Fluent 6.0 Staff Training Combustion and DPM

Fluent 6.
0 Staff Training
Graham Goldin
October 25 2001
Summary
Laminar flames
General finite rate chemistry

Premixed laminar flames (flame sheet model)
Non-premixed laminar flames (equilibrium f model)
Turbulent flames
Enhancement of v5 models
Partially premixed model
EDC model
Discrete Phase Model
Enhancement of v5 models
Spray models
Multiple surface reactions
Company Confidential
Copyright 2001 Fluent Inc. All rights reserved.
Laminar Flames
Chemistry invariably stiff
Reaction time/length scales << flow time/length scales

Special numerical methods required (stiff solvers)
Non-premixed (diffusion flames)
Fuel and oxidizer diffuse into the reaction zone, then burn
Premixed
Fuel and oxidizer mixed molecularly, then burn

Moving reaction front usually thin and difficult to model
Deflagrations
Subsonic: very difficult to model since the flame speed depends

on the chemistry as well as the molecular diffusion parameters,
and the flame zone must be resolved.
Detonations
Supersonic: ignition due to heat release behind shock. Simpler

to model than deflagrations since the shock is not resolved, and
detailed molecular transport is not essential.
Laminar flames
General Finite-Rate Chemistry

Fluent v6 can import a CHEMKIN II
detailed chemical mechanism file
File -> Import -> Chemkin
Reactions
v5: Arrhenius with reversible reactions and third body efficiencies

v6: Pressure dependent reactions (Lindemann, Troe and SRI)
Low pressure and high pressure rates, with blending functions
Molecular transport
Critical in subsonic laminar flames since it determines mixing and

flame speeds
Recommend using kinetic theory
Can get the Leonard-Jones parameters from the CHEMKIN

transport database (TRAN.DB)
Laminar flames: General Finite-Rate Chemistry
Numerical methods
Need special numerics since stiff reaction mechanism
Coupled solver
Advance species and temperature simultaneously over time step
v6: stiff solver option
Use Implicit for subsonic flames

Use Explicit for supersonic flames (detonations=explosions)
Segregated solver
Default steady, segregated algorithm will diverge

Can use unsteady, segregated algorithm, but time step must be
near chemistry time-scale (typical 10-9s): not practical!
v6: has a fractional step scheme (hidden from the user)
Stiff solver
Coupled solver
Preconditioned NS:
G = preconditioning matrix
Q = [r, ui, T, Yi]
F = inviscid and viscous fluxes
S = source terms
Implicit spatial discretization:
Q F
S
t
xi
A
n
tJ
Q tR
xi
J = Jacobian of S = d S/d Q
A = Jacobian of F = d F/d Q
Rn = Residual at previous time step = [d F/d xi S] n
Stiff solver
Implicit stiff coupled solver
Default time step (stiff solver inactive)
CFLx
lmax
where lmax is the maximum eigenvalue of the matrix G 1A

stiff solver active
e1
lmax
where lmax is the maximum eigenvalue of the matrix G 1J,

and e1 is a the max time-step parameter (default = 0.9)
In addition, steady Implicit/Explicit stiff coupled solver
Limit updates when solution changing quickly

Qn+1 = Qn + s Q
e 2 T e 3T
where
e3 = positivity rate (default = 0.2)
s
otherwise e2 = temp. redux (default = 0.25)
1
Example: Mitchell flame

Subsonic, methane-air, diffusion flame
Smooke mechanism
16 reactive species, 46 reaction steps
Molecular transport with kinetic theory

Axi-symmetric
Coupled, implicit solver

Thanks to Amish Thaker
10
Convergence tricks
Stiff chemistry simulations are very difficult to converge
Start with a very coarse grid (~1000 cells)
Multiple adaptions after convergence to add resolution

I use region adaption to minimize cell volume changes
Start with a small CFL (~0.01) and ramp up (~100)

For premixed and partially premixed flames:
Patch unburnt ahead of stabilizer, burnt behind, or

Set premixed inlets to equilibrium (burnt) species and temperature
Disable reactions and solve for mixing.

Enable reactions flame should propagate back to flame stabilizer.
For non-premixed flames:
For low temperature inlets and walls, an ignition source is required
Patch high temperature zone in mixing layer.

