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CFD-ACETM
Theory Manual
Version 5
October 1998
CFD Research Corporation

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All rights reserved. Published 1998
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CFD-GEOM contains SISL the SINTEF Spline Library
Copyright 1989-1998
by SINTEF Applied Mathematics, Oslo, Norway
CFDRC Confidential
Table of Contents
List of Figures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ix
List of Tables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xi
Nomenclature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xiii
Roman Symbols . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xiii
Greek Symbols . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xv
Subscripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xvii
Superscripts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xvii
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xix
Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .xix
Audience . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xx
Summary of Features . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .xxi
Grids . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxi
Phenomena Simulated . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxi
Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxii
Density Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxii
Viscosity Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxii
Specific Heat Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxii
Fluid Conductivity Options. . . . . . . . . . . . . . . . . . . . . . . . . . . xxii
Species Mass Diffusion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiii
Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiii
Turbulence Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiii
Gas Phase Chemical Reaction Models . . . . . . . . . . . . . . . . . xxiii
Surface Reaction Models . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiii
Spray Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiii
CFD-ACE Theory Manual
iii
Table of Contents
Radiation Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiv

Boundary Conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiv
Source Terms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiv
Solution Methodology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxv
Control Volume Approach . . . . . . . . . . . . . . . . . . . . . . . . . . . xxv
Pressure-Based Solution Algorithm . . . . . . . . . . . . . . . . . . . xxvi
Iterative Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxvi
Chapter 1
Domain Modeling
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Structured Grids. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Multi-Domain Approach . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Coordinate Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Cartesian Coordinates . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Body-Fitted Coordinates. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Blockage Concept . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Chapter 2
Basic Governing Equations

Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Continuity Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Momentum Equations. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Energy Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Rotating Frame of Reference . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Favre Averaged Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Generalized Transport Equation . . . . . . . . . . . . . . . . . . . . . . . . . .
Chapter 3
1-1
1-1
1-2
1-4
1-4
1-4
1-8
2-1
2-1
2-2
2-3
2-4
2-5
2-9
Discretization Methods
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-1
Finite Volume Approach . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-1
Transient Term. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-3
Convection Term . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-3
First-Order Upwind Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-5
Central Difference Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-6
Second-Order Upwind Scheme. . . . . . . . . . . . . . . . . . . . . . . . . . . 3-7
Smart Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-7
Other Higher-Order Schemes . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-8
Osher-Chakravarthy Scheme . . . . . . . . . . . . . . . . . . . . . . . . . 3-8
Diffusion Terms. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-8
Source Term . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-10
iv
Table of Contents
Finite Difference Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-11

Pressure Gradient Term . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-12
Chapter 4
Velocity-pressure Coupling
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Continuity and Mass Evaluation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pressure -correction Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
SIMPLEC Algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Chapter 5
Special Topics
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Moving Grid Implementation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Conjugate Heat Transfer Analysis. . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Interface Constraints . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Equivalent Thermal Conductivity. . . . . . . . . . . . . . . . . . . . . . . . .
Turbulent Flow Considerations. . . . . . . . . . . . . . . . . . . . . . . . . . .
Chapter 6
5-1
5-1
5-4
5-5
5-6
5-8
Boundary Conditions
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
General Treatment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Inlet Boundaries . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Prescribed Mass Flux Inlet . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Prescribed Total Pressure Inlet . . . . . . . . . . . . . . . . . . . . . . . . . . .
Exit Boundaries . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Prescribed Pressure Exit . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Extrapolated Conditions Exit . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Combined Fixed Pressure and Extrapolated Exit . . . . . . . . . . . . .
Symmetry Boundaries . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Wall Boundaries . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Momentum Equations. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Enthalpy Equation. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Turbulence Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Chapter 7
4-1
4-1
4-6
4-6
6-1
6-1
6-2
6-2
6-3
6-5
6-5
6-6
6-6
6-7
6-7
6-7
6-8
6-9
Solution Methods
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Overall Solution Procedures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
SIMPLEC Algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
PISO Algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Under-relaxation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7-1
7-1
7-1
7-4
7-6
Table of Contents
Block Correction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7-7

Linear Equation Solvers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7-8
Whole Field Solver . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7-9
Conjugate Gradient Squared Solver . . . . . . . . . . . . . . . . . . . . . . 7-10
Chapter 8
Turbulence
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-1
Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-1
Baldwin-Lomax Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-3
Standard k-e Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-5
RNG k- Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-9
Kato-Launder k-e Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-10
k- Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-11
Low Reynolds Number k- Model . . . . . . . . . . . . . . . . . . . . . . . . . . . 8-12
Chapter 9
Reaction Models
Basic Definitions And Relations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-1
Composition variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-2
Chemical rate expressions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-3
Mixture fractions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-6
Instantaneous Chemistry Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-8
Single-Step Finite Rate Chemistry Model. . . . . . . . . . . . . . . . . . . . . . 9-10
Equilibrium Chemistry Model. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-11
Multi-Step Finite-Rate Reaction Model . . . . . . . . . . . . . . . . . . . . . . . 9-14
Surface Reaction Models. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-15
Turbulence-combustion Interaction. . . . . . . . . . . . . . . . . . . . . . . . . . . 9-16
Determination of PDF. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-17
Reaction Progress PDF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-18
Mixture Fraction PDF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9-18
Determination of Averaged Variables. . . . . . . . . . . . . . . . . . . . . 9-21
Chapter 10
Spray Model
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Size Distributions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Droplet Dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Droplet Evaporation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Droplet Source/Sink Terms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Mass Conservation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Momentum Conservation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
vi
10-1
10-2
10-4
10-6
10-8
10-9
10-9
Table of Contents
Energy Conservation. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Droplet Dispersion Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Droplet Break-up Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Droplet Collision/Coalescence Model. . . . . . . . . . . . . . . . . . . . . . . .
Chapter 11
10-10
10-11
10-12
10-16
Radiation Model
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-1
Blackbody Radiation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-1
Radiation Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-4
Radiation Characteristics of Gases . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-6
Radiative Transfer Equation (RTE). . . . . . . . . . . . . . . . . . . . . . . . . . . 11-6
Discrete Ordinate Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-9
Conjugate Heat Transfer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-12
AAQ Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-13
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . References-1
Appendix A
Fluid Properties
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-1
Density. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-1
Constant Density. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-1
Perfect Gas Law . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-1
Inverse Temperature Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-2
Viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-2
Constant Viscosity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-2
Power Law . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-2
Sutherlands Law . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-2
Specific Heat . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-3
Constant Specific Heat . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-3
Thermal Diffusivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-3
Mass Diffusivity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A-3
Appendix B
JANNAF Tables
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B-1
Appendix C
Discretization of Discrete Ordinate Equations

Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . C-1
vii
Table of Contents
viii
List of Figures
Introduction. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xix
Figure 1. Schematic Representation of CFD-ACE . . . . . . . . . . . . . . . . . . xx
Figure 2. Three-Dimensional Control Volume. . . . . . . . . . . . . . . . . . . . .xxvi
Chapter 1
Domain Modeling
Figure 1-1.
Figure 1-2.
Figure 1-3.
Figure 1-5.
Chapter 3
Structured Grid Nomenclature. . . . . . . . . . . . . . . . . . . . . . . . .

Structured Grids for a Backward-Facing Step . . . . . . . . . . . . .
Structured Multi-Domain Grid . . . . . . . . . . . . . . . . . . . . . . . . .
Covariant and Contravariant Base Vectors . . . . . . . . . . . . . . . .
1-2
1-3
1-4
1-7
Figure 3-1. Schematic: A control-volume in 3-D body-fitted Coordinate . 3-2
Figure 3-2. 2-D Stencil: Discretization of Convection and Diffusion Terms 3-5
Chapter 5
Special Topics
Figure 5-1. Schematic: Flow Field Around Automobile During Defrost . . 5-5
Figure 5-2. Interfacial Conditions for Conjugate Heat Transfer . . . . . . . . . 5-6
Chapter 6
Boundary Conditions
Figure 6-1. Boundary Cell. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6-2
Chapter 7
Solution Methods
Solution Flowchart for SIMPLEC Algorithm . . . . . . . . . . . . . . . . . . . . . . . 7-3
Figure 7-2. Solution Procedure for a Single Dependent Variable . . . . . . . . 7-4
ix
List of Figures
Solution Flowchart for PISO Algorithm. . . . . . . . . . . . . . . . . . . . . . . . . . . . 7-5

Figure 7-4. Form of the Coefficient Matrix A . . . . . . . . . . . . . . . . . . . . . . . 7-9
Chapter 11
Radiation Model
Figure 11-1. Spectral Emissive Power of a Blackbody at Different
Temperatures (Siegel and Howell) . . . . . . . . . . . . . . . . . . . . . 11-3
Figure 11-2. Schematic Depicting the Radiative Heat Transfer in an EmittingAbsorbing and Scattering Gray Medium . . . . . . . . . . . . . . . . 11-8
List of Tables
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xix
Table 1. Boundary Conditions in CFD-ACE Structured Solver . . . . . . . . xxiv
Chapter 11
Radiation Model
Table 11-1. Direction Cosines and Their
Associated Weights for the S4 Approximation . . . . . . . . . . . .11-11
xi
List of Tables
xii
Nomenclature
Roman Symbols
area
link coefficient
convective flux at a cell face
CP
specific heat at constant pressure
C1
coefficient of production of in -equation
C2
coefficient of destruction of in -equation
coefficient in the eddy viscosity relation in k- model
species molar concentration
diffusive flux at a cell face
damping coefficient or blending factor
ei
covariant base unit vector
ei
contravariant base unit vector
xiii
Nomenclature
xiv
Roman Symbols
mixture fraction
mass flux at a cell face
acceleration due to gravity
stagnation or total enthalpy
static enthalpy, magnitude of a covariant base vector
radiation intensity
thermal conductivity
turbulent kinetic energy (TKE)
turbulent length scale
molecular weight
mass
ni
number of moles of ith species
rate of production of turbulent kinetic energy
pressure
heat flux
universal gas constant
Re
Reynolds number
droplet radius
temperature
T+
normalized temperature in wall units

Greek Symbols
Greek Symbols
Nomenclature
time
contravariant component of velocity
cartesian component of velocity in x-direction
ui
cartesian component of velocity in ith direction
friction velocity
u+
normalized velocity in wall units
velocity vector
Cartesian component of velocity in y-direction
We
Weber number
Cartesian component of velocity in z-direction
Cartesian coordinate
xi
mole fraction of ith species
Yi
mass fraction of i th species
y+
normalized distance from the wall in wall units
direction cosine
direction cosine, parameter in Osher-Chakravarthy scheme
xv
Nomenclature
xvi
Greek Symbols
diffusion coefficient
direction cosine
rate of turbulence dissipation
curvilinear coordinate
generic transport variable
Von-Karman constant, surface emissivity
element potential
molecular (laminar) dynamic viscosity
eddy (turbulent) dynamic viscosity
molecular (laminar) kinematic viscosity
eddy (turbulent) kinematic viscosity
density
laminar Prandtl or Schmidt number, scattering coefficient
turbulent Prandtl or Schmidt number, scattering coefficient
ij
shear stress tensor
wall shear stress
solid angle
frequency
Subscripts
Subscripts
Superscripts
Nomenclature
black body
droplet
node or cell on the East side
cell face on the East side
cell or nodal index in direction
node or cell on the North side
cell face on the North side
node, cell center, or control volume
node or cell on the South side
cell face on the South side
node or cell on the West side
cell face on the West side
time level
wall units
xvii
Nomenclature
xviii
Superscripts
Introduction
Overview
CFD-ACE Structured Flow Solver is one module of the CFD-ACE+

analysis package. It provides the tools to specify, and iteratively
solve, the equations that describe the physical processes for a wide
variety of fluid flow and heat transfer problems.
A diagram of the CFD-ACE Structured Flow Solver is shown in figure 1. As a front-end for the solver, CFD-ACE+ includes a graphical
user interface, CFD-GUI, that builds the input file for the flow solver.
For details on CFD-GUI see CFD-GUI for CFD-ACE Structured
Flow Solver. The solver consists of two modules called the Preprocessor and the Analysis code. The Preprocessor accepts inputs from a file
and checks the consistency of the inputs. The input language used is
described in the CFD-ACE Command Language Manual. The problem is then passed to the Analysis Code which iteratively solves the
problem posed. Solution values (Graphics Files) at each cell are written to disk so that results can be plotted and pertinent information
extracted.
xix
Introduction
Audience
CFD-GUI
Graphical User
Interface
Input File
Preprocessor
Structured
Multi-Domain
Grid
Graphics
Files
Results
File
Analysis
Figure 1. Schematic Representation of CFD-ACE

The purpose of this manual is to give technical details on the relevant
physics, models, and numerical procedures used in the CFD-ACE
Analysis code.The manual is divided into a number of chapters such
that you can study a particular aspect of the Analysis code that is of
interest. However, you are advised to go through the manual from the
beginning to the end to follow the logical sequence in which the theoretical foundation has been laid.
Audience
xx
In order to adequately understand this manual, you are expected to

have taken undergraduate level courses in fluid mechanics, thermodynamics, heat transfer, and numerical methods. Adequate familiarity
with differential and integral calculus, linear algebra and matrix theory is also required.
Summary of Features
Summary of
Features
Introduction
The following features of the CFD-ACE structured flow solver are

discussed in the remained of this chapter. Features discussed include:
Grids
Grids
Phenomena Simulated
Properties
Models
Boundary Conditions
Solution Methodology
CFD-ACE employs a structured, multi-domain, body-fitted-coordinated-system approach to enable the user to simulate flows in complex geometric configurations. Solid obstacles to flow are easily
modeled with blockage concept.
While the CFD-ACE structured flow solver is very versatile with
respect to the geometric complexity it can accommodate, there is little
geometric modeling and grid generation capability built into the program. CFD-ACE assumes that suitable grids have been constructed
elsewhere and can be imported. The primary grid generator supported
by this program is CFDRCs CFD-GEOM [4]. However, CFD-ACE
structured flow solver can read grids in Plot3D format, and it also has
interfaces to the ICEM-CFD/CAE and GRIDGEN programs.
Phenomena
Simulated
CFD-ACE structured solver can simulate a wide variety of flow problems:
Laminar Flow. For this type of problem, the relevant dependent

variables are pressure correction (or continuity) and Cartesian
velocity components. For two-dimensional axisymmetric models,
the axial, radial and circumferential velocity components are used
instead of the Cartesian velocity components.
Turbulent Flow. This type of problem involves the use of a turbulence model which generally requires the solution of additional
transport equations.
Heat Transfer. This problem requires the solution of total
enthalpy. Solid regions in which only heat conduction is allowed
xxi
Introduction
Summary of Features
can be incorporated to provide conjugate heat transfer capability. Radiative heat transfer can be accounted for as well.
Mixing and Reacting Flows. This type of problem requires the
solution of additional equations for mixture fractions or species
mass fractions.
Steady-state or Transient. For all types of problems, phenomena can be simulated in either steady-state or time-dependent
fashion.
Incompressible or Compressible. Flow speeds for problems can
range from low speed subsonic to transonic and supersonic.
Properties
Several options for fluid density, viscosity, specific heat, fluid conductivity, and species mass diffusion are available within the CFDACE structured flow solver.
Density Options
Constant
Temperature-dependent
Pressure-dependent
Ideal Gas Law
The fluid molecular weight, which enters the temperature-dependent

and Ideal Gas Law options, can be specified directly or it can determined by the program using a fluid properties database, as in the case
of mixing or reacting flows.
Viscosity Options
Constant
Sutherland's Law (direct input of constants)
Sutherland's Law (constants determined from local mixture)
Polynomial in Temperature
Kinetic Theory of Gases (for multicomponent mixtures)
Non-Newtonian Power Law
Non-Newtonian Carreau Law
Specific Heat Options
Constant
Calculation from JANNAF relations based on local mixture
Fluid Conductivity
Options
Constant
Constant Prandtl Number
Polynomial in Temperature
xxii
Summary of Features
Introduction
Species Mass Diffusion
Kinetic Theory of Gases (for multicomponent mixtures)
Species mass diffusion can be accounted for by the following:
Constant Schmidt Number

Multicomponent Diffusion Model
Models
Physical models are required for some phenomena common to CFD

applications, notably turbulence, chemical reaction, surface reaction
and spray modeling. CFD-ACE provides one or more models for each
of these phenomena.
Turbulence Models
Constant Eddy Viscosity

Baldwin-Lomax
K-epsilon
RNG K-epsilon
Low Reynolds Number K-epsilon
K-omega
Gas Phase Chemical

Reaction Models
Instantaneous
Equilibrium
One-step Finite Rate
Multi-step Finite Rate
Surface Reaction Models
The surface reaction models can account for deposition or removal of

particular chemical species at solid surfaces. Three methods are available for specifying the surface reaction rates.
Spray Model
The spray model provides the following features:
Sticking coefficient method

Simplified chemistry method
Full kinetics chemistry method
Tracking liquid droplets or solid particles through the calculation

domain
Complete coupling between the gas-phase velocity and the particle velocity
Exchanging heat with the surrounding gas
xxiii
Introduction
Summary of Features
Evaporating liquid droplets providing a mass source to the gas

phase
Radiation Models
Two radiation models are available, a gray model and a non-gray

model. For the gray model, radiative properties are not a function of
local wavelength or temperature. For the non-gray model, radiative
properties are a function of wavelength, and can be specified in discreet wavelength bands. Both models use a Discreet Ordinate Method
approach.
Boundary
Conditions
CFD-ACE provides a variety of boundary conditions common to fluid

flow problems. The types of boundary conditions and variations are
listed in table 1.
Table 1. Boundary Conditions in CFD-ACE Structured Solver
Type
Variations
Inlets
Fixed velocity, fixed total pressure, and swirler
Outlets
Fixed velocity, fixed pressure, extrapolated pressure and combined
Walls
Stationary, sliding or rotating

Adiabatic, isothermal, specified heat flux, external convection, external heat transfer (radiation
and convection)
Surface reaction
Thin Walls
--
Material Interfaces Surface reaction and contact resistance
Source Terms
xxiv
Symmetry
--
Mixing plane
--
Periodic
Grid I- and K-directions
Additionally, source terms from gravity, coordinate system rotation,

and momentum resistances (such as those due to flow through porous
media) can be specified. CFD-ACE also provides a fan model which
introduces the momentum sources from an axial flow fan. Volumetric
or total heat sources over solid regions can be applied to simulate
heat-generating solid components.
Summary of Features
Solution
Methodology
Introduction
Several aspects of the CFD-ACE structured flow solver solution

methodology are of practical interest:
Control Volume
Approach
Cell-centered control volume approach to discretizing the governing equations

Pressure-based solution scheme
Iterative nature of the solution scheme
CFD-ACE uses a control-volume approach; this simply means that

the discretized equations are formulated by evaluating and integrating
fluxes across the faces of control volumes in order to satisfy the relevant conservation equations. Each control volume is, topologically, a
cube with six faces and six direct neighbors (see figure 2). The cellcentered aspect of the CFD-ACE approach means that each dependent
variable is solved-for at the center of each control volume and the values obtained are considered to prevail over the entire control volume.
When evaluating convective fluxes over a control volume, differencing schemes of varying accuracy can be used. CFD-ACE offers a
range of differencing schemes from first-order upwind, to secondorder central differencing, to third-order schemes used in high-speed
flows. These schemes can be independently selected for each variable
to be solved.
CFD-ACE also provides either first-order Euler differencing or the
Crank-Nicolson scheme for transient flows.
xxv
Introduction
Summary of Features
L
P
S
Figure 2. Three-Dimensional Control Volume
Pressure-Based Solution
Algorithm
CFD-ACE uses a pressure-based solution algorithm which means that

an equation is derived for the pressure (or pressure correction) instead
of the density, as would be the case with a density-based solution
algorithm. If density is dependent upon pressure, then the appropriate
algebraic equation for density is solved once the pressure is known.
The advantage of a pressure-based approach is that it can be used for
very low-speed flows where there is, practically speaking, no dependence of density upon pressure. The pressure-based approach can also
be extended into the very high-speed flow regimes.
Iterative Scheme
CFD-ACE employs an iterative solution scheme in which the assembled equations for each dependent variable are solved sequentially
and repeatedly with the goal of improving the solution at each iteration, finally reducing errors to acceptably small values. The nonlinear
and coupled nature of the equations makes it necessary to restrain or
under-relax the iteration-to-iteration changes in the variables in order
to obtain convergence of the solution procedure.
xxvi
Introduction
Domain Modeling
The first step in the CFD analysis process is to construct a geometric

model over which the relevant transport equations can be numerically
integrated. The geometric model generation, which may also be called
domain modeling, is akin to the building of a solid model in structural
analysis. The domain model is an integral part of the model specification.
In this chapter, the user is familiarized with the domain model used by
CFD-ACE. CFD-ACE employs a structured, multidomain, body-fitted-coordinated-system approach to enable the user to simulate flows
in complex geometric configurations. Solid obstacles to flow are easily modeled with blockage concept.
Structured Grids
The CFD-ACE structured flow solver supports structured grid topologies. Structured grids use a structured arrangement of control volumes, or cells, to discretize the problem domain. The cells are
arranged into rows, columns, and layers. The position of each cell,
relative to other cells, is uniquely determined by a series of three integers (I, J, K), corresponding to the row, column, and layer in which
the cell resides.
A single structured grid consists of a structured arrangement of cells
which form a computational square for two-dimensional models and a
computational cube for three-dimensional models. The two-dimensional model is made up of L x M control cells where L is the number
1-1
Chapter 1: Domain Modeling
Multidomain Approach
of cells in the I-direction and M is the number of cells in the J-direction. The three-dimensional model consists of L x M x N control cells
where L and M are defined as for the two-dimensional model, and N
is the number of cells in the K-direction. Two-dimensional and threedimensional structured grids are shown in figure 1-1. Note that in
each direction, there is one more cell vertex than cells.
J =M
K=N
K= 1
J=1
I=1
I=L
J =M
I=L
J=1 I=1
Figure 1-1. Structured Grid Nomenclature
Multidomain
Approach
1-2
Construction of a single structured grid may be a difficult task in complex configurations. For illustrative purposes, consider the flow over a
backward-facing step. If a single structured grid is constructed, it
would be highly skewed behind the step as can be seen in figure 1-2a.
To circumvent this difficulty, CFD-ACE employs a powerful methodology known as the multidomain approach. If the flow domain for the
Multidomain Approach
backstep problem is divided into two domains, grids can be conveniently constructed in each domain as shown in figure 1-2b.
(a) Single-domain Approach
(b) Multiple-domain Approach
Figure 1-2. Structured Grids for a Backward-Facing Step

In CFD-ACE, multidomain grids have the following characteristics.
The grids must not overlap and must be joined at their boundary
surfaces.
The boundary surfaces of each cell in grids on opposite sides of a
boundary must match exactly.
A more complex example of a multidomain grid is shown in figure 13.
1-3
Coordinate Systems
Figure 1-3. Structured Multidomain Grid
Coordinate
Systems
In CFD-ACE, two domain coordinate systems are available: Cartesian or body-fitted (BFC).
Cartesian
Coordinates
In the Cartesian system, the I grid direction is aligned with the X-axis,
the J grid direction is aligned with the Y-axis, and the K grid direction
is aligned with the Z-axis. (Two-dimensional Cartesian grids are thus
restricted to the X-Y plane.)
Body-Fitted
Coordinates
A body-fitted grid is one in which the I-, J-, and K-direction grid lines
are allowed to bend and curve through space to conform to the boundaries of the flow domain (see figure 1-3). (Two-dimensional body-fitted grids are also restricted to the X-Y plane.)
In general in BFC systems, grid lines in the same direction are not
parallel and grid lines in different directions are not perpendicular. For
illustrative purposes, let us consider a 2-D BFC grid and the corre-
1-4
Coordinate Systems
sponding curvilinear coordinate system (, ) as shown in figure 1-4.

The cell indices i and j respectively vary along and coordinate
directions. Mathematically, a BFC system can be viewed as a coordinate transformation from a physical domain to a computational
domain as illustrated in figure 1-4.
M+1
cell, (I,J)
J,
3
I,,
2
J=1
I= 1
x
0
(a) Physical Domain
2...
...L L+1
(b) Computational Domain
Figure 1-4. Coordinate Transformation from Physical to Computational Domain

For a 3-D domain each grid point can be identified by (x, y, z) or by
integer values of (, , ) corresponding to (I, J, K). The coordinate
transformation can be expressed as
x = x ( , , )
= ( x, y, z ), or y = y ( , , )
= ( x, y, z ), z = z ( , , )
(1-1)
= ( x, y, z ),
A few basic relations between the Cartesian and BFC systems will be
presented below. Interested users should refer to Thompson et al,
1-5
Coordinate Systems
(1985) for a comprehensive mathematical treatment of the BFC system. To facilitate the use of tensor notation, (1, 2, 3) will be used to
denote (, , ). In a BFC coordinate system, the covariant base vectors are defined as
r
j = -------- ; j = ( 1, 2, 3 )
j
(1-2)
where r is the position vector and is equal to xi + yj + zk, and contravariant base vectors are defined as
2 3 2 3 1 3 1 2
1
= ---------------; = ---------------- ; = ---------------J
J
J
(1-3)
where J is the Jacobian defined as J = (1 x 2) . 3. The Jacobian is

simply the volume of each cell, j is a base vector along the j coordinate line, and j is a base vector normal to the surface formed by i
and k ( i j k ) . Figure 1-5 depicts the covariant and contravariant bases for a 2-D BFC system.
1-6
Coordinate Systems
Figure 1-5. Covariant and Contravariant Base Vectors

From the very definition, the covariant and contravariant base vectors
satisfy the relationship
j
i = ij
(1-4)
where ij is the Kronecker delta. But note that j and j are not necessarily unit vectors. Covariant base unit vectors can be defined as
j
e j = ---- , h j = j =
hj
x 2 y 2 z 2
-------+ -------- + ------- 1
2
3
(1-5)
where hj is usually called a scale factor.

The BFC representation of some common differential operators that
appear in fluid flow equations will be presented below in conservative
form without any formal derivation.
1-7
Blockage Concept
1
k
f = --- -------- ( J f )
J k
Gradient:
Divergence:
Curl:
1
k
V = --- -------- ( J V )
J k
1
k
V = --- -------- ( J V )
J k
(1-6)
(1-7)
(1-8)
Laplacian:
Blockage Concept
1-8
1
i
j
2f = --- ---------------- [ Jf ]
J i j
(1-9)
In many engineering problems, the flow domain consists of internal

obstacles such as baffles, tubes, fins, vanes etc. Construction of grids
excluding such obstacles from the computational domain can be very
difficult, and even if it could be done, the grids would be very
skewed, adversely affecting convergence and accuracy of the solutions. In CFD-ACE, this difficulty is circumvented by employing the
blockage concept. The internal obstacles are included in the flow
domain and gridding is done through them. However in the analysis
module, these regions are blocked off and no flow is permitted
through them by treating their surfaces as impermeable boundaries.
An example of a two-dimensional flow problem is shown in figure 16a and two possible grid layouts, one with blockage and another without blockage, are displayed in figure 1-6b and figure 1-6c. The
numerical treatment of blockages is not discussed here and interested
readers should consult the book by Patankar (1980).
Blockage Concept
(a) Schematic of the Flow
(b) Grid Generated Without Utilizing

Blockage Concept
(c) Grid Generated Utilizing

Blockage Concept
Figure 1-6. Illustration of Blockage Concept for the Flow over a Cylinder in a Channel
1-9
1-10
Blockage Concept
Introduction
Basic Governing Equations
In the CFD-ACE methodology, fluid flows are simulated by numerically solving partial differential equations that govern the transport of
flow quantities also known as flow variables. These variables include
mass, momentum, energy, turbulence quantities, mixture fractions,
species concentrations, and radiative heat fluxes. The variables for
which transport equations have to be solved will depend on the nature
of the flow problem. In this chapter, the basic governing equations
for the conservation of mass, momentum and energy are presented.
Chapters 8 and 9 introduce the transport equations for other flow variables.
CFD-ACE employs conservative finite-volume methodology and
accordingly all the governing equations are expressed in conservative
form. Cartesian coordinate system and tensor notation are generally
employed in which repeated indices imply summation over all coordinate directions. The user should note that CFD-ACE solves the governing equations in a cylindrical coordinate system for 2-D axis
symmetric flow problems. These equations can be found in any fluid
mechanics text (e.g., Wylie, 1974 and Schlichting, 1979) and therefore are not presented here.
Continuity
Equation
In any fluid flow in which the continuum hypothesis holds mass conservation can be expressed as
2-1
Chapter 2: Basic Governing Equations
Continuity Equation
----------- + - ( u j ) = m
x
t
j
(2-1)
where uj is the j th Cartesian component of the instantaneous velocity, is the fluid density, and m represents the rate of mass generation in the system. Typical examples of mass generation include
surface reaction, spray vaporization etc.
Momentum
Equations
These equations are derived from the law of conservation of momentum.
p ij
---- ( u i ) + ------- ( u i u j ) = ------ + --------- + f i
t
x i
x i x i
(2-2)
In the preceding equation p is the static pressure, ij is the viscous

stress tensor and fi is the body force. For Newtonian fluids ij can be
related to the velocity gradients through
u u 2 u k
ij = -------i + -------j --- -------- ij
x j x i 3 x k
(2-3)
where is the fluid dynamic viscosity and ij is the Kronecker

delta. Substitution of equation 2-3 in equation 2-2 results in the
Navier-Stokes Equations.
p
---- ( u i ) + ------- ( u i u j ) = -----t
x j
x i
u u 2 k (2-4)
+ ------- -------i + -------j --- --------- ij
x j x i x i 3 x k
+ f i
2-2
Continuity Equation
Energy Equation
The equation for the conservation of energy can take several forms.
In CFD-ACE, the user may choose either static enthalpy or stagnation enthalpy depending on the application. The static enthalpy form
of the energy equation can be expressed as
u i
q p
p
( h ) + ------- ( u j h ) = -------j + ------ + u j ------- + ij ------x j
x j
t
x j
x j t
------- ( J ij h i ) + S a
x j
(2-5)
Here, J ij is the total (concentration-driven + temperature-driven) diffusive mass flux for species i which will be given later, h i represents
the enthalpy for species i, S a stands for additional sources due to
surface reaction, radiation and liquid spray and, qj is the j-component of the heat flux. Fouriers Law is employed to model the heat
flux
T
q j = K ------x j
(2-6)
where K is the thermal conductivity.

The above equation is not strictly conservative by its nature and is
recommended for incompressible and low Mach number flows. On
the other hand, the total enthalpy form of the energy equation is fully
conservative and is recommended for high speed compressible flows.
The total enthalpy H is defined as
uj u j
H = h + -------2
(2-7)
and the governing equation for H is obtained by adding the fluid

kinetic energy equation to the static enthalpy equation
2-3
Continuity Equation
T
---- ( H ) + ------- ( u j H ) = ------- K ------- + p
------ + ------- ( u )
t
x j
x j x j t x i ij j
------- ( J ij h i ) +S a + f i u i
x j
Rotating Frame of
Reference
(2-8)
The conservation equations presented so far are for a stationary frame

of reference. In many applications such as turbomachinery problems
or flows around propellers and windmills it is more convenient to deal
with rotating systems. Assuming that the system rotates at a constant
angular speed, and defining u i as the i-th component of the velocity
vector relative to the rotating frame, w i as the i-th component of the
entrainment velocity vector (W = R), we have for the absolute
velocity component:
vi = ui + wi
Since the entrainment velocity does not contribute to the mass balance, the continuity equation, equation 2-1, remains invariant.
Regarding the momentum equation, equation 2-2, it is well known
that observers in the two systems of reference will not see the same
field of forces since the inertia term, i.e. the RHS of equation 2-2,
changes when passing from one system to the other. It can be shown
that under a steadily rotating system the momentum equation for the
relative velocity components goes as follows,
p ij
---- ( u i ) + ------- ( u i u j ) = ------ + --------- + f i 2 ipj p u j
x i
t
x i x i
(2-9)
( j x j i j x i j )
here ipj is the alternating tensor. Compared with equation 2-2, the
above equation has two additional terms on the right hand side, the
2-4
Continuity Equation
first one is known as the Coriolis force and the second one is referred
to as the centrifugal force. These two forces, acting on a fluid particle
the rotating system, play a very important role in rotating flows.
With the understanding that u stands for the relative velocity and
t is with reference to the rotating frame too equation 2-5 is still
valid for static enthalpy.
However, the total enthalpy equation, equation 2-8, is no longer valid
for the rotating system. In order to arrive at a new total enthalpy
equation, we simply repeat the process in which equation 2-8 has
been obtained. First multiply the momentum equation (2-9) by u i and
then add to the static enthalpy equation (2-5) we have,
p
---( I ) + ------- ( u j I ) = ------- K ------- + ------ + ------- ( ij u j )
t
x x j t x i
x j
j
------- ( J ij h i ) + S a + f i u i
x j
(2-10)
here, the quantity I is defined as follows,
ui ui wi wi
I h + -------- ----------- = H w i v i
2
2
(2-11)
Clearly, the RHS of equation 2-10 is identical to that of equation 2-8.

Because of this, the quantity, I, is called rothalpy and it measures the
total energy content in a steadily rotating frame of reference. In the
CFD-ACE code, by default the rothalpy equation, equation 2-10, is
solved if user specifies a rotating frame.
Favre Averaged
Equations
The fundamental equations of fluid dynamics that have been introduced in the preceding sections are, in general, applicable to Newtonian fluid flow under steady or transient, incompressible or
compressible, laminar, transitional or turbulent conditions. The nonlinearity of the Navier-Stokes equations, coupled with the complexity
of the boundary conditions, makes it impossible to obtain analytical
solutions for all but a limited number of flows of engineering interest.
2-5
Continuity Equation
Hence one is forced to resort to approximate or numerical methods.

Even though a wide variety of numerical techniques can be applied to
solve the Navier-Stokes equations for laminar flows, Direct Numerical Simulation (DNS) of turbulent flows is feasible only at very low
Reynolds numbers. Turbulent flows are inherently unsteady and they
contain a wide range of time and length scales, and resolution of these
scales requires very short time steps and fine grids. The CPU and
memory requirements are too large even for the fastest and largest
present day computers.
As most engineering applications only require time-mean quantities,
the Navier-Stokes equations are usually averaged over time or ensemble of statistically equivalent flows to yield averaged equations. In
the averaging process, a flow quantity is decomposed into mean and
fluctuating parts. The following two types of averaging are generally
used.
Reynolds (or time) Averaging:
1
= + where = --- ( t o + T ) dt
T
to
(2-12)
Favre (or density) Averaging:
= + where =
(2-13)
Note that overbar denotes Reynolds averaging while tilde denotes

Favre averaging. The time period of averaging, T, should be large
compared to the fluctuation time scale so that mean quantities are stationary over a number of samples. The user also should bear in mind
that the mean quantities can vary in time on a scale much larger than
T.
Applying the Favre averaging procedure to equation 2-1, we get the
Favre-averaged continuity equation
2-6
Continuity Equation
----------- + - ( u j ) = m
t x j
(2-14)
Similarly when the Navier-Stokes equations equation 2-2 are averaged, we obtain the Favre-averaged Navier-Stokes (FANS) equations
given below. (For detailed derivation, see Cebeci and Smith, 1974.)
p
---- ( u i ) + ------- ( ui uj ) = -----t
xj
xi
u u 2 u m
+ ------- -------i + -------j --- ---------- ij(2-15)

xj x j x i 3 x m

+ ------- u i u j
x j
The FANS equations contain less information than the full NS equa-
called the Reytions, but have additional unknown terms u i u

j
nolds stresses. These correlations between the fluctuating components
arise in the averaging process, and need to be modeled to achieve closure of the FANS equations. All the turbulence models available in
CFD-ACE employ the generalized Boussinesq eddy viscosity concept
in which the Reynolds stress u u is treated as a linear function
i
of the mean strain rate
u u 2 u m 2
ui uj = t -------i + -------j --- ---------- ij --- k ij
x j x i 3 x m 3
(2-16)
Here t is known as the turbulent eddy viscosity and k is half the

trace of the Reynolds stress tensor. Various turbulent models differ in
the way t is estimated. The models employed in CFD-ACE are discussed in Chapter 8.
2-7
Continuity Equation
1
k = --- u ku k
2
(2-17)
By substituting equation 2-16 into equation 2-15, we obtain the modeled FANS equations
p
---- ( u j ) + ------- u i u j = -----t
x j
x i
u u 2 u m
+ ------- ( + t ) -------i + -------j --- ---------- ij (2-18)

x j
x j x i 3 x m
2
--- ------- ( k )
3 x i
After applying the averaging procedure to the static enthalpy equation we have,
p
T
h -----p
--------- + - ( u j h ) = ------- K ------- + ------ + u j ------x j x j t
x j
x j
t
ui
+ ij ------- ------- ( J ij h i ) + S a
x j x j
(2-19)
u i
------- uj h + ij ---------x j
x j
Clearly, two additional terms containing fluctuating enthalpy and

velocity components appear on the RHS. The first term contains the
Reynolds flux tensor that is modeled, in analogy with the modeling of
Reynolds stress tensor, as follows,
h
T
uj h = t ------- = C p t -----xj
xj
2-8
(2-20)
Continuity Equation
t is known as the turbulent or eddy diffusivity and is related to the

turbulent viscosity through the turbulent Prandtl number t,
t = -----t
t
The second term arises from the viscous dissipation and is modeled as
follows:
When the rate of dissipation of turbulent kinetic energy, , is solved
u i
ij ---------- =
x j
When is not solved (e.g. when Baldwin-Lomax model is used),
u i
u i u u 2 u k
ij ---------- = t ------- -------i + -------j --- -------- ij
x j
x j x j x i 3 x k
Similarly, the Farve-averaged total enthalpy equation reads,
T p
H
) = ------ K ------- + ------ + ------- ( ij uj )
----------- + ------- ( u j H
x j x j
x j
t x i
t
------- ( J ij h i ) + S a + fi ui
x j
(2-21)
Here the Reynolds stress tensor is modeled after equation 2-16.
Generalized
Transport Equation
The user may have noted that all governing equations, except the continuity equation, possess a common form and can be expressed in a
general form as
2-9
Continuity Equation

---- ( ) + ------- ( u j ) = ------- ------- + S
x j
t
x j x j
Transient
Convection
Diffusion
(2-22)
Source
The equations for the other variables such as the turbulence quantities, species mass fractions which will be introduced in chapters 9 and
10 also exhibit the same form. Thus, the symbol may represent any
of the velocity components, enthalpy, or other scalar flow variables.
In the preceding equation, the overbar and tilde have been dropped for
convenience.
In equation 2-23, is the effective diffusivity and is modeled as

= --- + -----t
t
(2-23)
S is a generalized source term which represents the mechanisms for

the generation and destruction of . In addition, any term that cannot
be conveniently expressed as convection or diffusion (e.g., the pressure gradient term in the momentum equations) can, in general, be
lumped into the source term. S, and will, in general, be different for different equations.
Before the user proceeds to the next chapter in which the governing
equations are discretized, he/she should bear in mind that CFD-ACE
solves the fluid flow equations in their fundamental form for laminar
flows and in Favre-averaged form for turbulent flows.
2-10
Introduction
The Partial Differential Equations (PDEs) governing fluid flows have

been presented in the previous chapter. A numerical method to solve
these PDEs consists of the discretization of the PDEs on a computational grid, the formation of a set of algebraic equations, and the solution of the algebraic equations. The numerical method yields a
discrete solution of the flow field which is comprised of the values of
the flow variables at the grid points. In this chapter, the discretization
of the governing equations is presented. In CFD-ACE methodology,
the finite-volume approach is adopted due to its attractive capability
of conserving flow quantities. The details of the finite volume
approach and the discretization methods implemented in CFD-ACE
are presented in the following sections.
Finite Volume
Approach
In chapter 3, we have noted that all governing equations, except the

continuity equation, can be expressed in the form of a generalized
transport equation. Equation (2-23) written for a Cartesian coordinate
system, is also known as a Convection- Diffusion Equation because it
basically depicts the balance between the convection and diffusion of
the flow quantity . However, as most flow problems require the use
of body-fitted-coordinate (BFC) systems, let us rewrite equation (223), without detailed derivation, in terms of BFC coordinates (x, y,
z), (x, y, z), and (x, y, z).
1
1
1
k
ik
--- ---- ( J )+--- -------- { J ( V ) } = --- -------- Jg ------- + S (3-1)
J k
J t
J k
j
3-1
Chapter 3: Discretization Methods
Finite Volume Approach
with
jk
(3-2)
The user should note that tensor notation is used for the sake of brevity. Throughout this chapter, (, , ) and (1, 2, 3) may be used
interchangeably.
It has been noted in Chapter 1 that the flow domain is divided into a
number of cells known as control volumes. In the finite volume
approach of CFD-ACE, the governing equations are numerically integrated over each of these computational cells or control volumes. Let
us consider one such control volume as shown in figure 3-1 .
N
L
E
P
W
Figure 3-1. Schematic: A control-volume in 3-D body-fitted

Coordinate
The geometric center of the control volume, which is denoted by P, is
also often referred to as the cell center or the node. CFD-ACE
employs a colocated cell-centered variable arrangement, i. e. all flow
3-2
Transient Term
variables and fluid properties are stored at the cell center P. In other
words, the average value of any flow quantity within a control volume
is given by its value at the cell center. The finite-volume numerical
method essentially involves the integration of equation 3-1 over this
control volume.
[Equation3-1] Jd d d
(3-3)
In the next several sections, the numerical integration of each term in

equation 3-1 will be discussed.
Transient Term
The transient term of equation 3-1 is integrated as below.
--- ---( J ) Jd d d =
J t
t
( J ) d d d
(3-4)
o o

= ------------------------------------t
In the above, the superscript o denotes an older time, while no

superscript denotes the current or the new time. The cell volume, represented by , may change with time (in particular when moving
grids are used). Note that the above discretization holds good for both
the first-order Euler and second-order Crank-Nicolson schemes.
Convection Term
By defining a physical contravariant velocity component Uk such that

V = Ukek , the convection term can be rewritten as
3-3
Convection Term
1
k
C = --- -------- [ J ( V ) ]
J k
1 J
1
1 J
2
1 J
3
= --- ------ ----- U + --- ------ ----- U + --- ------ ----- U
J h 1
J h 2
J h 3
(3-5)
Integration of the above term over a control volume gives
Ce Cw + Cn Cs + Ch Cl = G e e G w w + G n n
(3-6)
Gss + Ghh Gll
with Ge, for example, defined as
J
1
G e = ----- U
h
1
e
(3-7)
In equation 3-6, Gs represent the mass fluxes through faces of the

control volume. Throughout this manual, upper-case subscripts, W, E,
S, N, L, and H are used to represent neighboring nodes on the west,
east, south, north, low and high sides of the control volume shown in
figure 3-1. The lower-case subscripts w, e, s, n, l, and h, are used to
represent the corresponding cell faces of the control volume. The
evaluation of the mass fluxes, G, will be described in the next Chapter
in which the issue of velocity-pressure coupling is addressed. The
evaluation of at control volume faces is described next.
For ease of illustration, let us consider a 2-D control volume as shown
in figure 3-2. Because the flow variable is available only at the cellcenters, the cell-face values of need to be interpolated. Various
interpolation schemes with varying levels of numerical accuracy and
stability are in use today. In CFD-ACE the user has a choice of several popular schemes, each of which is illustrated below in the evaluation of e, the value at the east cell face.
3-4
Convection Term
N
NE
NW
n
e
w
SW
SE
S
Figure 3-2. 2-D Stencil: Discretization of Convection and Diffusion

Terms
First-Order Upwind
Scheme
In this scheme, e is taken to be the value of at the upstream grid

point, i. e. e equals either P or E depending on the flow direction
at cell face e. Mathematically, the convective flux of at the east cell
face can be expressed as
UP
Ce
G p if G e > 0
= e
G e E if G e < 0
(3-8)
or in a more convenient form as

UP
Ce
E + p
E p
= G e ------------------ G e -----------------2
2
(3-9)
3-5
Convection Term
As its name implies, this scheme has first-order accuracy and is one of
the most stable schemes.
Central Difference
Scheme
In the conventional second-order accurate central difference scheme,

e is evaluated by averaging the values at grid points P and E. This
results in the following expression for the convective flux of at the
east cell face
CD
Ce
E + p
= G e -----------------2
(3-10)
In the preceding expression the arithmetic average of P and E is

used as if cell face e is equidistant from grid points P and E. In general, is assumed to vary linearly between P and E, and e is interpolated accordingly.
It is well known that conventional central difference scheme may give
rise to non- physical oscillations in the numerical solution. Moreover,
most iterative methods tend to be unstable when central differencing
is used to evaluate convection terms. For most problems, some
damping (or artificial/numerical viscosity) is needed for stability. In
CFD-ACE, central difference scheme with damping is constructed as
UP
C e = de C e
CD
+ ( 1 d e )C e
(3-11)
where de is a blending factor that combines the central scheme with

the first-order upwind scheme to produce a stable scheme. The quantity de is also known as a damping coefficient, the reason for which
will become obvious if equation 3-11 is rewritten as shown below.
p + E
E p
C e = G e ------------------ d e G e -----------------2
2
(3-12)
The scheme represented by the preceding equation has an order of

accuracy between 1 and 2. The user may note that de= 0 yields the
3-6
Convection Term
conventional second-order accurate central difference scheme, while

de = 1 results in the first-order accurate upwind scheme.
Second-Order
Upwind Scheme
In this scheme the cell face value is evaluated using two upstream
nodes. The cell face convective flux is given by
G 3--- 1--- if G > 0

e 2 p 2 W
e
Ce =
3
1
G e --- E --- EE if G e < 0
2
2
Smart Scheme
(3-13)
For the central difference scheme implemented in CFD-ACE, the

damping coefficient, i. e. the blending factor de, which is specified by
the user, is used throughout the flow domain. However, experience
has shown that damping is needed only in certain limited regions with
steep spatial variation of flow variables. In CFD-ACE, a unique
damping scheme, which will be called the Smart scheme, is
designed to adaptively calculate the damping coefficient depending
on the local variation of . A new function known as the Minimode
limiter is defined as follows
Minimode ( , ) = sign ( )max [ 0, min ( , ) ]
(3-14)
The Smart scheme with adaptive damping can also be represented by

equation 3-12 by defining de as
d e = 1 Minimode ( 1, r e )
(3-15)
where re is a parameter defined to measure the variation of . It is

convenient to introduce numerical subscripts for to represent the
functional form of re. Let i-1, i, and i+1 denote the grid points W, P,
and E respectively.
3-7
Diffusion Terms
i + 1 u i u
r e = ------------------------------------- with u = sign ( G e )
i + 1 i
(3-16)
Thus u is +1 or -1. The smart scheme reduces to the first-order

upwind scheme when re < 0, to central difference scheme when re > 1,
and to the second-order upwind scheme for 0<re<1.
Other Higher-Order Presently one higher order scheme with limiters is available in CFDACE for accurate shock capturing in high-speed flows. This scheme
Schemes
can be represented by equation 3-12 but with different expressions
for de.
Osher-Chakravarthy
Scheme
This scheme yields third-order accuracy with the damping coefficient

evaluated as
1
d e = 1 ------------ Minimode ( , r e )
2
1+
+ ------------- Minimode ( 1, r e )
2
1
3
(3-17)
3
1
where = --- and = ------------ .
Diffusion Terms
The diffusion term in equation 3-1 can be split into two parts: main
diffusion (j = k); and cross diffusion (j k). Lets consider main diffusion first, i.e.,
1
k
kk
D m = --- -------- Jg -------- , k = 1, 2, or 3
J k
k
(3-18)
Without loss of generality the k = 1 term will be used for derivation.

Integration of the term over a control volume, as shown in figure 3-1,
leads to
3-8
Diffusion Terms
D m J d
11
11
d d = Jg ------ Jg ----- e
w
(3-19)
It is easy to show that
Jg
11
A
= -------------------h 1 sin 1
(3-20)
where A1 is the area of the control volume face formed by

plane and 1 represents the angle between vector e1 and the plane
formed by e2 and e3 . By defining
1
A
D = --------------------------h 1 sin 1
(3-21)
we have
1
Dm J d d d
= De ( E p ) D w ( p W )
(3-22)
= ( D e + D w ) p + D e E + D w W
Therefore, D, the main diffusion coefficient needs to be evaluated at
the faces of each control volume.
The cross diffusion term is written as
jk
1
jk
D c = --- -------- Jg ------- ,j k
J k
j
(3-23)
21
For example consider D c
3-9
Source Term
21
Dc
21
21
J d d d = Jg ------ Jg ------
e
w
21
By defining D c
(3-24)
21
= --- Jg and assuming
4
1
ne = --- ( p + E + N + NE ) , etc., we have
4
21
Dc
21
J d d d = D e ( N + NE + S + SE )
21
Dw
(3-25)
( N + NW + S + SW )
Other cross terms can be similarly discretized.
Source Term
If the source term is a function of itself, it is linearized as

P
S = S + S
(3-26)
such that SP is negative. In general, both S p and SU can be functions

of . They are evaluated using the latest available value of , which is
generally taken to be the value of at the end of previous iteration.
The linearized source term is integrated over the control volume
which results in
S = Sp p + S U
(3-27)
where the coefficients SP and SU are given as follows.
Sp = S
3-10
(3-28)
Finite Difference Equation
SU = S
(3-29)
Users interested in further details regarding source term linearization

should refer to Patankar (1980).
Finite Difference
Equation
In the preceding sections, the general convection-diffusion equation

3-1 has been discretized term by term over a control volume. If the
numerically integrated transient, convection, diffusion and source
terms are assembled together, it results in the following linear equation.
ap p = a W W + aE E + a S S + a N N + aL L + aH H
+a SW SW +a SE SE +a NW NW +a NE NE
+a LS LS +a LN LN +a HS HS +a HN HN (3-30)
+a WL WL +a WH WH +a EL EL +a EH EH
+S U
The coefficients aP, aW, etc. are known as link coefficients, and the
above equation is known as a finite difference equation (FDE). This
equation is the discrete equivalent of the continuous flow transport
equation we started with.
This FDE, in general, is nonlinear because the link coefficients themselves are functions of p, W, etc. When an FDE is formulated for
each computational cell, it results in a set of coupled nonlinear algebraic equations. No direct matrix inversion method is available to
solve a set of nonlinear algebraic equations. Therefore an iterative
procedure is employed in CFD-ACE at every time step. A linear FDE
is formed by evaluating the link coefficients with the values of
available at the end of the previous iteration.
k
k+1
app
k+1
= anb nb
+S U
(3-31)
3-11
Pressure Gradient Term
Here, the compact notations anb and nb are used to represent the link
coefficients and the values of the flow variable corresponding to the
neighboring grid points. The superscripts k and k+1 denote the previous and current iteration numbers respectively. When the linear set
equation 3-31 is solved, we have an improved estimate for . This
improved estimate is used to update the link coefficients aP, anb and
SU and the linear set is solved again. The iterative procedure is
repeated until a converged solution is obtained. The solution procedures used to solve the linear set are discussed in chapter 8.
Pressure
Gradient Term
The pressure and velocity fields are strongly coupled in fluid flows.
For this and other reasons that will become obvious to the user in the
next chapter, the pressure gradient term appearing in the momentum
equations is treated differently from other source terms.
Let us consider the pressure gradient term of the x-momentum equation. In a BFC system, it is represented as
p
p
p
p
------ = ------ x + ------ x + ------ x
(3-32)
where x, x and x are given by

1
x = i
2
x = i
(3-33)
x = i
equation 3-32 may be represented in a compact form as shown below.
p k
p
------ = -------- ( i )
x
k
3-12
(3-34)
When p x is integrated over the control volume shown in

figure 3-1, it results in the following
p
------ Jd d d =
x
------
( i) d d d
1x
(3-35)
2x
3x
= A p + A p + A p
where, A1x, A2x and A3x represent projected areas of control volume
faces, e. g., A1x is the area of face of the control volume projected
normal to the x-direction. p, p and p represent pressure differences which, when evaluated at the cell center, are given by
p = pe pw
p = pn ps
(3-36)
p = ph pl
where pe, ps etc. are cell-face pressures that need to be interpolated
from neighboring nodal pressures. Equation 3-35 may be rewritten in
the following compact form
p
kx
------ = A k p
xp
(3-37)
Here, p/x is the discrete equivalent of the continuous pressure gradient p/x. Similar expressions can be obtained for p /y and p /
z.
3-13
3-14
Velocity-pressure Coupling
Introduction
In this chapter the discretization of the continuity equation will be

described. The continuity equation, which governs mass conservation, requires special attention because it cannot be written in the form
of the general convection-diffusion equation. Moreover, it is used to
determine the pressure field in the pressure-based method employed
in CFD-ACE.
Continuity and
Mass Evaluation
The mass conservation equation in BFC system can be written as

1 J + 1--- ------
k = m
--- --------
J
J t
k
(4-1)
Integration over the control volume of figure 3-1 yields

o
p p
------------------------------------- + G e G w + G n G s + G h G l = m p (4-2)
t
Where Gs represent the mass fluxes through control volume faces as
already mentioned in the previous Chapter. Let us consider the mass
flux at the east cell face
4-1
Chapter 4: Velocity-pressure Coupling
Continuity and Mass Evaluation
J
1
G e = ----- U
h1
e
(4-3)
Because the fluid density and velocities are available only at cell centers, Gs need to be interpolated from cell-center values. Linear interpolation of Gs decouples the velocity and pressure fields giving rise
to the well known checkerboard instability, in particular, for incompressible flows. In CFD-ACE, the checkerboard problem is circumvented by following the method proposed by Rhie and Chow (1983)
and later refined by Peric (1985). In this method, the cell-face mass
flux is evaluated by averaging the momentum equation to the cell
faces and relating the cell face velocity directly to the local pressure
gradient. This procedure is presented below.
Referring to figure 3-1 or figure 3-2, the discretized x-momentum
equation for cell P can be represented as
p
a p u p = { a nb u nb + S U } p p ------
x p
(4-4)
where the subscript p after the term in vertical braces indicates that
the link coefficients correspond to the cell P. Dividing equation 4-4
by ap yields
p
u p = a u + S U d p ------
x p
nb nb
(4-5)
a nb
a nb = ------ap
(4-6)
S
S U = -----Uap
(4-7)
where
4-2
p
d p = ------ap
(4-8)
Even though equation 4-5 expresses the cell-center velocity, we can

express cell-face velocities by similar expressions. For instance, the
velocity at the east cell face may be expressed as follows
p
u e = a nb u nb + S U d e ------
x e
(4-9)
Since the x-momentum equation is numerically integrated about the

cell center P and not about the cell face e, the terms on the right hand
side of the preceding equation are not known. However, these terms
at e can be evaluated from similar terms corresponding to the neighboring nodes P and E.
1
d e = --- ( d p + d E )
2
1
[ { a nb u nb + S U } p
a nb u nb + S U = -2
(4-10)
(4-11)
+ { a nb u nb + S U } E ]
Even though arithmetic averages are used in the two preceding equations for ease of explanation, linear interpolation should be used in the
evaluating of cell-face terms. The terms on the right hand side of
equation 4-11 can be obtained using equation 4-5.

p-
a nb u nb + S U = u p + d p ----x p
(4-12)
4-3
a nb u nb + S U
p-
= u E + d E ----x E
E
(4-13)
Substitution in equation 4-11 yields
1

- ( u + uE )
a nb u nb + S U = -2 p
e
(4-14)
1
+ --- ( d p p
------ + d p
-
2
E ---- x p
x E
The pressure gradient ( p x ) e is evaluated at the cell face following a procedure similar to the one outlined in the previous Chapter.
Note that pressure difference p , which will appear in the evaluation of ( p x ) e , can be directly evaluated from nodal pressures.
{ p } e = p E p p
(4-15)
Substituting equation 4-11 and equation 4-14 in equation 4-9 and

rearranging terms, we get an expression for cell-face velocity.
1
1
p
p
p
u e = --- ( u p + u E ) --- ( d p + d E ) ------ d p ------ d E ------
x e
x p
x E
2
2
(4-16)
It is clear from the preceding equations that the cell face velocity
equals the average of the cell-center velocities plus a correction
involving a third-order pressure gradient term. The pressure terms
serves as a mechanism to avoid the checkerboard problem.
4-4
The other two velocity components at the east cell face, e and we,
are similarly evaluated and the contravariant velocity component at
the east face is evaluated from
1
U e = u e F 1x + e F 1y + w e F 1z
(4-17)
with
F 1x = h 1 i
1
F 1y = h 1 j
1
F 1z = h 1 k (4-18)
1
Note that the metrics in the preceding equation should be evaluated at

the cell face and not at the cell center.
The density at the east cell face, e , is estimated either with an
upwind scheme or from a central scheme.
P if U 1e 0
UP
Upwind: e =
1
E if U e < 0
CD
Central: e
1
= --- ( P + E )
2
(4-19)
(4-20)
Both schemes can be combined with a blending factor 0 1 .

CD
e = e
UP
+ ( 1 )e
(4-21)
4-5
Pressure Correction Equation
Pressure
Correction
Equation
In chapter 2, we have noted that each flow variable is governed by a

partial differential equation (PDE) which is numerically solved to
obtain a discrete solution for that variable. The three momentum
equations yield the three Cartesian components of velocity. Even
though pressure is an important flow variable, no governing PDE for
pressure is presented. Pressure-based methods utilize the continuity
equation to formulate an equation for pressure. In CFD-ACE, the
SIMPLEC scheme has been adopted. The basic framework of this
method is briefly described below.
SIMPLEC
Algorithm
SIMPLEC stands for Semi-Implicit Method for Pressure-Linked

Equations Consistent, and is an enhancement to the well known
SIMPLE algorithm. In SIMPLEC, which was originally proposed by
Van Doormal and Raithby (1984), an equation for pressure-correction
is derived from the continuity equation. It is an inherently iterative
method.
The finite-difference form of the x-momentum equation can be rewritten as
kx
a p u p = a nb u nb + S u A p k P p
(4-22)
with the subscript P again indicating that the equation is written for
cell center P. The pressure field should be provided to solve equation
4-22 for u. However, the pressure field is not known a priori. If the
preceding equation is solved with a gussed pressure (or the latest
available pressure in an iterative procedure) p*, it will yield velocity
u* which satisfies the following equation.
a p u p = { a nb u nb + S u } p A p k P p
kx
(4-23)
In general, u* will not satisfy continuity. The strategy is to find corrections to u* and p* so that an improved solution can be obtained.
Let u and p stand for the corrections.
4-6
u = u + u
(4-24)
P = P + P
(4-25)
An expression for u p can be obtained by subtracting equation 4-33

from equation .
kx
a p u p = { a nb u nb } A p k P p
p
(4-26)
Because our aim is to find an incrementally better solution, we will

approximate u nb by u p giving us an expression for u p
u p = d kp k P p
(4-27)
where
kx
k
dp
Ap
= ----------------------a p a nb
(4-28)
We can also obtain expression for u e , the velocity correction at the

east cell face, by averaging from the nodal corrections
k
1 k
u e = --- ( d p + d E ) k P e
2
(4-29)
Note that the gradient of the pressure correction is evaluated at the

cell face itself. Let us revisit the discretized continuity equation
o
p p
------------------------------------- + G e G w + G n G s + G h G l = m p (4-30)
t
4-7
If u* and p* are used to evaluate Ge, Gw, etc., the resulting G*e, G*w,
etc. will not satisfy the preceding equation. Let G represent the correction to G, i.e.,
G = G + G
(4-31)
equation 4-30 can be recast as
p p
--------------- + Ge Gw + Gn Gs + Gh Gl = Sm
t
(4-32)
Sm represents the mass correction or mass source in the control volume

o
o
p p p p
S m = --------------------------------------- + m p
t
(4-33)
( G e G w + G n G s + G h G l )
By using equation 4-31 we get an expression for G e
J
1
J
1
Ge = ----- U + ----- U
h
(4-34)
The user should note that in deriving the preceding equation, terms
containing products of primes have been neglected.
For incompressible flows is zero. For compressible flows is
estimated as

= ------ p
p
4-8
(4-35)
An equation of state is used to estimate p . If the fluid is a

perfect gas
1
------ = ------p
RT
(4-36)
The density correction at the east cell face , is estimated from p

and E using the same scheme used to estimate e (see equation 41
21). U e is obtained from the Catesian velocity corrections,
Ue
= ue F 1x + v e F 1y + we F 1z
(4-37)
where F1x, etc. are obtained from equation 4-18; equation 4-29 is used
to obtain u e and v e and w e are obtained similarly starting with yand z-momentum equations following the procedure outlined in this
section.
Expressions for the contravariant velocity corrections and fluid density corrections at all the cell faces are obtained and substituted in
equation 4-32 yielding an FDE for the pressure correction
ap Pp = aW PW + aE PE + aS PS + aN PN
+a L P L + a H P H + S m
(4-38)
The SIMPLEC procedure can be summarized as follows:
1.
Guess a pressure field P*.
2.
Obtain u*, *, and * by solving discretized momentum equation 4-23.
3.
Evaluate G* from *, u*, using the procedure outlined earlier in

this chapter.
4.
Evaluate mass source from equation 4-33.
4-9
5.
Obtain P by solving equation 4-38.
6.
Use P to correct the pressure and velocity fields using equation

4-24 and equation 4-25.
7.
Solve the discretized equations for other flow variables including

turbulence quantities.
8.
Go to step 2 and repeat the procedure until convergence is

obtained.
In CFD-ACE, a variation of the procedure outlined above is

employed. After step 6, instead of executing step 7, steps 3, 4, 5 and 6
can be repeated one or more times. Namely, the pressure-correction
equation is solved one or more times and the pressure, velocity and
density fields are updated. These intermediate iterations are called
the continuity or pressure-correction iterations. They are found to
enhance overall convergence for many flow problems, particularly for
variable density flows.
4-10
Special Topics
Introduction
In this chapter, the numerical details pertaining to some special topics

in CFD-ACE will be addressed. These topics are related to such
advanced features as the moving-grid capability and conjugate heat
transfer analysis.
Moving Grid
Implementation
For moving grid problems, several approaches have been proposed in

the past. Most approaches suffer from non-conservativeness and loss
of accuracy because they fail to satisfy the Space Conservation Law
(SCL). Recently, Demirdzic and Peric (1988) demonstrated that the
SCL is a fundamental equation of motion and failure to satisfy it will
introduce errors in the form of false mass sources. Later, Demirdzic
and Peric (1990) combined this law into other hydrodynamic conservation laws and successfully applied it to calculate a 2-D channel flow
with moving indentation. In CFD-ACE, a general method of combining the SCL and other conservation laws for 3-D flows has been
implemented.
When the computational grid moves in time and space, a new quantity, the grid velocity Vg, enters the analysis and an extra constraint is
required to govern the grid motion. This constraint is provided by the
so-called Space Conservation Law (SCL) which can be represented in
integral form as
5-1
Chapter 5: Special Topics
Moving Grid Implementation
d
----dt
d = Vg ds
(5-1)
The continuity and the generalized transport equations for the problem are written in integral form as
d
----dt
d
----dt
+ ( ( V V g ) ds ) = 0
(5-2)
+ ( V V g ) ds = q ds +
s
S d
(5-3)
where is an arbitrary moving control volume, s is the surface of
and V is the absolute fluid velocity vector. In equation 5-3,

could be the velocity vector or any other scalar quantity. q and Sf are
the diffusive flux and source term for the corresponding flow quantity.
It is clear that equation 5-1 introduces three unknowns, namely three
components of the grid velocity, while only one extra equation is provided. Thus the problem may look indeterminate at the outset. However, a closer examination of equation 5-2 and equation 5-3 reveals
that the grid motion basically alters the mass and convective fluxes at
the surface of the control volume. The strategy employed by CFDACE estimates the change in mass flux caused by grid movement for
which equation 5-1 is utilized.
Applying the space conservation law, equation 5-1, to a moving control volume and using parametric time discretization, one obtains
o
o
o

-------------------- = V g ds + ( 1 ) V g ds
t
face
f
(5-4)
where stands for volume of the control volume at a new time step
and superscript o stands for values at the old time step. Note that q =
1.0 is the standard Euler differencing and q = 0.5 is the Crank-Nicolson scheme and the value of q should be the same as the one used for
5-2
Moving Grid Implementation
other conservation equations for consistency. For numerical purposes, it is convenient to define a volumetric grid flux at a control volume (or cell) face, f, as
f =
Vg ds
(5-5)
and therefore, the discretized SCL can be rewritten as
o

-------------------- = f + ( 1 ) f
t
face
(5-6)
If stands for the volume swept by the cell face f, during one time
step, it yields from the basic geometric requirement that
o

-------------------- = f
t
f
(5-7)
Hence, a natural way for calculating the volumetric grid flux is to let
f
---------- = f + ( 1 ) o f
t
(5-8)
o
1
f = -----------f + 1 --- f
(5-9)
or
The apparent mass flux due to grid motion is obtained as

g
G f = f f
(5-10)
which when subtracted from the cell face mass flux, Gf, results in the
effective mass flux that should be used in the evaluation of convective
5-3
Conjugate Heat Transfer Analy-
fluxes. The evaluations of Gf and the convective fluxes have been

discussed in chapters 5 and 4, respectively.
A close look at f reveals that f is simply a volume (but it
could be positive or negative) and the conventional method of calculating the volume of a control volume is applicable also to f .
Conjugate Heat
Transfer Analysis
In many engineering problems, the flow domain consists of internal

solids such as baffles, tubes, fins, vanes etc. As thermal energy transport can occur across the solid-fluid interfaces, the heat conduction in
the solid and convection in the fluid have to be considered with a
proper matching at the interface. The energy equation needs to be
solved in a conservative manner for the whole domain including the
solids. Such a procedure is called Conjugate Heat Transfer (CHT)
analysis.
An example which requires CHT analysis is illustrated in figure 5-1
which depicts the heat exchange process involved in an automobile
windshield clearing analysis. Warm air issues from the defroster duct,
hits the windshield and leaves the front windshield domain. Air from
the passenger compartment is entrained into the front windshield
region. The ice-clearing process on the windshield external surface
involves heat exchange between hot air stream issuing from the
defroster duct, windshield glass, external ice layers and the ambient
air.
5-4
Conjugate Heat Transfer Analysis
Ice
Glass
PVB
Glass
Main
Computation
Domain
Vair
Air Entrained
Defroster
Inlet
Figure 5-1. Schematic: Flow Field Around Automobile During

Defrost
Interface
Constraints
For thermal energy conservation, the following criteria have to be met

at a solid- fluid interface.
Heat flux at the interface must be equal both on solid and fluid
sides (see figure 5-2).
Temperature has to be continuous across the interface.
5-5
f kf Cps
2
Solid
1
T2i
Hs
q
Tfi
f kf Cpf
Hf
Tsi
T1i
Fluid
Figure 5-2. Interfacial Conditions for Conjugate Heat Transfer

These two conditions can be mathematically represented as
K s ( T ) s n = K f ( T )f n
(5-11)
T i = T si = T fi
(5-12)
where the subscripts s and f stand for solid and fluid respectively. The
subscript i indicates interface. The user should note that neither
energy nor enthalpy are continuous across the interface due to the difference in specific heat Cp.
Equivalent Thermal
Conductivity
5-6
The preceding two equations are employed to derive the equivalent

thermal conductivity. Equation 5-11 can be rewritten as
K s T s n = K f T f n = K e T n
(5-13)
where K e is the equivalent thermal conductivity. In tensor notation,
T n is expressed as
2
3
T e 1
T e
T e
T n = ------ --------------- + ------ --------------- + ------ --------------- n
e 1 e e 2 e e 3 e
1
(5-14)
where e1, e2, and e3 are the covariant base vectors in , , and directions, while e1, e2, and e3are the contravariant base vectors.
By assuming
T s T s T i T s T i1 T i2 T s T i3 T i4
-------- = ---------------- , -------- = --------------------- , -------- = --------------------- (5-15)
s
s
s
in the solid phase, and
T
T i T f T f T i1 T i2
, -------- = --------------------- ,
--------f = --------------
f
f
T
T i3 T i4
-------s- = -------------------
f
(5-16)
in the liquid phase, the temperature at the interface Ti can be obtained

and expressed as follows
AT f + BT s + ( D C ) + ( F E )
T i = -------------------------------------------------------------------------A+B
(5-17)
where
5-7
Ks
1
B = --------- ------------
s e 1 n s
Kf
1
A = -------- ------------
f e 1 nf
K f ( T i1 T i2 ) e 2 n
K s ( T i1 T i2 ) e 2 n
C = -------------------------------- ---------------- D = -------------------------------- ---------------
e2 e
e2 e
2 f
2 s
K f ( T i3 T i4 ) e 3 n
K s ( T i3 T i4 ) e 3 n
E = -------------------------------- --------------- F = -------------------------------- ---------------
e3 e
e3 e
3 f
3 s
Note that Ti1, Ti2, Ti3 and Ti4 are the interfacial temperatures at the
corners. By substituting equation 5-14 into equation 5-13, the equivalent thermal conductivity Ke is obtained after some tedious manipulation.
AB ( T s T f + A ( D + F ) + B ( C + E ) )
K e = ---------------------------------------------------------------------------------------( A + B )[ G( T s Tf + H + 1 ) ]
(5-18)
where
1
1
G = ------------------------ ------------
s + f e 1 n
T i1 T i2 e 2 n
H = --------------------- ---------------
e 2 e
2
T i3 T i4 e 3 n
I = --------------------- ---------------
e 3 e
3
Turbulent Flow
Considerations
5-8
The evaluation of equivalent thermal conductivity differs somewhat

when the flow is turbulent and wall functions are employed in conjunction with a high-Reynolds number turbulence model. Refer to
Chapter 8 for details on the turbulence models and wall functions
used in CFD-ACE.
Wall functions are nothing but semi-empirical correlations connecting

conditions at some distance from the wall with those at the wall.
Instead of evaluating the fluid- side heat flux in terms of temperature
gradient, the following expression is used.
f Cpf u ( Tf Ti )
qw = Ks T nw = --------------------------------------+
T
(5-19)
Here, T+ is evaluated from the thermal law of the wall, details of

which will be presented in Chapter 8. The friction velocity, ut, is
determined from the wall shear stress
1
---
w 2
u = -------

(5-20)
To utilize the conjugate heat transfer analysis formulated in the previ-
for the fluid is

ous section, an effective thermal conductivity K
f
defined as follows
f Cpf u ( Tf Ti )
T n
---------------------------------------- = K
f
w
+
T
(5-21)
f C pf u
K f ---------------------+
T
(5-22)
or
where is the normal distance between the wall and the first cell.
K f is used in place of Kf in all the equations presented in the previous section.
5-9
5-10
Boundary Conditions
Introduction
The incorporation of boundary conditions into the CFD-ACE finitevolume equations is discussed in this chapter. It is important to take
note of the boundary values that are required by the program and the
way in which those values may be derived from the boundary conditions specified by the user. First, the general treatment of boundary
conditions will be presented and then the treatment of each type of
boundary condition used in the program will be discussed.
General
Treatment
A control cell adjacent to the west boundary of the calculation domain

is shown in figure 6-1. A fictitious boundary node labeled B is
shown. The finite-volume equation for node P will be constructed as
a P P = a + a + a + S
E E
N N
S S
(6-1)
with coefficient a W having been set to zero. The links to the boundary node are incorporated into the source term S, expressed in linearized form as
S = SU + S P
P
(6-2)
All CFD-ACE boundary conditions are incorporated in this way as

shown in figure 6-1.
6-1
Chapter 6: Boundary Conditions
Inlet Boundaries
P
B
S
Figure 6-1. Boundary Cell
Inlet Boundaries
CFD-ACE provides for two types of inlet boundary conditions; a prescribed mass flux boundary and a prescribed total pressure boundary.
These are discussed below.
Prescribed Mass
Flux Inlet
The mass flux boundary condition is applied to the pressure correction equation by setting the mass flux at the boundary as
GB = B uB A
(6-3)
where subscript B denotes the boundary value and the boundary

velocity uB is directed into the domain normal to the cell face. This
boundary mass flux is then incorporated into the source term for the
pressure correction equation as shown in equation 4-33. Note the
appearance of the boundary density in the mass flux term. This quantity is either a constant and, hence, does not need to be specified, or is
derived from the specified pressure and temperature.
The source terms for the momentum and scalar equations are modified as follows:
6-2
Inlet Boundaries
A
SU = SU + B uB A + ------- B
A
Sp = Sp B uB A + -------
(6-4)
(6-5)
where is the diffusion coefficient for variable , is the distance to

the boundary and the other quantities are as previously defined. We
thus have a convective and a diffusive contribution from the boundary
value. It is pointed out here that when the momentum equations are
solved the boundary velocities in equation 6-4 need to be the Cartesian components of the velocity vector. However, in addition to a
direct specification of the Cartesian velocity components at the inlet
CFD-ACE also allows for three other ways of setting the inlet boundary velocities, namely, the grid-aligned method in which the contravariant components are specified, the cylindrical-input method in
which velocity components in a cylindrical x r coordinate are
given and the face-normal method in which inflow direction is
assumed normal to the local cell face and only the magnitude of the
velocity vector is required. Conversion of velocity components from
these three methods to the Cartesian components is done automatically inside the CFD-ACE code.
Prescribed Total
Pressure Inlet
At this kind of inflow boundary, the total pressure ( P o ) and total temperature ( T o ) are specified. CFD-ACE offers two different
approaches to obtaining boundary values of velocity components and
static pressure:
Velocity Extrapolation
Velocity components at point P are extrapolated to the boundary and

the boundary static pressure is then calculated on the basis of totalstatic pressure relationship. For incompressible flows, the two pressure values are related as follows,
6-3
Inlet Boundaries
V B
P o = P B + -----------2
(6-6)
where V B is the magnitude of the extrapolated velocity. For compressible flows, assuming that a perfect gas undergoing an isentropic
process we have,
1 2
P o = P B 1 + ----------- M
2
----------1
(6-7)
1 2
T o = T B 1 + ----------- M
2
(6-8)
where = C p C v , M is the mach number which is calculated as

follows,
M = V B RT B
(6-9)
Given V B and T o , M can be obtained from equations (6-9) and (6-8).

The boundary pressure is then calculated from equation (6-7).
Pressure Extrapolation
Here the static pressure at point P gets extrapolated to the boundary.

Utilizing equations (6-6) through (6-9) we can readily obtain the
velocity magnitude at the boundary V B . The Cartesian velocity components are then determined through the following equation,
V = VBn
6-4
(6-10)
Exit Boundaries
here n is the unit vector that specifies the inflow direction. The
inflow direction needs to be specified by the user. This can be done
by setting a vector input in the global Cartesian coordinate system, in
a cylindrical x r system or simply assuming that the inflow
direction is normal to the local boundary cell face.
With the boundary velocities and static pressure thus determined, the
source terms for the equations are then constructed in the same manner as for the prescribed mass flux inlet except that the boundary
static pressure, PB, is used in the momentum equations.
Exit Boundaries
Three types of exit boundary conditions are used in CFD-ACE, a

fixed pressure boundary intended for use in incompressible problems,
an extrapolated conditions boundary intended for use in supersonic
flow models and a combination of the two intended for use where
there may be subsonic and supersonic flow across an exit boundary.
Prescribed Pressure
Exit
At a prescribed pressure exit, the pressure correction equation is modified to include a link to a boundary pressure correction value of zero.
This can be accomplished simply by modifying SP
Sp = Sp aB
(6-11)
where aB is calculated in the same manner described in equation 109.

Solution of the pressure correction equation may result in a mass
flow, m , out of or into the domain depending on what is necessary to
satisfy continuity. When the mass flow is out of the domain the
momentum and scalar equation source terms are modified as follows
A
SU = SU + ------- P
A
Sp = Sp ------
(6-12)
(6-13)
6-5
Exit Boundaries
When the mass flow is into the domain the source term modification
are
A
SU = SU + m + ------- B
(6-14)
A
S p = S p m + -------
(6-15)
if the mass flow is into the domain. Note that when flow is into the
domain then the boundary value B is convected into the domain,
This makes it important that reasonable boundary values be provided
for all dependent variables.
Extrapolated
Conditions Exit
At an extrapolated conditions exit the pressure and velocity are

extrapolated from the cell center to the boundary. The boundary
velocity then enters the pressure correction through modification of
SU
SU = SU p uA
(6-16)
where u is the outward directed velocity normal to the boundary.

Source terms for the momentum and scalar equations are modified as
follows
Sp = Sp p uA
Combined Fixed
Pressure and
Extrapolated Exit
6-6
(6-17)
At a combined fixed pressure and extrapolated exit either one of the

two conditions described above may be applied depending upon the
boundary velocity. If the boundary velocity is subsonic then the fixed
pressure condition is applied and if it is supersonic then the extrapolation condition is applied.
Symmetry Boundaries
Symmetry
Boundaries
At a symmetry boundary the velocity normal to the boundary is set to

zero and for all variables the gradient normal to the boundary is set to
zero. This results in no mass source for the pressure correction equation and no contribution to the source term for the other equations.
Thus, application of the symmetry boundary condition is accomplished by the general treatment of setting the link coefficient to zero.
Wall Boundaries
At a wall boundary, the velocity normal to the boundary is also set to

zero. As in the symmetry boundary condition, this results in no mass
source for the pressure correction equation, i.e. no modification of the
source term.
Momentum
Equations
For the momentum equations, a diffusive link to the boundary can be

constructed and added to the source terms as follows
SU = SU + DB
(6-18)
Sp = Sp D
(6-19)
The diffusive coefficient D can be expressed as
------D = A
(6-20)
or as
A ( up uB )
D = ---------------------------- ( up uB )
w A
= --------------------( up uB )
(6-21)
6-7
Wall Boundaries
For laminar flows w can be evaluated by finite differences while for

turbulent flows it is evaluated by use of wall functions which will be
discussed in Chapter 8.
Enthalpy Equation
The source term in the enthalpy equation is modified in the same fashion as for the momentum equations. In this case the diffusive coefficient D can be expressed as
qw A
D = ---------------------( Tp TB )
(6-22)
Where, qw is the conductive heat transfer to the wall and it is evaluated from finite differences for laminar flows and by wall functions
for turbulent flows. Determination of wall temperature depends upon
the kind of thermal boundary condition applied. CFD-ACE allows for
almost all kinds of generally applied thermal boundaries, including
constant temperature, constant heat flux, adiabatic wall, external convection and radiation. The methods in which T B are calculated are
outlined as follows:
T B = T w (the specified con-
Constant wall temperature:
stant)
Constant heat flux: in this case, the net heat flux across the
boundary is a specified constant, namely,
K eff ( T B T P ) ( R 1 R 2 T B ) = q
(6-23)
The first term on the LHS of equation 6-23 represents heat

conduction in which K eff is the effective conductivity. The
second term is the linearized radiative heat flux from within the
computational domain which will be given in chapter 11. From
equation 6-23 we have,
R 1 + q + K eff T P
T B = ------------------------------------K eff + R 2
6-8
(6-24)
Wall Boundaries
Combined external convection and external radiation:

In this case, the balance of the heat fluxes at the boundary is
written as,
K eff ( T B T P ) ( R 1 R 2 T B ) = h c ( T ext T B )
4
4
+ ( T T B )
where the additional symbols, h c, T ext, and T are userdefined external heat-transfer coefficient, ambient temperature,
surface emissivity and temperature of radiation source/sink on
the exterior of the computational domain, respectively. is the
Stefan-Boltzmann constant. From equation (6-25) we have,
4
R 1 + q + K eff T P + h c T ext + T
T B = ----------------------------------------------------------------------------------3
K eff + R 2 + h c + T B
here T B is the wall temperature at the previous iteration.
Turbulence
Equations
The use of wall functions for turbulent flows results in calculation of

explicit values for k and e at the near wall nodes. Details of these calculations will be discussed in chapter 8. At this point it is sufficient
to point out that the values of k and e are fixed to the required values
by setting
SU = 10
20
Sp = 10
20
(6-25)
where P is the required value of k or at node P.
6-9
6-10
Wall Boundaries
Introduction
Solution Methods
In chapter 4 it was pointed out that CFD-ACE uses an iterative, segregated solution method wherein the equation sets for each variable are
solved sequentially and repeatedly until a converged solution is
obtained. In this chapter, the overall solution method is presented in
flowchart form or both the SIMPEC and PISO solution algorithms.
Additional details of the solution procedure are also presented,
namely under-relaxation, use of block correction acceleration and relevant details of the linear equation solvers.
Overall Solution
Procedures
SIMPLEC
Algorithm
The overall solution procedure for the SIMPLEC algorithm is shown

in figure 7-1. Note that all the parameters that dictate how many
times a procedure is repeated can be specified by the user. These are
the number of iterations (NITER), the number of continuity iterations
(C_ITER) and, in the case of a transient simulation is simply repeated
at each time step of a transient simulation. The number of iterations
to be performed is dictated by the overall residual reduction obtained.
At each iteration the program will calculate a residual for each variable which is the sum of the absolute value of the residual for that
variable at each control cell. In general, we wish to see a five order of
magnitude reduction in the residual before declaring that convergence
has been obtained.
7-1
Chapter 7: Solution Methods
Overall Solution Procedures
The steps involved in assembling and solving the equation set for a
particular dependent variable are shown in figure 7-2. The calculation of the source terms and link coefficients as well as the application
of the boundary conditions have already been discussed in chapters 4
and 7. The other operations shown in figure 7-2 will be discussed in
sections, Under-Relaxation, on page 8-5 through Linear Equation
Solvers, on page 8-7.
7-2
At t = tf
Prescribe Initial Flow
t = t + t
Evaluate Link Coefficients
Solve u, v, w
Evaluate Mass Imbalances

Repeat
C_ITER times
Repeat
NSTEP times
Solve p
Correct p, u, v, w
Repeat
NITER times
Solve h
Solve other scalars
STOP
Figure 7-1. Solution Flowchart for SIMPLEC Algorithm
7-3
Calculate Source Terms
Calculate Link Coefficients
Apply Boundary Conditions
Apply Under-relaxation
Solve and Apply Block Corrections
Solve Linear Equation Set
Figure 7-2. Solution Procedure for a Single Dependent Variable
PISO Algorithm
7-4
The overall solution procedure for the PISO algorithm is shown in

figure 7-3. Although PISO is an inherently transient procedure, it can
be applied to steady state problems. In this case, the number of iterations (NITER) is comparable to the number of time steps performed
in a transient simulation. The time increment through which the solution is allowed to advance at solution is sought.
At t = tf
Prescribe Initial Flow Field
t = t + t
Solve Momentum Predictor
Solve Momentum Corrector
Solve k,
Repeat NITER
times
Repeat NSTEP
times
Solve Enthalpy Predictor
Solve Compositions
Solve Momentum Corrector
YES
Steady?
NO
STOP
Figure 7-3. Solution Flowchart for PISO Algorithm

7-5
Under-relaxation
Under-relaxation
Under-relaxation of dependent and auxiliary variables is used to constrain the change in the variable from iteration to iteration in order to
prevent divergence of the solution procedure. For all dependent variable except the pressure correction, this is done by modifying equation 3-31 in the following way
ap ( 1 + I )p = anb nb + SU + ap Ip
(7-1)
where
p is the current value of p . At convergence, when there is
no change in p from one iteration to the next, the equation is not
modified at all by the addition of these terms. Prior to convergence,
however, they provide a link between the new value of p and the
current iteration value
p . The larger this link or the value of I the
stronger the under-relaxation.
Reasonable values for I can be deduced if we think of it as being analogous to the transient term link coefficient
I = -----------tf ap
(7-2)
where tf is a false time step. If I is equal to 1.0, then tf is comparable to the maximum time step allowed in an explicit time-marching solution scheme. Since CFD-ACE uses an implicit solution
scheme it is possible to use larger false time steps and, hence, smaller
values of I. Values of I in the range of 0.2 to 0.8 are common. In very
difficult problems it may be necessary to use values of I in excess of
1.0.
The auxiliary variables , P, T and v can be under-relaxed by specifying a linear under-relaxation factor, , which is applied in the following way
7-6
Block Correction
new
= + ( 1 )
(7-3)
where new is the updated value of the auxiliary variable, is the

value of that auxiliary variable that would be calculated with no
under-relaxation and * is the current iteration value of the auxiliary
variable.
Block Correction
Block correction is a numerical technique employed in CFD-ACE to

accelerate the convergence of the iterative procedure. The basic
framework of this technique is described in Settari and Aziz (1973)
and Patankar (1981). The implementation in CFD-ACE is explained
below.
For convenience, let us rewrite equation 64 using control volume
indices i, j, and k instead of neighboring node notation E, W etc.
a p ijk = a W i 1, j, k + a E i + 1, j, k + a S i, j 1, k
ijk
i jk
ij k
ijk
+a N i, j 1, k + a L i, j , k 1
ijk
ij k
(7-4)
+a H I, J, K + 1 S U
ijk
i jk
Let us assume that the boundary conditions, as explained in chapter 7,

have been applied so that the boundary link coefficients for the cells
adjacent to the boundaries have been absorbed into SU and Sp. Let
*ijk represent the latest available value of the flow variable under
consideration. The key step in the block correction technique is the
addition of a uniform correction i to all *ijk in a plane of constant
i so as to obtain an improved estimate of *ijk
ijk = * ijk + i
(7-5)
7-7
Linear Equation Solvers
An equation for i can be obtained by substituting equation 7-4 in

equation 7-2 and summing all such equations for a given i
a p i = a W i 1 + a E i + 1 + SU
i
i
i
i+1
(7-6)
a p = ( a p a S a N a L a H )
i
i jk
ijk
ij k
i jk
ijk
k j
(7-7)
aW = a W
i
ijk
k j
(7-8)
aE = aE
i
ijk
k j
(7-9)
where
S U = ( a W i 1, j, k + a E i + 1, j, k
i
ijk
i jk
k j
+a S i, j 1, k + a N i, j 1, k
ij k
ijk
+a L i, j, k 1 + a H i, j, k + 1
ij k
ij k
+SU
i jk
a p
i jk
ijk
(7-10)
It can be noticed that equation 7-5 is a tridiagonal matrix equation

which can be efficiently solved by any Gaussian elimination procedure such as the Thomas algorithm.
The procedure outlined above is applied for all i so that an improved
estimate of is obtained for the whole flow field. The procedure can
also be applied along j or k directions. After applying the block correction, the linear equation set is solved by a linear equation solver
such as the whole field solver.
Linear Equation
Solvers
7-8
Once the equation set for a variable has been assembled it must be
solved. Iterative equation solvers are preferred for this task because
they are more economical in terms of memory requirements than are

direct solvers, particularly considering the structured, sparse nature of
the coefficient matrix. The general equation to be solved can be written in matrix form as
[ A ] = S
(7-11)
The form of the coefficient matrix A is shown in figure 7-4.
aP
aE
aN
aH
aW
A=
aS
aL
Figure 7-4. Form of the Coefficient Matrix A

Two types of linear equation solvers are available in CFD-ACE. The
first is a family of so-called whole-field solvers which are modified
versions of the Strongly Implicit Procedure (SIP) (Stone, 1968). The
second solver employs the Conjugate-Gradient-Squared (CGS) algorithm (Howard, et. al, 1990). These solvers are discussed in the following sections.
Whole Field Solver
The Strongly Implicit Procedure received its name because it is more

implicit than or more nearly related to direct substitution by elimination than earlier linear equation solvers such as point-by-point methods or the Alternating Direction Implicit (ADI) method. The method
starts by modifying the equation set as follows
7-9
[ A + B ] = S + [ B ]
(7-12)
The matrix B must be such that A + B is easily factored into upper and
lower triangular matrices L and U. L and U should have no more nonzero entries than the upper and lower halves of the original coefficient
matrix A making them as easy to store as A. The modified equation
then becomes
[ L ] [ U ] = S + [ B ]
(7-13)
This can also be expressed as
[ L ]V = S + [ B ]
(7-14)
V = [ U ]
(7-15)
where
An iterative procedure can than be defined as

Evaluate V
k+1
from [ L ]V
k+1
from [ U ]
Evaluate
k+1
k+1
= S + [ B ]
= V
k+1
The whole-field solvers in CFD-ACE use this procedure. They differ

from the original SIP in the form of the matrix [B] and hence, [L] and
[U]. They have the characteristic of being more implicit or having
stronger links in one of the three directions , or . There are, therefore, three of the solvers named the WHOLE-X, WHOLE-Y and
WHOLE-Z solvers.
Conjugate Gradient
Squared Solver
7-10
Conjugate gradient type solvers have many advantages over classic

iterative methods such as suitability for vectorization and the lack of
user-specified parameters. The CGS algorithm has been incorporated
into the CFD-ACE program. The CGS algorithm applied to the system A = S is expressed as follows:
Initialization (n = 0)
r o = S A o
q o = p 1 = 0 ; p 1 = 1
Iteration (n > 0)
n
T
n = r o r n ; n = -----------n 1
u n = r n + n qn
pn = un + n ( qn + np
)
n1
v n = Ap n
T
n = r o v n ; n = -----nn
qn + 1 = u n n v n
rn + 1 = r n n A ( u n + qn + 1 )
n + 1 = n + n ( un + q n + 1 )
The convergence rate of conjugate gradient algorithms depends on the
spectral radius of the coefficient matrix and can be effectively accelerated by preconditioning the system. This preconditioning is accom-
= p 1 A
plished by transforming the system A
to
A = p S . Incomplete Cholesky decomposition is used as a

preconditioner in CFD-ACE.
7-11
7-12
Turbulence
Introduction
In CFD-ACE, the user is offered a wide choice of turbulence models.

In all these models, the effect of turbulence is accounted for via turbulent or eddy viscosity. The basic underlying framework in modeling
the eddy viscosity is presented in the next section. Subsequent sections describe the details of the turbulence models available in CFDACE.
Overview
All the turbulence models in CFD-ACE are based on Favre averaging

the equations governing the flow, which has been described in
Chapter 2. Favre averaging introduces additional terms known as
Reynolds stresses. These stresses are modeled using the Boussinesq
eddy viscosity concept (see equation 2-15 and equation 2-16). The
eddy viscosity is a property of the flow, not a physical property of the
fluid. Following the kinetic theory of gases, the eddy viscosity is generally modeled as the product of a velocity scale q and a length scale l,
t ql .
(8-1)
Various turbulence models differ in the way q and l are estimated.

Eddy viscosity models are typically categorized by the number of
additional transport equations to be solved. The models available in
CFD-ACE are zero and two equation models. Zero equation, or algebraic, models use algebraic relations to relate the velocity and length
scales to local mean flow conditions. These models do not explicitly
consider the history of the turbulence and are best suited for simple
8-1
Chapter 8: Turbulence
Overview
flows. Two equation models solve transport equations for two quantities used to estimate q and l.
The two-equation models in CFD-ACE can be further divided into
high Reynolds number and low Reynolds number models. Here the
qualifier high Reynolds number refers to the turbulent Reynolds
number,
k2
Re t = ----- ,
v
(8-2)
where k is the turbulent kinetic energy (defined in equation 2-17) and

is the dissipation rate of kinetic energy. It will be shown that Ret is
proportional to the ratio of the eddy viscosity to molecular viscosity.
High Reynolds models are designed for turbulent regions where the
eddy viscosity is much larger than the molecular viscosity. However,
viscous effects dominate the effects of turbulence in regions near
solid boundaries, rendering the high Reynolds models invalid there.
Alternate models need to be employed in these regions. The common
practice is to employ wall functions in near-wall regions and a high
Reynolds turbulence model in the rest of the flow field. The wall
functions are essentially an integral model connecting conditions at
some distance from the wall with those at the wall.
The flow near solid boundaries consists of a viscous sublayer where
the flow is directly affected by conditions at the wall and viscous
effects are much larger than turbulent effects; a buffer region where
the viscous and turbulence effects are of the same order; and a fully
turbulent region where the effects of turbulence dominate. The thicknesses of the viscous and buffer layers and the velocity profiles within
the near-wall region are important parameters in the near-wall models. It is useful to introduce a dimensionless distance y+ and velocity
u+:
8-2
yu
= -----------
(8-3)
Baldwin-Lomax Model
u
= ----u
(8-4)
The friction velocity u is defined as
w 1 2
,
u = ------

(8-5)
where w is the shear stress at the wall.

The viscous sublayer on a smooth wall extends from the wall up to a
distance of approximately y+ = 5. The velocity profile in the viscous
sublayer is
= y .
(8-6)
The fully turbulent region within a boundary layer typically starts at a

distance from the wall of about y+ = 30. Classical turbulence theories
predict the velocity distribution in the fully turbulent wall region to
have the form
= a ln y + b .
(8-7)
This region is, therefore, also known as the logarithmic layer. The
layer between y+ = 5 and y+ = 30 is commonly known as the buffer
layer.
The following sections describe the turbulence models available in
CFD-ACE. In the description of models, the overbar for and , and
tilde for u, v, etc. have been dropped for convenience.
Baldwin-Lomax
Model
This model is an algebraic turbulence model because the velocity and

length scales are obtained from algebraic relations. It is also commonly referred to as a mixing-length model because it employs
8-3
Baldwin-Lomax Model
Prandtls mixing-length hypothesis in modeling length and velocity

scales.
Baldwin and Lomax (1978) developed this model primarily for wallbounded flows. It employs different expressions for t in the inner
and outer parts of the boundary layer,
( t ) inner for y y c
t =
( t ) outer for y y c
(8-8)
where y is the normal distance from the wall and yc is the crossover
point between the inner and outer layers where the values for the eddy
viscosity using the expressions below are equal.
The eddy viscosity in the inner layer is obtained as
(t)
inner
= l ,
(8-9)
where Prandtls mixing-length model and the Van Driest damping

function are used to estimate the length scale,
+
l = y [ 1 exp ( y A ) ] ,
(8-10)
and the velocity scale is modeled as the product of l and the vorticity
magnitude, = u ,
q = l ,
(8-11)
and A+ are constants with values of 0.4 and 26, respectively.

The outer layer eddy viscosity is given by
8-4
Standard k-e Model
( t )outer = KF w F k(y) ,
(8-12)
where K is a constant,
2
y max q max C w y max U dif

F w = min ( ----------------------) ,
- , ---------------------------q max
(8-13)
and
1
F k ( y ) = -----------------------------------------6
Ck y
---------1 + 5.5
y max
(8-14)
The quantity qmax is the maximum value of the turbulent velocity

scale (given by equation 8-11) that occurs within the boundary layer
and ymax is the value of y at which the maximum occurs. The quantity
U dif is the difference between the maximum and minimum values of
the velocity magnitude in the boundary layer,
U dif =
( u + v + w ) max ( u + v + w ) min . (8-15)
The values used for the constants appearing in the outer layer eddy
viscosity are
C k = 0.3,
C w = 0.1,
K = 0.0269.
Standard k-
Model
The k- model is a two equation model that employs partial differential equations to govern the transport of the turbulent kinetic energy, k,
and its dissipation rate, . Several versions of the k- model are in use
8-5
Standard k-e Model
today. The standard k- model employed in CFD-ACE is based on

Launder and Spalding (1974).
The square root of k is taken to be the velocity scale, while the length
scale is modeled as
C 3 / 4 k 3 / 2
l = --------------------- .
(8-16)
The expression for eddy viscosity is
C k2
v t = ----------- .
(8-17)
The modeled equations for k and are
---- ( k ) + ------- ( u j k ) = P + ------- + -----t- ------xj

t
x j
k xj
(8-18)
---- ( ) + ------- ( uj ) = C ---------- C -------1 k

2 k
t
x j
+ ------xj
(8-19)
+ ------ ------ xj
with the production P defined as
u u 2 u m u 2 u m
P = vt -------i + -------j --- ---------- ij -------i --- k --------- xj xi 3 x m x j 3 x m
8-6
(8-20)
Standard k-e Model
The five constants used in the model are:
C = 0.09,
C = 1.44,
1
C = 1.92,
2
k = 1.0,
= 1.3.
The standard k- model is a high Reynolds model and is not intended
to be used in the near-wall regions where viscous effects dominate the
effects of turbulence. Wall functions are used in cells adjacent to
walls. The k and transport equations are not numerically integrated
in these cells. Instead, semi-empirical expressions are used to relate
k, , and the friction velocity u . These expressions are obtained
from analysis of the momentum and turbulence equations for a flat
plate boundary layer, assuming a logarithmic velocity profile.
2
u
k = ---------C
3--4
C
(8-21)
3--2
k
= --------------y
(8-22)
In the standard wall function approach employed by CFD-ACE, the

wall shear stress is obtained by assuming the velocity profile between
the wall and the first grid point away from the wall obeys the following law of the wall:
= y
for y
< 11.5 ,
(8-23)
8-7
Standard k-e Model
1
+
+
= --- ln ( Ey ) for y > 11.5 .
(8-24)
The wall shear stress is calculated iteratively from the known values
of y and u in the first cell. The constants appearing in equation 8-24
are experimentally determined to be E=9.0 and = 0.4. Because the
semi-empirical relations for k and in the first cell assume a logarithmic velocity profile, the turbulence wall functions are strictly valid
only if the center of the cell nearest the wall is inside the logarithmic
+
boundary layer ( y > 30 ).

The wall shear stress evaluated using equation 8-23 and equation 8-24
is used to calculate the boundary condition for the velocity components parallel to the wall. Similarly, the turbulent heat flux at the wall
is obtained by assuming a profile for temperature in the near-wall
region. The velocity and temperature profiles are assumed to be similar when plotted in wall coordinates (Reynolds analogy). The dimensionless temperature is defined as
2
1
2
Cp ( T Tw ) + --- eff ( V Vw )
2
= -------------------------------------------------------------------------- ,
q w u
(8-25)
where V and Vw are the magnitudes of velocities at the first grid-point

and the wall, respectively; T and Tw are the temperatures in the first
cell and the wall, respectively; Cp is the fluid heat capacity; eff is the
effective Prandtl number; and qw is the turbulent heat flux at the wall.
T+ at the first grid-point is obtained from a thermal law of the wall,
= u
+
= t ( u + P )
for
y yT ,
for
y > yT ,
(8-26)
(8-27)
where P+ is a function of the laminar and turbulent Prandtl numbers,

8-8
RNG k- Model
1
---
t 4
+
P = 9 ----- 1 ----- ,
(8-28)
and y T is the value of y+ at which both the expressions in equation 826 and equation 8-27 yield the same value of T+. If = 0.7 and t =
+
0.9, then P+ = 2.13 and y T = 9.585. The turbulent heat flux at the
wall is evaluated with equation 8-25, using data from the cell nearest
the wall.
RNG k- Model
A variation of the k- model was developed by Yakhot and Orszag

(1986) using a renormalization group (RNG) approach in which the
smallest scales of motion are systematically removed. This model
was subsequently modified by Yakhot et al. (1992). The model is formulated such that the equations for k and (equation 8-18 and equation 8-19) have the same form as the standard k- models. The model
coefficients, however, take different values as given below.
C = 0.085
C = 1.68
2
k = = 0.7179
The coefficient C becomes a function of , the ratio of time scales
1
for turbulence and mean strain rate.
1 ------
0
C = 1.42 -----------------------3
1
1 +
(8-29)
8-9
Kato-Launder k-e Model
Sk
= ------ , S =
2S ij S ji
(8-30)
The constants in equation 8-29 have the values 0=4.38 and =0.015.
The rate of mean-strain tensor, S ij , is defined as follows,
1 u u 2
S ij = --- -------i + -------j --- V ij
2 x j x i 3
(8-31)
This is a high Reynolds number model, so the k and equations are

not integrated to the wall. Wall functions, described in the previous
section, are used to specify the values of k and at boundaries.
Kato-Launder
k- Model
Another extension to the standard k- was given by Kato and Launder

(1993) in their study of turbulent flow around bluff bodies. They
found it necessary to modify the turbulence production term in order
to reduce the excessive level of turbulence, given by the standard
model, in the region of flow stagnation. To illustrate the modification, we first recast the standard production term as follows,
U i
P = 2V t S = 2V t S ij
x
(8-32)
where Sij is the strain tensor as defined in equation 8-31.

Now, in the Kato-Launder model the production term is modified as,
U
P = 2sV t S = 2V t 2S ij
xj
(8-33)
where ij is the vorticity tensor and is defined as
8-10
k- Model
1 U U j 2
ij = --- i
--- V ij
2 xj xi 3
k- Model
(8-34)
The k- model is a two equation model that solves for the transport of
, the specific dissipation rate of the turbulent kinetic energy, instead
of . The k- model in CFD-ACE is based on Wilcox (1991). The
eddy viscosity in this model is
k
t = C ---- .
(8-35)
The transport equations for k and are
---- ( k ) + ------- ( u jk ) = P k + ------- + -----t- ------xj

t
x j
k xj
P
2
( ) +
( u ) = C ----------- C
1
2
k
t
xj
+
(8-36)
(8-37)
t

+ -------
xj
x j
The model parameters in the above equations are all assigned constant
values.
C = 0.09 ; C = 0.555 ; C = 0.833 ; k = 2.0 ;

1
2
= 2.0 .
The boundary conditions for k and at wall boundaries are
k = 0 at y = 0 ,
(8-38)
8-11
Low Reynolds Number k- Mod-
= 7.2 ----- at y = y 1 .
2
y
(8-39)
where y 1 is the normal distance to the wall of the center of the cell
next to the wall. The location of the cell center should be well within
+
the laminar sublayer for best results ( y 1 ). This model, therefore,

requires very fine grids near solid boundaries.
Low Reynolds
Number k-
Model
High Reynolds number k- models require the use of wall functions.

However, the commonly used wall functions may not be accurate in
flows which include phenomena such as large separation, suction,
blowing, heat transfer, or relaminarization. This difficulty associated
with wall functions can be circumvented by the use of low-Reynolds
number k- models which permit integration of momentum and k-
equations all the way to the wall. Several versions of low-Reynolds
number k- models have been proposed. The k- equations are modified to include the effect of molecular viscosity in the near wall
regions. The general form of low-Reynolds number k- models is
----------( uj k ) =
( k ) +
xj
t
xj
t k
+
------ -------
k xj
(8-40)
+ (P D)
t

P
( ) + ------- ( uj ) = ------- + ------ ------- + C f 1 ---------
x
1
xj
k
t
xj
j
(8-41)
2
C f 2 -------- + E,
2
k
8-12
Low Reynolds Number k- Model
k
t = C f --------
(8-42)
The low Reynolds model of Chien (1982) has been implemented in

CFD-ACE. The model parameters appearing in the preceding equations are:
C = 0.09 ; C = 1.35 ; C = 1.8 ; k = 1.0 ; = 1.3

1
2
+
f = 1 exp ( 0.0115y ) , f 1 = 1.0 ;

Re t 2
f 2 = 1 0.22 exp --------
6
(8-43)
2
+
D = 2vk y ; E = 2v ----- exp ( 0.5y )
2
y
The wall shear stress is computed from finite differences for this
model. Therefore, the first grid-point should be placed in the laminar
+
sublayer ( y 2 ). This model requires the use of very fine grids

near solid boundaries.
8-13
8-14
Low Reynolds Number k- Mod-
Reaction Models
CFD-ACE offers the user the capability of solving reacting flows in

engineering systems such as a chemical reactors or gas-turbine combustors. This section describes the underlying methodology and the
available reaction models in CFD-ACE. This methodology allows
mixtures of multiple species to flow into the calculation domain
through multiple inlets. First, the user will be introduced to a few
useful definitions followed by the concept of mixture fraction, and
its usefulness in estimating the concentration of multiple species by
solving only a few transport equations. The reaction models are
described later.
Basic Definitions
And Relations
Calculation of reactive flow requires the consideration of both stoichiometry and reaction kinetics. Stoichiometry is the description of the
conservation of mass and elements. Reaction kinetics is the description of the individual steps that make up a chemically reacting system
and the specification of the rates at which those steps progress.
A distinction will be made between elementary and global reactions.
A global reaction is one such as
CH4 + 2 O2 CO2 + 2 H2O
which is correct in the stoichiometric sense, because all elements are
conserved. This global step does not describe the true path of meth-
9-1
Chapter 9: Reaction Models
Basic Definitions And Relations
ane combustion, which is made up of many elementary reaction steps,

such as
CH4 + H CH 3+ H2
Elementary reactions describe the actual collisions between molecules.
Composition
variables
Several different composition variables are used for flow with mixing
or reaction. The mass fraction of species i in a multicomponent system, Yi, is defined as the mass of the ith species per unit mass of the
mixture. Similarly, the mole fraction xi is defined as the number of
moles of the ith species per mole of the mixture. The mole and mass
fractions are related to each other by the molecular weight of the ith
species, Mi, and the mixture molecular weight, M.
Yi M
x i = --------Mi
(9-1)
The mixture molecular weight is given by
1
M = -------------------------- =
( Yi Mi )
xi Mi
(9-2)
The molar concentration of species i, ci , is defined as the number of

moles of the ith species per unit volume. It is related to Yi as
Y
c i = --------i
Mi
(9-3)
where , the mixture density, is computed from the equation of state.

The number of moles of species i per unit mass, ni, is defined as
9-2
Y
n i = -----iMi
(9-4)
and is a useful quantity in converting concentration units, as can be

seen by examining equations 9-1 through 9-3. The partial pressure of
species i in a mixture of gases is defined as
pi = xi p
Chemical rate
expressions
(9-5)
A system of Nrxn chemical reactions involving Nsp species can be

expressed in a general notation by
N sp
N sp
ij i =
i=1
ij i , j = 1, , N rxn ,
(9-6)
i=1
where i is the chemical symbol for species i, ij and ij are the forward and reverse stoichiometric coefficients for the ith species in the
jth reaction. Equation 9-6 can be written more compactly as
N sp
ij i = 0 , j = 1, , N rxn ,
(9-7)
i=1
where ij = ij ij . The chemical reaction must be balanced (i.

e., the total number of atoms of each element must be the same on
both sides of equation 9-6). The stoichiometric coefficients are integers for elementary reactions and are normally 0, 1, or 2. Elementary
reactions usually involve no more than four species, so the array of
stoichiometric coefficients is sparse.
9-3
The nomenclature given above is illustrated in the following example.

A system containing the species H2, H2O, CO, CO 2, O2, and N2 may
have the following reactions:
CO + H2O = CO2 + H2
2 H2 + O2 = 2 H2O
For this system the stoichiometric coefficients for the above reactions
are
i
i1
i2
i1
i2
H2
H2O
CO
CO2
1
0
0
0
0
1
0
0
O2
N2
The molar production rate of species i due to chemical reaction is

N rxn
i =
ij q j
(9-8)
j=1
The rate-of-progress variable for the jth reaction, qj, can be generally
expressed as
N sp
qj = ( k f )
j
i=1
N sp
ij
ci
( kr )
ij
ci ,
(9-9)
i=1
where ( k f ) and ( k r ) are temperature-dependent forward and

j
j
reverse rate coefficients ij and ij are constants. For elementary
9-4
reactions, ij = ij and ij = ij , where ij and ij are the stoichiometric coefficients defined in equation 9-6. Reactions with this
behavior are said to follow the law of mass action. The concentration
exponents in equation 9-9 are not necessarily related to the stoichiometric coefficients for global reactions.
The rate coefficients are assumed to have an Arrhenius form
n E a RT
k f = AT e
(9-10)
where A, n and Ea are constants for each reaction. (The subscript j

has been deleted for clarity.) The units of the reaction rate given by
equation 9-9 are moles/volume/time. The units of A, therefore,
depend on the exponents of the molar concentrations in equation 9-9.
Note that units for concentration reported in the literature are typically
g-moles/cm3, while the units used in CFD-ACE are kg-moles/m3.
The reverse rate coefficient can be obtained from the equilibrium constant, Kc, for reactions obeying the law of mass action
k
k r = -----fKc
(9-11)
The equilibrium constant (actually a function of temperature) can be

calculated from thermodynamic data,
N
sp
sp p
gi
0
ln ( K c ) = ij ln ------- ij -------
j
RT
RT
i = 1
i=1
(9-12)
where p0 is a reference pressure of one atmosphere, and gi is the

Gibbs free energy of species i at one atmosphere.
9-5
Elementary reactions are sometimes written with a third body, usually designated with the symbol M, which can be any species. For
example,
H + O 2 + M = HO2 + M
The rate-of-progress variable for these reactions is
N
sp
sp
sp
i j
i j
ij
q j = ij c i
( kf ) ci ( kr) ci
j
j
i = 1
i=1
i=1
Mixture fractions
(9-13)
Flows with mixing or reaction can be calculated by solving transport

equations for the mass fraction of all (or all but one) species. The
number of variables needed to calculate the flow can be reduced, in
certain cases, by introducing variables referred to as mixture fractions. A mixture is defined as a combination of species with a fixed
composition. For example, a mixture designated air may have a
composition of 23.2% O 2 and 76.8% N2 by mass whereas a mixture
designated fuel may have a composition of 100% CH4.
Each mixture in CFD-ACE is tracked with a mixture fraction variable, which is governed by the general transport equation.
---- ( fk ) + ------- ( u j fk ) = -------

xj
xj
t
fk
------ + ( m k )
evap
xj
(9-14)
In the preceding equation fk represents the mixture fraction for the kth
mixture. Note that this equation contains no source terms due to
chemical reaction. The only source term is due to the evaporation of
spray droplets. The diffusion coefficient is the same for all mixture
fractions.
Mixture fractions are normally associated with one or more inlet
boundaries and normalized such that the value is 1 for the boundaries
associated with that mixture and 0 for other boundaries. A mixture
9-6
fraction is also associated with the evaporating spray droplets. With

this convention, the sum of mixture fractions over all defined mixtures is unity. Since the mixture fractions sum to unity, K 1 mixture fraction equations will have to be solved when K mixtures are
defined. The mixture fractions can be thought of as the mass fraction
of the mixture that enters through all boundaries associated with that
mixture fraction variable.
Note that equation 9-14 is linear in fk and, therefore, also applies to
linear combinations of the mixture fractions. The overall continuity
equation is recovered by summing equation 9-14 over all mixtures.
Let ik denote the mass fraction of the ith species in the kth mixture.
It is easily shown that when equation 9-14 is multiplied by ik for
each mixture fraction and summed over all mixture fractions, the following equation is obtained.
Y
---- ( Y i ) + ------- ( u j Y i ) = ------- --------i + ( m i )
evap
t
xj
xj xj
(9-15)
where
Yi =
ik fk
(9-16)
This is the transport equation for the mass fraction of a non-reacting

species, showing that composition can be calculated from the mixture
fractions using equation 9-16 when the diffusion coefficients of all
species are equal. The boundary conditions for the mixture fractions
are defined such that the boundary conditions for the mass fractions
are satisfied by equation 9-16 as well. The effect of mass diffusivity
differences among different species is negligible in most turbulent
flows at moderate to high Reynolds numbers. The use of mixture
fractions normally reduces the number of variables to be solved
because the number of mixtures is usually less than the number of
species.
9-7
Instantaneous Chemistry Model
Mixture fractions are also used with certain reaction models to calculate the composition of reacting flows. These models are discussed
below.
Instantaneous
Chemistry Model
In the instantaneous chemistry model, the reactants (species on the

left-hand side of equation 9-6) are assumed to react completely upon
contact. The reaction rate is infinitely rapid and the reactants cannot
exist at the same location. The following discussion will be limited to
the case of two reactants, which are commonly referred to as fuel
and oxidizer, and one reaction step. A surface (flame sheet) separates the two reactants. The rate of reaction is controlled by the rate
at which reactants are transported to this surface.
The mass fractions of all species are only functions of the mixture
fractions. The mass fractions for the instantaneous chemistry model
are calculated by first using equation 9-16 to calculate the composition that would occur without the reaction. The unreacted composition, denoted by the superscript u, is given by
K
u
( Yi ) =
ik f k
(9-17)
k=1
The change in composition due to the instantaneous reaction is then

added to the unreacted mass fractions, as described below. This
approach is valid when the mass diffusivities of all species are equal.
A stoichiometrically correct reaction step needs to be specified. Consider a single reaction between 1 (fuel) and 2 (oxidizer) to produce
an arbitrary number of product species.
N sp
1 1
2 2
i i
(9-18)
i=1
9-8
Instantaneous Chemistry Model
Since only one reaction is being considered, the subscript referring to

the reaction step has been omitted. The reaction is a global step, so
the stoichiometric coefficients do not have to be integers. For example,
C3H8 + 4.9 O2 = 2.9 CO2 + 0.1 CO + 3.9 H2O + 0.1 H2
The mass of species i produced per mass of fuel consumed by the
reaction is
i M i
r i = -----------1M1
(9-19)
Note that the stoichiometric coefficients in equation 9-19 are for the
overall reaction and, therefore, positive for product species and negative for fuel and oxidizer. Positive values of ri indicate production
and negative values indicate consumption. The instantaneous reaction consumes either all the fuel or all the oxidizer, whichever is limiting. The amount of fuel that is consumed is
u
( Y 1) ( Y2 )
Y 1 = min -------------, -------------
r1 r2
(9-20)
The change in each species due to the reaction is proportional to the

change in fuel, with the proportionality constant given by equation 919. The mass fraction of each species is then given by
u
Y i = ( Y i ) + r i Y 1
(9-21)
The right-hand side of equation 9-21 is only a function of the K mixture fractions. K 1 transport equations must be solved for the mixture fractions. These equations have no source terms due to chemical
reactions.
9-9
Single-Step Finite
Rate Chemistry
Model
Single-Step Finite Rate Chemistry
In the finite-rate chemistry model, as the name implies, a single reaction proceeds at a finite rate. The reaction stoichiometry is specified
in the same manner as in the instantaneous chemistry model (equation
9-18). The model is restricted to two reactant species. In addition to
the stoichiometry, a rate expression must be specified. The primary
difference between the finite-rate and instantaneous models is that the
mass fraction of fuel is calculated by solution of a transport equation
with a source term due to chemical reaction for the finite-rate model.
The mass fractions of the other species are calculated from the mixture fractions and the mass fraction of fuel.
The molar production rate of species i due to the single-step reaction
is
1 2
i = i kf c1 c2
(9-22)
An Arrhenius form (equation 9-10) is used for the reaction rate coefficient. The reaction is irreversible (i. e., the reverse rate coefficient is
zero). As this is a global model, the concentration exponents do not
have to be the same as the stoichiometric coefficients.
The transport equation for the mass fraction of fuel, Y 1 , is
Y 1
---( Y 1 ) + ------- ( uj Y 1 ) = ------- --------xj

xj
t
xj
M 1 1 + ( m 1 )
(9-23)
evap
Transport equations are solved for K 1 mixture fractions and the

mass fraction of fuel. The mass fractions of the other species are calculated by first calculating the composition of the unreacted mixture
and then adding the change in composition due to the reaction.
u
Y i = ( Y i ) + r i Y 1
9-10
(9-24)
Equilibrium Chemistry Model
where Y 1 = ( Y 1 ) Y 1 and ri is given by equation 9-19. The

only difference between equation 9-24 for the finite-rate chemistry
model and equation 9-21 for the instantaneous chemistry model is that
the mass fraction of fuel is calculated from a transport equation in the
finite-rate model.
Transport equations for mass fractions of species other than fuel are
not solved, but can be derived from the transport equations for the
fuel mass fraction and the mixture fractions.
Equilibrium
Chemistry Model
In the equilibrium chemistry model, as in the instantaneous reaction

model, the composition is determined from the solution of transport
equations for mixture fraction variables. This model assumes chemical reactions are so fast that the mixture is in chemical equilibrium.
The main difference between this model and the instantaneous model
is that the user does not specify a reaction step. The composition is
determined by minimizing the Gibbs energy of the system. The user
must specify which species are present in the system.
Chemical equilibrium is reached at constant temperature and pressure
when the Gibbs energy is minimized. The Gibbs energy per unit mass
of a system with N species is
N
G =
i=1
nii =
i=1
n i i + RT ln ----i-
p 0
(9-25)
where i is the chemical potential of species i (or the particle molar

Gibbs energy), i is the standard state chemical potential, and p 0 is
a reference pressure of 1 atmosphere. Since the chemical potential is
a function of temperature and pressure, the Gibbs energy is minimized at constant T and P for the right combination of ni. Elements
must be conserved by the change in composition, which adds additional constraints to the system,
9-11
a ji n i = b j for j = 1, , M
(9-26)
i=1
where a ji is the number of atoms of element j in species i, M is the

total number of elements in the system, and bj is the total number of
moles of element j per unit mass.
The composition that minimizes the Gibbs energy while satisfying the
element balances is obtained by introducing the function
= G + j a ji n i b j
j = 1 i = 1
M
(9-27)
The quantities j are termed Lagrangian multipliers. Since equation

9-26 must be satisfied to conserve elements, the second term on the
right-hand side vanishes and the composition that minimizes also
minimizes G. Differentiating equation 9-27 with respect to n i gives
M
= i
a ji j for i = 1, , N
ni
j=1
(9-28)
while differentiating equation 9-27 with respect to i gives

N
= bi
a ji n j for i = 1, , M
i
j=1
(9-29)
Setting equations 9-28 and 9-29 equal to zero gives N + M equations

to be solved to give the composition at chemical equilibrium. With
some algebraic rearrangement, this yields
9-12
p
ln c i = -------i + ln ------o- +
RT
RT
j
a ji ------- for i = 1, , N (9-30)
RT
j=1
and
N
a ji c i = b j for j = 1, , M
(9-31)
i=1
defining
po
j
j
R j = ------- exp ------ and Z j = exp ------- .
RT
RT
RT
Equation 9-30 is simplified as
M
ci = Ri
( Zj )
a ji
for i = 1, , N .
(9-32)
j=1
Substituting equation 9-32 into equation 9-31 gives

M
ak i
a R
(
Z
)
ji i k b j = 0 for j = 1, , M . (9-33)
i = 1
k=1
N
Thus we have M nonlinear algebraic equations for the unknown values of Zj. The values of bj are calculated from the mixture fractions
using equation 9-16, giving
N
bj =

i = 1k = 1
a ji ik f k
------------------
Mi
(9-34)
9-13
Multi-Step Finite-Rate Reaction
An iterative Newton method is used to solve the system of equations

for fixed values of pressure and temperature. The values of cj are calculated from equation 9-32. An updated temperature is calculated
from static enthalpy and the new values of cj. New values of Rj,
which depend on temperature, are calculated on each iteration. The
iteration process continues until convergence is achieved.
Multi-Step FiniteRate Reaction

Model
The multistep reaction model does not use the concept of mixture
fractions that are used in the other chemistry models. Transport equations are solved for the mass fraction of Nsp species. The transport
equation for species i is
---- ( Y i ) + ------- ( uj Y i ) = ------- J ij + M i i

t
xj
xj
(9-35)
The diffusive flux of species i, Ji, includes ordinary diffusion driven

by concentration gradients and, optionally, thermal diffusion driven
by temperature gradients. The mass diffusivities of individual species
do not have to be equal with this chemistry model. The production
rate of species i, i , is given by equation 9-8.
The source term is linearized to improve convergence.
N sp
(Si )
n+1
= Mii + Mi
j=1
i
n+1
n
Y )
(Y
Y
j
(9-36)
where the indices n and n + 1 denote the iteration at which the corresponding quantity is evaluated. There are two methods available for
the solution of equation 9-35. The first uses the full Jacobian array in
equation 9-36 and couples the solution of all mass fractions in a pointiterative equation solver. The other method only uses the diagonal
elements of the Jacobian array and solves each mass fraction equation
sequentially with a whole field equation solver.
9-14
Surface Reaction Models
This chemistry model cannot be used with liquid spray because the
mass source terms due to evaporation are not included in the transport
equations.
Surface Reaction
Models
The surface reaction models allow the calculation of deposition, etching, or catalytic reaction at surfaces. The surface reaction provides a
boundary condition for the mass fractions of species in the fluid,
rather than a source term in the transport equations. The mass flux of
reacting species to the surface (or away from the surface for species
produced by the reaction) equals the rate at which the species is consumed (or produced) by the reaction on the surface.
J in = ( i )
S
(9-37)
J in is the diffusive flux of species i normal to the surface and ( i )

S
is the production rate of species i per unit area of surface, on a mass
basis. There are two models for the surface reaction rate: the sticking
coefficient method and the simplified chemistry method. The sticking coefficient method evaluates the production rate using conditions
evaluated at the wall, while the simplified chemistry model uses the
wall temperature and the gas-phase concentrations of species adjacent
to the wall to evaluate the reaction rate. The reaction rate for the
sticking coefficient method is
RT W
( i ) = k ( T W )Y AW -------------S
2M A
(9-38)
and the reaction rate for the simplified chemistry model is
( i )S = k ( T W ) [ A ] [ B ]
(9-39)
9-15
Turbulencecombustion
Interaction
Turbulence-combustion Interaction
The different turbulence models available in CFD-ACE to model the

Reynolds stresses and turbulent heat and mass fluxes with an eddy
viscosity have been discussed in chapter 8. The effect of turbulence
on chemical reaction and on composition dependent variables, such as
density or temperature, must also be considered for turbulent reacting
flows. It is not enough to average the transport equations for mass
fractions in turbulent reacting flows in a manner analogous to the
treatment of heat and mass transport in a non-reacting flow. Density
and temperature are nonlinear functions of the mass fractions of each
species. The average values of density and temperature cannot be calculated from the average value of the mass fractions. The joint probability density function (PDF) of composition is used to account for
turbulence effects on reacting flow.
The joint composition PDF is a complete statistical description of the
composition of the fluid at a single point in space and time. If the
PDF is known, then the average value of any function of composition
can be evaluated by multiplying that function by the PDF and integrating over the range of possible compositions.
( Y 1, , Y N ;x, t ) = ( Y 1, , Y N )
( P ( Y 1, , Y N ;x, t ) dY 1 dY N )
(9-40)
where P ( Y 1, , Y N ;x, t ) is the joint PDF of the N mass fractions at

the position x and time t and ( Y 1, , Y N ) is an arbitrary function
of the mass fractions. Favre-averaged quantities can be calculated by
defining a Favre-averaged PDF
( Y 1, , Y N )P ( Y 1, , Y N )
P (Y 1, , Y N) = ----------------------------------------------------------------- ( Y 1, , Y N )
(9-41)
The Favre-averaged form of the PDF is used in CFD-ACE. The tilde

will be omitted in the following discussion.
9-16
CFD-ACE uses a prescribed PDF model for turbulent reacting flows.

A parametric form of the PDF is assumed and the parameters in the
model are related to variables governed by transport equations. The
parametric form of the PDF used in CFD-ACE assumes the composition can be specified by a single mixture fraction and a single reaction
progress variable. This assumption limits the reaction models available when the prescribed PDF models is used. A single-step instantaneous or finite-rate reaction can be used. The mass diffusivities of all
species must be equal and no more than two mixtures can be defined.
In the following sections, the user is presented with the details of how
the pdf and the averaged variables are determined.
Determination of
PDF
In CFD-ACE, the joint composition PDF is a function of a mixture

fraction and a reaction progress variable. The reaction progress is
defined as
( Y f, max Y f )
= ----------------------------------------( Y f, max Y f, min )
(9-42)
where Y f is the mass fraction of the fuel in the one step reaction and
the minimum and maximum values are functions of the mixture fraction. The mixture fraction and reaction progress are assumed to be
independent, so the two-dimensional PDF is a product of the two onedimensional PDFs.
P ( f, ) = P ( f )P ( )
(9-43)
The one-dimensional PDFs both have two parameters that are related
to the average and variance of the mixture fraction or reaction
progress. Transport equations are solved for the average and variance
of the corresponding variable. (Note: A transport equation is solved
for the average fuel fraction instead of the average reaction progress
because the reaction progress is not well defined when no fuel or no
oxidizer is present. The average reaction progress is calculated from
the average fuel fraction and mixture fraction.)
The transport equations for the average mixture fraction and average
fuel fraction are derived by averaging equation 9-14 and equation 9CFD-ACE Theory Manual
9-17
23. The source term due to chemistry is in equation 9-23 is averaged

using the joint PDF. The transport equations for the variances of the
mixture fraction and reaction progress include production terms
caused by gradients in the average values, dissipation terms, and (for
the reaction progress) a term due to chemical reaction.
2
2
2

f 2
---- f + ------- u j f = ------- --------f- + 2 -------
x
xj xj
t
xj
j
(9-44)
2
CD ------ f
k
2
2

2
-
- 2
------------------------- +
+ 2
u =
xj xj
t xj j
xj
(9-45)
2
CD ------ + S
k
In preceding equation, CD has the value of 2.
Reaction Progress PDF
The PDF for the reaction progress is a discrete function with 3 possible values.
2
P ( = 0 ) = -----
2
P ( = ) = 1 ------------------ ( 1 )
(9-46)
P ( = 1 ) = ---------------( 1 )
Mixture Fraction PDF
9-18
Two choices are available for the mixture fraction PDF: a to-phat
and beta PDF. The to-phat PDF has uniform probability between a
minimum and maximum mixture fraction, with discrete probabilities

for mixture fraction values of 0 and 1.
Po , f = 0
P ( f ) = c, 0 < a f b < 1
P ,f = 1
1
(9-47)
The parameters for the tophat PDF are given below, as functions of
the average and variance of the mixture fraction.
2
2
2
3 f < min ( f , ( 1 f ) )
P0 = P1 = 0
2
a = f 3 f
2
b = f + 3 f
1
c = ----------------2
2 3 f
2
2
f < 1
--- and 3 f < 2 f 3 f
2
3 f f
P 0 = -----------------------2 2
3 ( f + f )
P1 = 0
a=0
2
3 ( f + f )
b = -----------------------2f
3
8 f
c = ---------------------------2 2
2
9 ( f + f )
9-19
f > 1
--- and
2
P0 = 0
2
2
3 f ( 1 f ) ( 3f 1 )
3 f ( 1 f )
P 1 = -------------------------------------2
2
3(f + (1 f ) )
2
( 1 f ) ( 3 f 1 ) 3
a = --------------------------------------------------f2 ( 1 f )
b=1
f
otherwise
3
8 f
c = -----------------------------------------2 2
2
9 ( f + ( 1 f ) )
P 0 = ( 1 f )
2
3 f 1 f + 3 f
2
P 1 = f 3 f ( 1 f ) + 3 f
a=0
b=1
2
c = 6 ( f ( 1 f ) f )
The beta PDF is a continuous distribution defined between the values

of 0 and 1.
(a + b ) (a 1)
(b 1)
P ( f ) = ------------------------ f
(1 f)
( a ) ( b )
(9-48)
The parameters for the beta PDF are
9-20
f ( 1 f )
a = f ------------------ 1
2
f ( 1 f )
b = ( 1 f ) ------------------ 1
2
Determination of
Averaged Variables
(9-49)
Variables such as species mass fractions, temperature, and density are

functions only of the mixture fraction and reaction progress for the
reaction models allowed with the prescribed PDF model. The average values of these variables are obtained by integrating the product
of the instantaneous values of the variable of interest and the joint
PDF of the mixture fraction and reaction progress over the range of
mixture fraction and reaction progress.
T =
T ( f, )P ( f, ) df d
(9-50)
0
1P ( f, )
1
--- = ----------------df d
( f, )
(9-51)
Since the mixture fraction and reaction progress are independent variables and the PDF for the reaction progress only has discrete values
the two-dimensional integrals can be evaluated as a sum of onedimensional integrals. For example
T = c 1 T ( f, 0 )P ( f ) df + c 2 T ( f, )P ( f ) df
c 3 T ( f, 1 )P ( f ) df
(9-52)
where c 1 , c 2 , and c 3 are the probabilities of the reaction progress

equaling 0, , and 1. The integrals are evaluated numerically for different values of the average mixture fraction and reaction progress
and the variance of the mixture fraction and reaction progress before
9-21
the transport equations are solved and stored. During the solution of
the transport equations governing the problem, the average values of
variables are determined by linear interpolation from the stored data.
9-22
10
Introduction
Spray Model
In diesel and gas-turbine engines, fuel (which is in liquid phase) is

sprayed into the combustion chamber whereas in liquid-rocket
engines, it is the oxidizer that enters the combustor in the form of a
spray. CFD-ACE solves such two-phase reactive flows using an
Eulerian-Lagrangian technique. In this technique, the individual
droplet parcels are tracked, i.e., the droplet equations of mass,
momentum and energy are solved in Lagrangian frame of reference
moving with the droplets. It is important to point out that, for the purpose of computational efficiency, each droplet (parcel) tracked by the
code is representative of the behavior of a large number of droplets,
the number density associated with each parcel is determined from the
mass flow rate condition. The droplet solutions are used to calculate
the source/sink terms for the corresponding gas phase equations
which are solved in an Eulerian frame of reference as described in
chapters 3-8.
The following are some of the salient features of the spray model
implemented in the CFD-ACE code:
The volume displaced by the droplets are neglected. So the

model is applicable for dilute sprays.
The internal variation in droplet temperature is neglected, i.e.
infinite-conductivity assumption is invoked.
The gas properties at the droplet surface are evaluated at an average temperature: Tav = (2*Td+Tg)/3.
The gas properties at the droplet location is obtained from a
weighted interpolation of neighboring cell center values. Simi10-1
Chapter 10: Spray Model
Size Distributions
larly, the droplet source terms are distributed to the neighboring

cells based on the same weighted interpolation.
For body-fitted meshes, droplet tracking is performed in both the
physical and the transformed planes in order to improve the computational efficiency of identifying the droplet cell index and
imposing the boundary conditions.
For steady state calculations, a parcel is tracked through its lifetime (until it leaves the domain or evaporates completely) and
this procedure is repeated for all the parcels. The local time step
used for integrating the spray equations is estimated based on cell
residence time and maximum allowable droplet temperature rise.
For transient sprays, the spray equations are integrated for all the
parcels over a period of the global time step. Subcycling is used
if the time step (global time step for transient sprays) is large
enough for the droplet to cross more than one cell.
The CFD-ACE spray model consists of the following components:
Droplet dynamics
Droplet heat and mass transfer
Droplet source/sink terms due to interactions with the ambient
Droplet turbulent dispersion
Droplet breakup
Droplet collision and coalescence
It should be noted that the droplet breakup and collision/coalescence

models have been implemented only for transient spray problems.
The user is presented with the details of these in the following sections.
Size Distributions
CFD-ACE provides the following options to specify droplet size distributions:
10-2
User-specified discrete sizes

Log-normal distribution
Rosin-Rammler distribution
Size Distributions
In the first option, the user specifies a discrete set of size groups as
well as the fractions of injected mass contained in the groups. The
sum of the mass fractions for an injector must add up to unity. For
log-normal and Rosin-Rammler distributions, the mass fractions for
each size group are calculated from the distribution functions. The
user need to specify the volume mean diameter of the droplets, the
standard deviation and the minimum and maximum size of the droplets. From the specified range of the droplet size, a (user-specified)
number of sizes are selected at equal intervals. The mass fraction for
each size group is calculated from the following equations.
Log-normal Distribution
2
D
F = ---- e
D
( ln D ln D )
--------------------------------2
where D is the volume mean diameter of the droplet cloud and is the
standard deviation.
Rosin-Rammler Distribution
D q
----
D
q1
D
F = q -------------- e
q
D
where q is a constant that lies between 1.5 and 4. For both of these
distributions, the fraction of mass contained in size group D is calculated as,
3
FD
f m = ----------------- m
3
FD
where the summation is over all the size groups of an injector and m
is the total mass flow rate through the injector.
10-3
Droplet Dynamics
Droplet Dynamics
The equation of motion for the droplet is written as (Crowe

1977):
d
md ------ = CD ( U ) U
dt
A
-----d- Vd p + md g
2
.,
(10-1)
where md is the mass of the droplet and = ui + j + wk its velocity

vector; u, and w are the Cartesian velocity components; CD is the
drag coefficient; , U and p are the density, velocity and pressure of
the surrounding gas, respectively; Ad is the droplet surface area and
Vd is the droplet volume. For a spherical droplet, Ad = d2/4 and Vd
= d3 / 6 where d is the droplet diameter. The gravity vector is represented by g. equation 10-1 accounts for the acceleration/deceleration
of the droplet due to combined effects of drag with gas, local pressure
gradients and body forces such as gravity.
The drag coefficient, CD, for the droplet is a function of the local Reynolds number, which is evaluated as
U d
Re = ----------------------
(10-2)
where is the dynamic viscosity of the gas. The following correlations are used to calculate the drag coefficient:
Incompressible Flow:
24
C D = -----Re
24
0.687
]
C D = ------ [ 1 + 0.15Re
Re
C D = 0.44
10-4
for Re < 1
for 1 < 1Re < 10
for Re < 10
(10-3)
Droplet Dynamics
Compressible Flow:
For compressible flows, two correlations: one for subsonic and one
for supersonic flows, are used to calculate the drag coefficient.
Depending on the local relative Mach number (M), the appropriate
correlation is used.
T
T r = -----dTg
Sr = M 2
(10-4)
Subsonic Regime:
Re
-----3.65 1.53T r 0.247 S r
t 1 = Re + S r 4.33 + -------------------------------- e
1 + 0.353T r
(10-5)
t 21 = 0.03Re + 0.48 Re
(10-6)
M
-------------
2 Re
4.5 + 0.38t 21
2
8
t 2 = ------------------------------ + 0.1M + 0.2M e
1 + t 21
(10-7)
------
Re
t 3 = 0.6S r 1 e
(10-8)
24
= ------ + t 2 + t 3
t1
(10-9)
CD
sub
Supersonic Regime:
t 1 = 1.86 M Re
(10-10)
10-5
Droplet Evaporation
1.058 T
2
1
t 2 = 0.9 + t 1 2 + ------- + -----------------------r -------
2
4
Sr
S r
S r
CD
super
t2
= -----------1 + t1
(10-11)
(10-12)
Substituting for CD into equation 10-1,
18f
d
p
------ = ------------ ( U ) ------- + g
2
dt
d
d d
(10-13)
where d is the droplet liquid density and f = CD Re/24. The droplet

locations are determined from the velocities by numerically integrating the velocity-defining equation
dr
----- =
dt
(10-14)
where r is the position vector of the droplet.
Droplet
Evaporation
As the droplet moves through the surrounding gas medium, it absorbs

latent heat and evaporates. The rate of evaporation is modeled as
m e = 2dm Sh ln ( 1 + Bm )
(10-15)
where Sh is the Sherwood number, m is the mass diffusion coefficient for the gas, and Bm is known as the Spalding number. Let
and be the vapor mass fractions at the droplet surface and in the
free stream respectively. In this model is calculated by equating

the surface partial pressure with the liquid saturation pressure.
10-6
Droplet Evaporation
M d p sat
= ------- --------M p
(10-16)
Md is the droplet molecular weight while M is the mixture molecular

weight. The Spalding and Sherwood numbers are obtained from the
following expressions

B m = ------------------1
Sh = 1 + 0.3Re
0.5
Sc
(10-17)
0.333
(10-18)
where Sc is the Schmidt number. Since md = dd3 / 6, the mass conservation equation for the droplet is rewritten in terms of its diameter
4m Sh l n ( 1 + Bm )
d(d )
----------- = --------------------------------------------------dt
d d
(10-19)
The energy equation for the droplet is written as
dTd
2
md Cd --------- = d q m e L
dt
(10-20)
where q is the sensible heat transferred to the droplet and Td is the

droplet temperature. L is the latent heat of vaporization for the droplet fluid and Cd is the specific heat of the droplet. The sensible heat
transfer is calculated as
2K ( T g T d )Nu ln ( 1 + B m )
q = ------------------------------------------------------------------dB m
(10-21)
10-7
Droplet Source/Sink Terms
where K and Tg are the thermal conductivity and temperature of the

gas, respectively. The Nusselt number, Nu, is obtained from the following correlation
Nu = 1 + 0.3Re
0.5
Pr
0.333
(10-22)
where Pr is the Prandtl number. Substituting the above expressions

into equation 10-20, the energy equation is rewritten as
dT
Tg Td QL
--------d- = ----------------- ------dt
(10-23)
LShDBm
Q L = ------------------------NuK
(10-24)
where
d d Cd Bm
= --------------------------------------------------12KNu l n ( 1 + Bm )
Droplet Source/
Sink Terms
(10-25)
As a droplet moves through a computational cell (in the Eulerian gas

phase) and evaporates, it contributes to the gas-phase mass, momentum and energy. Moreover, as a given cell may contain a number of
droplets, the new mass, momentum and energy contributions should
be computed by summation. Thus, the solutions to the droplet equations provide sources/sink terms to the gas phase conservation equations with which the user has already been familiarized in chapter 3.
At the end of each integration time step, the source terms due to mass,
momentum and energy transfer are calculated and distributed to the
neighboring cells. The contributions to spray source terms due to
each parcel are thus accumulated for each cell and added to the gas
phase equations.
10-8
Mass Conservation
The net evaporation rate between the beginning and end of a time
step is given as
3
d start d end
m = n d ----------------------------------6
(10-26)
The subscripts start and end refer to the beginning and end of an
integration time step. The number density in a given parcel, represented by n , is calculated from the mass flow rate condition. The
source term for the gas-phase continuity equation is given by
m cell
S m = ----------
(10-27)
where is the volume of the cell in which the mass addition takes
place and m is the accumulated mass source term for the cell. This
term appears on the RHS of equation 10 in addition to any other mass
sources.
If the evaporated droplet mass contributes to a species for which a
mass fraction equation is being solved. then it also appears as a source
term in the mass fraction equation
m i
c ell
S = ----------i
(10-28)
is the evapowhere i is the mass fraction of ith species and m i

cell
rated mass of ith species in the cell. The preceding source term is
added to the right hand side of equation 251 in addition to any reaction rate source terms.
Momentum
Conservation
The momentum source term is evaluated as
M = n [ f t ( v U ) + m v ]
(10-29)
10-9
Note that there are two contributions to the momentum source term:
momentum transfer due to drag and momentum of the evaporated
mass. The source term for the gas-phase momentum conservation
equation is given by
M j
c ell
S M = -----------j
(10-30)
where the subscript j denotes the jth coordinate direction with j = 1, 2,

or 3. This term appears on the right hand side of equation 2-4 in addition to any body force terms such as gravity.
Energy
Conservation
The energy transfer between the droplet and gas is given as
E = n [ m h o h ( T g T d ) ]
(10-31)
where h is the total enthalpy of the vapor at the vaporization temperature and h is the heat transfer coefficient calculated from equation
10-21. The source term for the gas-phase enthalpy equation is given
by
E cell
S h = ----------
(10-32)
This term appears on the right hand side of either of the equation 2-5
or equation 2-8 in addition to any other terms such as radiative source
terms.
The source term calculated at the end of an integration time step is
distributed to the neighboring computational cells using a set of
weighting factors. The weighting factor is inversely proportional to
the distance between the droplet location and the cell center. For 2-D
mesh, the source term is distributed to four neighboring cells whereas
for 3-D mesh, it is distributed to the eight neighboring cells.
10-10
Droplet Dispersion Model
Droplet
Dispersion Model
The dispersion of droplets due to the gas-phase turbulence is modeled

with the method of Gosman and Ioannides (1981). In this method, an
instantaneous gas velocity, evaluated by adding a fluctuating part to
the mean, is used in place of U in the droplet equations of motion.
The fluctuating velocity is sampled from a normal distribution whose
standard deviation is (2k/3). The fluctuating velocity components are
computed as
1
--2
u = ( 2k 3 ) erf ( R )
(10-33)
where k is the turbulence kinetic energy, erf--1 is the inverse error

function, and R is a random number between -1 and 1.
The sampled (randomly generated) fluctuating velocity is applied
over a time interval called the interaction time, in the droplet trajectory calculation. The interaction time can be perceived as a time scale
associated with turbulent eddy. There are two possible events: (a) the
droplet moves sufficiently slowly relative to the gas to remain within
the eddy during its lifetime (te); (b) the relative velocity between the
droplet and gas is sufficiently high to allow it to traverse the eddy in a
transit time (tr). The interaction time scale will be the minimum of
the time scales in the above events, i.e.,
t int = min ( te , tr )
(10-34)
The eddy and transit time scales can be estimated as follows.

The eddy characteristic length scale is assumed to be the dissipation
length scale,
12
le = C
32
k
----------
(10-35)
where is the turbulence dissipation rate.
10-11
Droplet Break-up Model
The eddy lifetime is then estimated as
le
t e = -----u
(10-36)
The transit time scale, tr , is estimated from the following solution of a

simplified and linearized form of the equations of motion of the droplet
t r = ln
le
1.0 -------------------
U
(10-37)
where is the droplet relaxation time given by
4
d
= --- d ----------------------------------( C D U )
3
(10-38)
e
In the case when ------------------- > 1, the above equation has no solu-
tion. This implies that the droplet is captured by the eddy, in which
case tint = te.
Droplet Break-up
Model
10-12
CFD-ACE employs the Taylor Analogy Breakup (TAB) model

(ORourke and Amsden, 1987) to predict the secondary break-up of
droplets. The TAB model is based on the analogy between on oscillating and distorting droplet and a spring-mass system. The restoring
force of the spring is analogous to the surface tension forces and the
external force on the spring is analogous to the gas aerodynamic
force. The damping force on the system is modeled by liquid viscous
force. The TAB model has several advantages. Most of the break-up
models use a critical Weber number to decide the occurrence of the
droplet break-up. But experiments have shown that there is no unique
critical Weber number and the occurrence of break-up depends on the
history of its velocity relative to the gas. The history effects are
included in the TAB model by solving the transient equation for drop
oscillation. Moreover, the effect of viscosity is important for small

drops and it is included in the TAB model. A general formulation of
this model is given below.
The equation for drop oscillation (ORourke and Amsden, 1987) can
be written as,
2
2
5 dy
2 g U
8
d y
----------------------- ----------- y ----------d- ------------- =
2
3
2
2
3 d
r
d r
d r dt
dt
(10-39)
where g and d are the gas and liquid densities, |U-| is the relative
velocity between the gas and the droplet, r is the droplet radius, is
the liquid-gas surface d is the viscosity of the liquid, and y is the
non-dimensional oscillation parameter. Breakup will occur if and
only if y > 1. By linearizing the above equation, an expression for
oscillation can be obtained as,
t
We
We
y ( t ) = -------- + exp ---- [ ( y ( 0 ) + -------- cos t
td
12
12
We
y ( 0 ) -------1
12
+ ---- ( y ( 0 ) + ------------------------- sin t ]
td
(10-40)
where We is the Weber number given by

2
d u r
We = -------------------------
(10-41)
and td is the viscous damping time given by

2
2
t d = --------d5 d
(10-42)
10-13
and is the oscillation frequency defined by

2
1
= 8 ------------ ------2
3
d r
td
(10-43)
The above parameters are evaluated first to check for the occurrence
of breakup at several stages. In the first stage, if 2 < 0, then the
oscillation of the droplet is negligible and breakup is unlikely to
occur. In that case, the parameters y and y are set to zero. For these
calculations, two permanent arrays are used to store the values of displacement of the drop (y) and time rate of change of displacement
( y ) . If 2> 0, then the amplitude of the undamped oscillation is calculated in the next stage. The amplitude is given by,
2
y 2
We 2
A = y -------- + ----

12
(10-44)
In the above expression, if (We/12+A) < 1.0, then the value of y will
never exceed 1.0 and so break-up is not possible. In this case, the
value of y and y are updated using the following expressions
10-14
n+1
t
We
n
We
= -------- + exp ----- [ ( y + -------- cos
td
12
12
n We
y -------12
1 n
+ ---- ( y + ------------------- sin t ]
td
(10-45)
n + 1
We
-------- y
12
n+1
y
= -------------------------------td
n We
y --------
12
n
t
+ exp ----- [ ( y + ------------------- cos t
t
t
d
d
(10-46)
n We
+ ( y -------- sin t ]
12
In the third stage, break-up is possible in the current time step if (We/
12+A) < 1.0. In this case, the break-up time is calculated as the
smallest root of the following equation
n
We
-------- + A cos [ ( t t ) + ] = 1
12
(10-47)
where
n We
y -------n
12
y
cos = ------------------- and sin = -------A
A
(10-48)
If the break-up time is less than time tn+1, no break-up occurs in the
current time step and hence the y and y values are updated. On the
other hand, if breakup time is greater than tn+1 then break-up occurs
in the current time step. In this case the Sauter mean diameter of the
product drop is calculated as
r
r 32 = ----------------------------------3
d r 2
7 1--- -----------y
--- +
3 8
(10-49)
10-15
Droplet Collision/Coalescence
The resultant velocity of the product drop is in a plane normal to the

relative velocity vector. Following breakup, the displacement and
time rate of change of displacement of the product drop is set to zero.
In order to keep the number of particles finite, no new particles are
created in this process. Instead, it is assumed that the product droplets
are of equal size moving in the same direction.
Droplet Collision/
Coalescence
Model
The collision/coalescence model incorporated in CFD-ACE is based

on a stochastic sampling procedure developed by Amsden (1985). In
this method, the tendency for collision id determined based on a collision frequency. The basic assumptions involved in this method are
that the number of droplets associated with each drop parcel is uniformly distributed in the computational cell and that the individual
droplets in each parcel behave in an identical manner. The collision
frequency ( ) is a function of sizes of a droplet pair (donor and collector) and their relative velocity,
Nc
2
= ------ ( r c + r d ) d c
(10-50)
where subscript c represents the properties of collector droplets and

subscript d represents properties of the donor droplets. The donor
droplets are smaller than the collector droplets. In the above expression, Nc is the number of droplets in the collector, r represents the
radius of droplets, represents the velocity of the droplets, and is
the volume of the computational cell. The collision between donor
and collector droplets is assumed to occur if and only if both droplets
are present in the same computational cell. The probability that a collector undergoes n collisions with donor droplets is given by a Poisson distribution,
Pn = e
n
-------n!
(10-51)
where the mean value n is given by
10-16
Droplet Collision/Coalescence Model
n = t
(10-52)
with t being the computational time step. First a random number

(R1) that lies between 0 and 1 is generated. If the random number is
less than the probability for no collision, then no collision occurs.
Else a second random number is generated to determine the outcome
of the collision. Two types of collisions are possible: coalescence
and grazing collision. In grazing collision, the droplet sizes do not
change, but exchange momentum. The collision outcome is determined by the collision impact parameter b given by,
b =
R2 + ( r c + rd )
(10-53)
where R2 is a random number that lies between 0 and 1. The critical

impact parameter is given by,
2
b cr = ( r c + r d ) min { 1.0, 2.4f
()
We }
(10-54)
where
3
f ( ) = 2.4 + 2.7
r
= ----crd
d d c rd
We = ------------------------------
where is the surface tension between the droplet and gas and We is
the Weber number. If the calculated impact parameter b is less than
the critical parameter, the coalescence occurs, else grazing collision
occurs.
If the outcome of collision is coalescence, then the number of coalescence n for each collector is determined by finding the value of n for
which
10-17
Droplet Collision/Coalescence
n1
k=0
Pk R1 <
Pk
(10-55)
k=1
Then, for each collector drop, n droplets are subtracted from their
associated parcel, and the size, velocity and temperature are appropriately modified. If the outcome of collision is grazing, then the number of droplets involved in the collision is taken to be the minimum
of Nc and Nd. The size, velocity and temperature of the pair of droplets are adjusted such that mass, momentum and energy are conserved.
10-18
11
Radiation Model
Introduction
Electromagnetic radiation is emitted by all substances due to the

changes in the internal molecular and atomic energy states. The
wavelength of electromagnetic radiation ranges from very long radio
waves to very short cosmic rays. The visible light is in a narrow
range from 0.4 - 0.7 and thermal radiation is in the infrared range.
One important difference between radiation and other modes of heat
transfer is that radiation does not require a medium as a carrier of
energy. Also, for conductive and convective modes of heat transfer,
the energy transfer is a function of the temperature difference between
the substances. On the other hand, the radiant energy emitted by a
substance is a function of fourth power to the absolute temperature. It
is clear then that the radiative heat transfer becomes dominant at high
temperatures.
Blackbody
Radiation
Blackbody is a perfect emitter and absorber of radiation. Using quantum mechanical arguments, it has been shown by Planck and later
verified by experiments that the spectral distribution of emissive
power of a blackbody is given by
2C 1
E = ---------------------------------------C
b
5
2 ( T )
(e
1)
(11-1)
where
11-1
Chapter 11: Radiation Model
Blackbody Radiation
2
hc
C 1 = hc ;C 2 = -----k
(11-2)
where
h
K
=
=
Plancks constant (6.6260755E-34 Jsec)

Boltzmanns constant (1.380658E-23 J/
K).
is the wavelength of radiation, T is the absolute temperature and c is

the speed of light. It must be pointed out that the above equation is
independent of the nature of the material emitting radiation. Figure
11-1 below shows the blackbody emissive power as a function of
wavelength for different absolute temperatures. Two important observations can be made from this figure: (1) the energy emitted at all
wavelengths increases with temperature; (2) the peak spectral emissive power shifts toward a smaller wavelength as the temperature
increases. Wien derived a relationship for wavelength at which maximum emissive power occurs, given by
C2
max T = ---------------------------------------------- C 2 ( max T )
5(1 e
)
(11-3)
which is called the Weins displacement law. Integrating equation

11-1 over all the wavelengths results in the Sefan-Boltzmann law
given by
E b = T
(11-4)
where is the Stefan-Boltzmann constant (5.669e-8 W/m 2K4).
11-2
Blackbody Radiation
Figure 11-1. Spectral Emissive Power of a Blackbody at Different

Temperatures (Siegel and Howell)
The Plancks spectral distribution gives the maximum intensity of
radiation that any body can emit in a vacuum at a given wavelength
and temperature. The energy emitted in a wavelength band required
for the non-gray calculation is obtained by calculating the area under
the Plancks curve. The fractional energy emitted in a wavelength
11-3
Radiation Properties
band can be obtained analytically using a series approximation developed by Chang and Rhee, i.e.,
4
T
I b = F ---------
F = F ( 0 2 T ) F ( 0 1 T )
1
e b d
(11-5)
0
F ( 0 1 T ) = ------------------
e b d
0
15
F ( 0 T ) = -----4
n=1
n
2
3 3
e
b b
----------- + --------- + ------ + -----
2
3
n
n
n
n
where
= C 2 T
C 2 = 14388K
Radiation
Properties
(11-6)
All the real substances do not absorb or emit as blackbodies. The

emissive power of an arbitrary surface at temperature T to the hemispherical region above it is given by
E = T
(11-7)
where is the (hemispherical) emissivity of the surface which varies

between 0 and 1. The emissivity is in general a function of the material, condition of the surface (rough or polished), the wavelength of
the radiation and the temperature of the surface.
11-4
Radiation Properties
The monochromatic emissive power of a surface is given by
E = T
(11-8)
where is called the monochromatic hemispherical emissivity. The

emissivity and monochromatic emissivity are related by the following
equation,
1
= ---------- e d
4
b
T 0
(11-9)
When radiation is incident on a surface, some of the energy is

absorbed, some of the energy is reflected and some of the energy is
transmitted. This behavior is characterized by: absorptivity (),
defined as the fraction of incident energy that is absorbed; reflectivity
(), defined as the fraction of energy reflected; and transmissibility
() defined as the fraction of energy transmitted. Clearly, the sum of
these quantities is unity, i.e.
++ = 1
(11-10)
For an opaque surface, the transmissivity is 0 and hence
+ = 1
(11-11)
Kirchhoffs law states that at thermal equilibrium, the emissivity of a

surface is equal to the absorptivity, i.e.
(11-12)
Combining the above two equations,
+ = 1
(11-13)
11-5
Radiation
Characteristics of
Gases
Radiation Characteristics of
The absorption and emission characteristics of gases depend on the

thermodynamic state of the gas. In general gases absorb and emit
only in narrow wavelength bands and hence most of the gases are not
gray. Fortunately many gases are relatively transparent to thermal
radiation in temperature ranges of common engineering problems,
and their presence can be ignored (non-participating media). However, certain gases (combustion products) participate in radiative
transport even at relatively low pressures and temperatures. The
gases which have these low temperature radiation characteristics are
similar, in that the constituent molecules are nonsymmetric and polar.
These gases include CO2, H2O, CO, SO2 and many hydrocarbons.
Often, the data on radiative property of gases is presented in terms of
emittance (g). But the absorption coefficient is needed to solve the
radiative transfer equation. To obtain the absorption coefficient from
the emittance data, the following formula can be used:
1
= ------- ln ( 1 g )
Lm
(11-14)
where Lm is the mean beam length which may be calculated (for optically thin gas radiating to its entire boundary) as
V
L m = 4 --A
(11-15)
where V is the volume of the enclosure and A is the area of the

boundaries.
Radiative
Transfer
Equation (RTE)
11-6
The integro-differential radiative heat transfer equation for an emitting-absorbing and scattering gray medium can be written as
Radiative Transfer Equation (RTE)
( )I ( r , ) = ( + )I ( r, ) + I b ( r )
(11-16)
+ ------ I ( r, ) ( ) d
4 = 4
where is the direction of propagation of the radiation beam, I is the
radiation intensity which is a function of both position (r) and direction (), and are the absorption and scattering coefficients respectively, Ib is the intensity of black body radiation at the temperature of
the medium and is the phase function of the energy transfer from
the incoming direction to the outgoing direction . The term on
the left hand side represents the gradient of the intensity in the specified direction . The three terms on the right hand side represent the
changes in intensity due to absorption and out-scattering, emission
and in-scattering respectively. The heat transfer is schematically
shown in figure 11-2.
11-7
Radiative Transfer Equation
Figure 11-2. Schematic Depicting the Radiative Heat Transfer in an

Emitting-Absorbing and Scattering Gray Medium
The boundary condition for solving the above equation 11-16 may be
written as
I ( r, ) = I b ( r ) + --
n I ( r , ) d
(11-17)
n<0
where I is the intensity of radiant energy leaving a surface at a boundary location, is the surface emissivity, is the surface reflectivity,
and n is the unit normal vector at the boundary location.
11-8
Discrete Ordinate Method
Discrete Ordinate
Method
A number of numerical techniques are available for solving the radiative transfer equation. After a comprehensive review of all the methods, the Discrete-Ordinate Method (Fiveland, 1984) has been
implemented in CFD-ACE because it is well suited for accurately predicting radiative heat transfer for most engineering applications.
Among the several advantages of this method are:
the discrete-ordinate method can be applied to complex geometries even for structured computational grids
the evaluation of the in-scattering term is relatively simple.
the boundary conditions can be imposed more accurately except
for specular reflection from arbitrarily shaped surfaces.
the degree of accuracy of the prediction can be increased by
choosing more ordinates and refining the spatial grid.
the method is aptly suited for finite-volume CFD codes.
In the discrete-ordinate method, equation 11-16 and equation 11-17

are replaced by a discrete set of equations for a finite (specified) number of ordinate directions. The integral terms on the right hand side of
the above equations are approximated by a summation over each ordinate. The discrete-ordinate equations may then be, written as;
I m
I m
I m
m ----------- + m ----------- + m ----------- = ( + ) I m
x
y
z
+ F I b ;
(11-18)
+ ------ m W m mm I m ;
4
m = 1, M
For the gray model, the subscript should be dropped from the above
equation and F becomes unity. In the nongray model, the radiative
properties are assumed to be functions of wavelength only. For
strongly participating media such as combustion products, in addition
to the wavelength dependence, the radiative properties are functions
of local temperature, pressure, and composition of the gas. Hence,
the radiative properties need to be calculated using either narrowCFD-ACE Theory Manual
11-9
band or wide-band models and they should be provided as input to

this model.
The associated boundary conditions at different boundaries are given
below.
Wall Boundary:
I m = FI b + ------ w m m I m
(11-19)
For an adiabatic wall condition, the wall temperature is calculated by

balancing the radiative and conductive heat flux.
Symmetry Boundary (specular reflection):
Im = Im ;
m = m
(11-20)
Inlet and Exit Boundary:

4
FT i
I m = ----------------------
(11-21)
where Ti is the cell center temperature adjacent to the boundary.

In the above equations, m and m denote the outgoing and incoming
directions, respectively. For a direction m, wm represents the associated weight while , , and represent the direction cosines corresponding to the x, y and z coordinates respectively. Equation 11-18
represents M coupled partial differential equations for M intensities,
I m.
In CFD-ACE, the S4 approximation, which considers 12 ordinate
directions in two dimensions (24 in three dimensions) was chosen.
The selection of ordinate directions is not arbitrary but must satisfy
the symmetry and moment invariance constraints. Table 12-1 lists the
values of the direction cosines and the associated weights.
11-10
Table 11-1. Direction Cosines and Their

Associated Weights for the S4 Approximation
Direction
Number
Direction Cosines
Weight
Wm
-0.908248
-0.295876
0.295876
/3
-0.908248
0.295876
0.298576
p/3
-0.295876
-0.908248
0.298576
p/3
-0.295876
-0.295876
0.908248
p/3
-0.295876
0.295876
0.908248
p/3
-0.295876
0.908248
0.298576
p/3
0.295876
-0.908248
0.908248
p/3
0.295876
-0.295876
0.908248
p/3
0.295876
0.295876
0.908248
p/3
10
0.295876
0.908248
0.298576
p/3
11
0.908248
-0.295876
0.295876
p/3
12
0.908248
0.295876
0.298576
p/3
gm
It must be pointed out that the above ordinate set is symmetric only
about the x, y, and z coordinate axes. Hence the specular reflection
boundary condition (used for symmetry) is accurately imposed only
for boundaries that are aligned with the coordinate axes.
11-11
Conjugate Heat Transfer
The in-scattering term on the right hand side of equation 11-18 contains the phase function which is generally dependent on the
medium. In CFD-ACE, the medium is assumed to be linearly anisotropic for which the phase function may be written as,
mm = 1 + a o [ m m + m m + m m ]
(11-22)
where a o is an asymmetry factor that lies between -1 and 1. The values -1, 0, 1 denote backward, isotropic and forward scattering, respectively. In CFD-ACE, the in-scattering term is evaluated explicitly
using the previous iteration values and hence the discrete-ordinate
equations are decoupled and the equations are solved sequentially.
Equation 11-18 is numerically integrated over each control volume of
the flow domain for each ordinate direction m using techniques similar to the ones discussed in chapter 4. (See appendix C for details.)
Under conditions of local radiative equilibrium, the net radiative heat
source in a computational cell is the difference between the energy
absorbed and the energy emitted, given by
N band
q net =
=1
I m mm w m 4I b
m m
(11-23)
where is the volume of the cell. This source term is added to the
discretized fluid enthalpy equation. Note that this source term will be
zero for a non-participating medium (k = 0).
Conjugate Heat
Transfer
For conjugate heat transfer including radiation, the temperature of the

gas-solid interface is required to calculate the radiation intensity
boundary condition. At the interface, the heat flux from both sides
must be continuous. i.e.
K g T g = K s T s + Q rad
11-12
(11-24)
AAQ Model
where K g and Ks are thermal conductivities of the gas and solid,

respectively. In discretized form, the above equation may be written
(for orthogonal grids) in terms of the interface temperature (Ti) as:
C s T s + C g T g + Q rad
T i = -----------------------------------------------C s + Cg
(11-25)
Ks
Kg
C s = -------- ; C g = -------y s
y g
(11-26)
where
and Qrad is the net radiative heat flux at the interface which is the difference between the radiative energy absorbed and the energy emitted
at the interface. The emission term in the above equation is linearized
to obtain a semi-implicit solution for the interface temperature. The
net gain/loss of heat due to absorption/emission is added as a source
term to the energy equation on both sides of the interface as
C s Q rad
C g Q rad
S s = ------------------- ; S g = -----------------Cs + Cg
Cs + Cg
(11-27)
For body-fitted-coordinate (BFC) grids, the approach is similar but

includes non-orthogonal cross-terms. For turbulent flows, the thermal
conductivity of the gas in the above equation is replaced by an effective thermal conductivity. The effective thermal conductivity is evaluated from wall functions for turbulent momentum and thermal
boundary layers.
At the interface between a transparent solid and gas, the above source
terms are not included because it is accounted by solving the discreteordinate equations in the transparent solid using the appropriate
absorption coefficient.
AAQ Model
The AAQ model provides a more conservative formulation in calcu-
11-13
AAQ Model
lating the incidence radiative flux on a wall for body-fitted coordinate

geometries. As mentioned before, in the discrete ordinate approach,
intensities are calculated along preselected directions. Each selected
direction accounts for radiation within a solid angle of Wi which is the
weighting factor for direction i. When calculating the incident flux on
a wall, even though the representative ray may be along the incoming
direction, some of the rays within the included solid angle may not be
along the incoming direction. To account for this, a correction factor
is applied to the calculated incident radiation flux. This correction
factor is calculated based on the fact that the summation of the solid
angles associated with the incoming rays must add up to .
11-14
References
1.
Amsdem. A.A. (1985), KIVA: A Computer Program for Twoand Three-Dimensional Fluid Flows with Chemical Reaction and
Fuel Sprays, Los Alamos National Laboratory Report LA10245-MS.
2.
Baldwin, B.S. and H. Lomax (1978), Thin Layer Approximation

and Algebraic Model for Separated Flows, AIAA-78-257.
3.
Cebeci, T. and Smith A.M.O. (1974), Analysis of Turbulent

Boundary Layers, Academic Press, New York.
4.
Chien, K.Y. (1982), Predictions of Channel and Boundary-Layer

Flows with Low-Reynolds-Number Turbulence Model,: AIAA
Journal, Volume 20, pp. 33-38.
5.
Crowe, C.T. Sharma, M.P., and Stock, D.E., The ParticleSource-in-Cell (PSI-CELL) Model for Gas-Droplet Flows, J.
Fluids, Engineering, pp. 325-332, 1977.
6.
Dukowicz, J.K. (1980), A Particle-Fluid Numerical Model for

Liquid Sprays, Journal of Computational Physics, Volume 35,
pp. 229-253.
7.
Fiveland, W.A., Discrete-Ordinates Solutions of the Radiative

Transport Equation for Rectangular Enclosures, J. of Heat
Transfer, volume 106, pp. 699-706, 1984.
8.
Gosman, A.D. and Ioannides, E. (1981), Aspects of Computer

Simulation of Liquid-Fueled Combustors, AIAA 81-0323.
9.
Harlow, F.H., and Welch, J.E., (1965), Numerical Calculation of
References-1
References
Time-Dependent Viscous Incompressible Flow of Fluid with

Free Surface, Physics Fluids, volume 8, pp 2182-2189.
10. Issa, R.J. (1985), Solution of the Implicitly Discredited Fluid
Flow Equations by Operator-Splitting, Journal of Computational Physics, volume 62, pp. 1-26.
11. Jones, W.P., and Whitelaw, J.H., (1982), Calculation Methods
for Reacting Turbulent Flows: A Review, Combustion and
Flame, volume 48, pp. 1-26.
12. Kuo, K.K. (1986), Principles of Combustion, Wiley and Sons.
13. Launder, B.E., and Spalding, D.B., (1974), Computational
Methods Applied Mechanical Engineering, volume 3, p-269.
14. Liang, P.Y., (1986), Liquid Rocket Computer Code Development, NASA CP-2372.
15. Meintjes, K. and Morgan, A.P., (1989), Element Variables and
Solution of Complex Chemical Equilibrium Problems, Combined Science and Technology, volume 68, pp. 35-48.
16. ORourke, P.J. and Amsden, A.A. (1987), The TAB Method for
Numerical Calculation of Spray Droplet Breakup, SAE 872089.
17. Patankar, S.V., (1980), Numerical Heat Transfer and Fluid
Flow, Hemisphere Publishing Corporation, New York.
18. Patankar S.V., (1981), A Calculation Procedure for Two-Dimensional Elliptic Situations, Numerical Heat Transfer, volume 4,
pp. 409-425.
19. Peric, M., (1985), A Finite-Volume Method for the Prediction of
Three-Dimensional Fund Flow in Complex Ducts, PhD Thesis,
University of London.
20. Przekwas, A.J., Singhal, A.K., and Tam, L.T., (1984), Rocket
Injector Anomalies Study, NASA CR-174702.
21. Przekwas, A.J., Edwards, J., and Gross, K., (1986), SSME
Thrust Chamber Modeling with Navier-Stokes Equations,
AIAA-86-1517.
22. Reitz, R.D. and Diwakar, R. (1987), Effect of Drop Breakup on
Fuel Sprays, SAE 870598.
References-2
References
23. Rhie, C.M., and Chow, W.L., (1983), Numerical Study of the
Turbulent Flow Past an Airfoil with Trailing Edge Separation,
AIAA Journal, volume 21, pp. 1525-1532.
24. Rogers, R.C. and Chinitz, W., (1983), AIAA Journal, volume 20,
pp. 586-592.
25. Settari, A. and Aziz, K. (1973), A Generalization of the Additive Correction Methods for the Iterative Solution of Matrix
Equations, SIAM Journal of Numerical Analysis, volume 10, pp.
506, 1973.
26. Thompson, J.F., Warsi, Z.U.A., and Mastin, C.W., (1985),
Numerical Grid Generation, North-Holland, New York.
27. Van Doormaal, J.P. and Raithby, G.D. (1984), Enhancements of
the SIMPLE Method for Predicting Incompressible Fluid Flows,
Numerical Heat Transfer, volume 7, pp. 147-163.
28. Westbrook, C.K., and Dryer, F.L., Combined Science and Technology, volume 27, pp. 31-43, 1981.
29. Wilcox, D.C., (1991), A Half Century Historical Review of the
k- Model, AIAA-91-0615.
30. Yang, H.Q., Habchi, S.D., and Przekwas, A.J., (1992), A General Strong Conservation Formulation of Navier-Stokes Equations in Non-Orthogonal Curvilinear Coordinates, AIAA-920187.
31. Yakhot, V. and Orszag, S.A., (1986), Renormalization Group
Analysis of TurbulenceI: Basic Theory, J. Scientific Computing, volume 1, pp. 151.
32. Yahkot, V., Orszag, S.A., Thangam, S., Gatski, T.B., and Speziale, C.G., (1992), Development of Turbulence Models for
Shear Flows by a Double-Expansion Technique, Physics Fluids,
volume 4, pp. 15101520.
References-3
References
References-4
Appendix A
Introduction
Fluid Properties
CFD-ACE has several built-in property models to cover a wide range

of fluids from incompressible liquid to compressible reacting mixtures. Gaseous flows from subsonic range need to be treated as being
compressible and the properties tend to be complicated functions of
pressure and temperature. To compute properties of compressible
reacting mixtures, CFD-ACE contains the JANNAF data base of
properties for a large number of gaseous species. The JANNAF data
base is explained in appendix B.
Liquid flows and low-Mach-number gaseous flows can be treated a
incompressible without any loss of accuracy. The properties of
incompressible fluids tend to be either constant or simple functions of
temperature. The user will be required to provide the property value
if it is a constant or a few model parameters if it is a variable.
Density
The following models are available in CFD-ACE.
Constant Density
This model generally applies to liquid and low-mach-number gaseous

flows without any chemical reaction or heat transfer.
Perfect Gas Law
This law generally applies to gaseous flows from subsonic to hypersonic range.
A-1
Appendix A: Fluid Properties
Viscosity
pM
= -------RT
(A-1)
where p, T, and M are the fluid static pressure, absolute temperature

and molecular weight respectively while R is the universal gas constant.
Inverse Temperature This is a simplified version of the perfect gas law. In low-Mach-number gaseous flows involving reaction or heat transfer, the density varModel
ies primarily due to temperature variation. The density is obtained
from the perfect gas law by replacing p with pref a reference pressure
specified by the user. In general, pref equals the average static pressure in the flow domain.
Viscosity
In all models available in CFD-ACE, the fluid molecular viscosity is

assumed to be a function of temperature only.
Constant Viscosity
This model generally applies to isothermal liquid and low-Machnumber gaseous flows without any chemical reaction or heat transfer.
Power Law
For several fluids, the temperature dependence of viscosity may be

expressed in the form of a power law as given below.
T
= 0 ------
T
(A-2)
Here o is the fluid viscosity at the reference temperature To. The

power , which in general varies from fluid to fluid, needs to be specified by the user besides o and To.
Sutherlands Law
The molecular viscosity of many gases obey the following relation.

3
--2
AT
= ------------B+T
A-2
(A-3)
Specific Heat
Here, the constants A and B depend on the gaseous species and should
be specified by the user.
Specific Heat
Constant Specific
Heat
This model generally applies to liquid and low-Mach-number gaseous

flows without any mixing, chemical reaction or heat transfer.
Thermal
Diffusivity
The molecular thermal diffusion coefficient of a fluid is obtained

from the molecular viscosity via Prandtl number .
= --
(A-4)
The thermal conductivity K is obtained from the diffusivity and specific heat.
K = Cp
(A-5)
For turbulent flows, the turbulent diffusivity, which is also known as

eddy diffusivity, is obtained from the turbulent viscosity and the turbulent prandtl number t.
t = -----t
t
(A-6)
Mass Diffusivity
The mass diffusion coefficient, a fluid property that appears in mixture fraction and species mass fraction equations, is obtained from
relations identical to equation A-4 and equation A-6 but with and t
representing molecular and turbulent Schmidt numbers.
A-3
A-4
Mass Diffusivity
Appendix B
Introduction
JANNAF Tables
The Joint Army, Navy, NASA, and Air Force (JANNAF) Tables are a
set of thermodynamic correlations assembled for use by the U.S. Military and NASA organizations. These correlations can be used to estimate the specific heat, enthalpy and entropy of a number of species
that are encountered in combustors, reactors, and various kinds of
flow equipment. The basic methodology of JANNAF Tables is
briefly presented below.
In JANNAF methodology, the thermodynamic quantities, viz. specific
heat, enthalpy and entropy, are evaluated at the standard atmospheric
pressure (po = 1.01325 x 105 N/m2). The dependence of these quantities on temperature is expressed in terms of polynomials. Several
coefficients are needed for each of the two temperature ranges, 300 to
1000 K and 1000 to 5000 K. Thus, the JANNAF Tables contain a set
of 14 coefficients for each species.
The molar specific heat of a species i is expressed in a nondimensional form as
C p
2
3
4
-------i = z 1 + z 2 T + z 3 T + z 4 T + z 5 T
R
(B-1)
where R is the universal gas constant and T is the local fluid temperature expressed in absolute scale. For example, in SI units, T is
B-1
Appendix B: JANNAF Tables
Introduction
has the units of J/Kg.mole/K. During

expressed in Kelvin while C
pi
the compilation of JANNAF tables, the coefficients Z1 through Z6 are
obtained by curve fitting the measured or estimated specific heat at
various temperatures.
Using the first law of thermodynamics which defines the specific heat
h i
C p = -------
i
T p
(B-2)
we can find expression for species molar enthalpy h i .
z2
z3 2
h
------i- = z 1 + ----- T + ----- T +
2
3
RT
z 3 z 4 z
----4- T + ----5- T + ----64
5
T
(B-3)
Note that the species enthalpy in equation B-1 includes the enthalpy
of formation and the sensible enthalpy.
h i = h f
298
Cp dT
i
(B-4)
298
h f
, the enthalpy of formation, is measured at the standard condi-
298
tions of one atmosphere and 298 K. The additional coefficient z6 can

be easily determined from the equivalence of the preceding two equations.
The defining equation of entropy, which arises from the 2nd law of
thermodynamics, is given by
dh Tfp
ds i = -------i -------T
p
(B-5)
which when integrated yields

B-2
Introduction
p
s i = s i R ln -----
p
(B-6)
where si , the entropy at one atmosphere is obtained by dividing

equation B-1 by T and integrating it.
si
----- = z 1 ln T + z 2 T +
R
z 2
----3- T +
2
z 3 z 4
----4- T + ----5- T + z 7
3
4
(B-7)
The additional coefficient z7, which arises from integration, is

obtained by expressing s as below
s i = s
298
C
p
-------i dT
T
(B-8)
298
The reference entropy s
298
is either estimated or inferred from other
reference quantities.
In summary, equation B-1, equation B-3 and equation B-7 are used to
obtain molar quantities at standard atmospheric pressure. Although
the JANNAF coefficients are tabulated for a single pressure, little
error is incurred in using these tables over the range of pressures normally encountered in combustion problems. This is because the specific heat and enthalpy of gases happen to be weak functions of
pressure.
The species molar quantities are converted to per unit mass quantities by dividing with the species molecular weight.
M
Cp = C
pi
i
i
h i = h i M i
(B-9)
(B-10)
B-3
Introduction
s i = s i M i
(B-11)
Thermodynamic quantities for the mixture are obtained from individual species quantities and mass fractions.
C p = i C p
i
(B-12)
h = i h i
(B-13)
s = i s i
(B-14)
The JANNAF correlations are used mainly for two purposes in CFDACE.
1.
Given temperature T and species mass fractions i , mixture

enthalpy is obtained as follows:
a. For each species, compute h i from equation B-3.
b. Find hi from equation B-10.

c. Find mixture enthalpy h from equation B-13.
2. Given mixture enthalpy h and species mass fractions i , temperature T is obtained as follows:
a. With the latest available (or a guessed value of) temperature,
and h from equation B-1 and equation B-3 respecfind C

p
i
tively.
b. Obtain Cpi and hi from equation B-9 and equation B-10.
c. Substitute Cpi and hi in equation B-12 and equation B-13 to
estimate Cp* and h*. In general, h* will be different from h.
d. Update temperature by
hh
e. T = T + --------------
Cp
f. Repeat steps 1 to 4 until a converged value of T is obtained.
B-4
Appendix C
Introduction
Discretization of Discrete
Ordinate Equations
In chapter 12, the Discrete-Ordinate Method has been described for

solving the integro-differential radiative heat transfer equation 334.
By dividing the hemispherical solid angle into a finite number of discrete ordinates, we transformed the integro-differential equation into a
number of partial differential equations (PDEs) represented by
equation . The discretization of these PDEs, which are known as
Discrete-Ordinate equations, is described below.
For a general BFC coordinate, equation can be cast in a fully conservative form as
1 J
1 J
1 J
--- ------ ----- m I m + --- ------ ----- m I m + --- ------ ----- I m
J h 1
J h 2
J h 3
= ( + )I m + I b + ------ Wm mm I m
4
(C-1)
where m , m and m may be called the contravariant direction

cosines and are defined as given below
m = m F 1x + m F 1y + m F 1z
(C-2)
m = m F 2x + m F 2y + m F 2z
(C-3)
C-1
Appendix C: Discretization of Discrete Ordinate Equations
Introduction
m = m F 3x + m F 3y + m F 3z
(C-4)
F1x, F1y, etc. are defined in equation 89. Equation C-1 can be integrated over the control volume, shown in figure 11-1, to obtain
A1 I A 1 I
me w
m w
m e e mw
2
2
+ mn An I m m s As I m
n
s
(C-5)
3
3
+ m h Ah I m ml Al I m
h
l
= ( + ) I m + I b + ------ W m mm I m
p
p
p
4
In the above equation A
,A
, and A
represent the
, , and cell face areas projected normal to , ,
and directions respectively.

Equation C-5 involves 6 intensities out of which 3 intensities are
known from the boundary conditions. The other cell face intensities
can be eliminated in terms of the cell center intensity by a spatially
weighted approximation. For example, if the east, north, and high cell
face intensities are unknown, they can be eliminated in terms of cell
center intensity by using
C-2
I m ( 1 d )I m
p
w
I m = -------------------------------------e
d
(C-6)
I m ( 1 d )I m
p
-s
I m = ------------------------------------n
d
(C-7)
Introduction
Im ( 1 d )Im
p
Im = -------------------------------------t
k
d
(C-8)
where d is the weighting factor. d = 1 yields the upwind differencing

scheme and d = 1/2 yields the central differencing or the diamond
differencing scheme. Substituting equation C-6 into the integrated
discrete-ordinate equation results in an algebraic equation for the cell
center intensity,
BwIm + BsIm + Bl Im + S1 S2
w
s
t
I m = -----------------------------------------------------------------------------p
Bp
(C-9)
where
1
1
B w = dA w mw + ( 1 d )A e me
2
2
B s = dA s m s + ( 1 d )An m n
3
3
B l = dA l m l + ( 1 d )A h m k
1
2
3
B p = A w m e + A w mn + A h m k + d ( + )
S 1 = dk I b
S 2 = d ------ Wm mm I m
p
4
Equation C-9 is appropriate when all three direction cosines are positive and the direction of integration proceeds in a direction of increasing , and . If a direction cosine is negative, the corresponding
direction of integration is reversed and the integration sweep is started
from the appropriate corner of the domain. Thus, for each set of
direction cosines, the intensities at all the cell centers are obtained by
marching in appropriate directions. This procedure is repeated for all
the ordinate directions. The in-scattering term, i.e., the last term on
C-3
Introduction
the RHS of equation C-5, is evaluated explicitly by using the previous

iteration values, thus decoupling the m ordinate equations.
C-4
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CFD-ACETM

CFD Research Corporation

CFD Research Corporation, Huntsville, AL 35805

CFD-ACE Theory Manual

Radiation Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiv

Basic Governing Equations

CFD-ACE Theory Manual

Finite Difference Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3-11

CFD-ACE Theory Manual

Block Correction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7-7

CFD-ACE Theory Manual

Discretization of Discrete Ordinate Equations

CFD-ACE Theory Manual

CFD-ACE Theory Manual

Structured Grid Nomenclature. . . . . . . . . . . . . . . . . . . . . . . . .

CFD-ACE Theory Manual

Solution Flowchart for PISO Algorithm. . . . . . . . . . . . . . . . . . . . . . . . . . . . 7-5

CFD-ACE Theory Manual

CFD-ACE Theory Manual

CFD-ACE Theory Manual

CFD-ACE Theory Manual

convective flux at a cell face

specific heat at constant pressure

coefficient of production of in -equation

coefficient of destruction of in -equation

coefficient in the eddy viscosity relation in k- model

species molar concentration

diffusive flux at a cell face

damping coefficient or blending factor

covariant base unit vector

contravariant base unit vector

mass flux at a cell face

acceleration due to gravity

stagnation or total enthalpy

static enthalpy, magnitude of a covariant base vector

turbulent kinetic energy (TKE)

turbulent length scale

number of moles of ith species

rate of production of turbulent kinetic energy

universal gas constant

normalized temperature in wall units

CFD-ACE Theory Manual

contravariant component of velocity

cartesian component of velocity in x-direction

cartesian component of velocity in ith direction

normalized velocity in wall units

Cartesian component of velocity in y-direction

Cartesian component of velocity in z-direction

mole fraction of ith species

mass fraction of i th species

normalized distance from the wall in wall units

direction cosine, parameter in Osher-Chakravarthy scheme

rate of turbulence dissipation

generic transport variable

Von-Karman constant, surface emissivity

molecular (laminar) dynamic viscosity

eddy (turbulent) dynamic viscosity

molecular (laminar) kinematic viscosity

eddy (turbulent) kinematic viscosity

laminar Prandtl or Schmidt number, scattering coefficient

turbulent Prandtl or Schmidt number, scattering coefficient

shear stress tensor