Or, temporarily set an inlet temperature above the ignition temperature
11
Detonation
Physics
Premixed fuel and oxidizer

Ignition (spark)
Slow (subsonic) deflagration transitions to detonation (supersonic)
Mixture ignited by heat increase behind shock
Front moves at Rankine-Hugoniot speed
Numerics
Spark details difficult to capture (small time/length scales)

Deflagration to detonation difficult to capture
Solution: Skip these and start simulation at detonation
Patch a high pressure in spark zone to initiate shock

Acceptable since spark kernel usually small, and simulation not
sensitive to initial conditions
Explicit solver for shock capturing: not robust for stiff chemisty
Solution: 1 step chemistry with tuned kinetics
Acceptable since detonation speed determined only by heat release.

12
Example: Detonation
Stochiometric methane-air in an open pipe

CH4 + 2O2 -> CO2 + 2H2O
R=Ae-E/RT [CH4][O2]2
A = 1013, E = 1.25*108
13
Numerical methods
Segregated solver
Fractional time stepping: over a time step t
Advance solution with no chemical source terms

(only convection and diffusion) for t
Q F
t
xi
Then, advance chemistry in each cell for t as a

constant pressure reactor
dQ
S
dt
where the chemical source term S = wk Wk / r, wk is the reaction
rate, Wk is the molecular weight, and r is the density
14
Numerical methods
Chemistry integrated with stiff ODE solver CVODE
Requires unsteady solution, even for steady state!
Final solution depends on time step!
Hence, only use for unsteady reacting flows
Fractional step scheme is first order accurate in time
Hidden from gui/tui: activate with scheme commands

(rpsetvar stiff-chem-seg? #t)
(models-changed)
15
Example: Rapid Compression Machine

Single, driven piston compresses hydrogen-oxygen-argon mixture
which ignites due to heat of compression
Experiments by Lee, D., and Hochgreb, S., Rapid Compression

Machines: Heat Transfer and Suppression of Corner Vortex,
Combustion and Flame 114:531-545, 1998
H2/O2/Ar 8 reacting species, 19 step mechanism
Moving mesh, segregated solver, fractional step stiff chemistry

solver
Thanks to Dan Lee
16

Validation: comparison of adiabatic, constant volume
ignition delay (solid line) vs results from stand alone
CHEMKIN code Senkin (square symbols)
Ignition Delay (ms)
10.00
Ignition Delay (ms)
1000
1.00
100
0.10
0.01
10
0.10
1.00
10.00
Pressure (MPa)
1
0.1
0.01
850
900
950
1000
1050
1100
1150
1200
Temperature (K)
17

Mesh
Temperature
18

6
Peak pressures
Fluent (MPa)
5
4
3
Peak temperatures
2
1
1100
0
0
6
Fluent (K)
Experiment (MPa)
1050
1000
60
950
950
Fluent (ms)
50
1000
40
1050
1100
Experiment (K)
30
20
10
0
0
10
20
30
40
50
60
Experiment (ms)
Ignition delay
19
Laminar flames
Non-premixed flames
Under the assumptions of
chemical equilibrium
constant diffusivities for all species and enthalpy (Le=1)
constant pressure
single, distinct fuel and oxidizer streams (diffusion flame)
the chemistry can be reduced to a single, conserved

scalar, the mixture fraction, denoted f
In Fluent, the non-premixed model is only available for

turbulent flows, so we have to trick the solver
Rapid solution
Minutes, compared to days for the finite rate solver
20
Laminar flames: Non-premixed flames
Strategy
Activate k-e model, but disable their solution
Initialize k to 10-10 and e to 10+10
Turbulent diffusivity ~ 0
Activate Non-premixed model
Read in PDF file
Force variance to zero by zeroing production and

dissipation constants via scheme
(rpsetvar cdvar 0)
(rpsetvar cgvar 0)
Set appropriate (or tuned) molecular diffusivity

21
Laminar flames: Non-premixed flames
Example : Mitchell flame
22
Laminar flames
Premixed flames
Fuel and oxidizer mixed together at molecular level
prior to burning (reactants)
Radicals and heat diffuse from burnt products into
unburnt reactants and ignite
preheat zone
inner
layer
oxidation zone
Temperature
Laminar flame speed = sl

sl
Intermediate specie
Flame thickness = lF
Flame moves as a front with laminar flame speed

23
Laminar flames: Premixed flames
Theory
Laminar flame speed, sl, determined by internal flame
structure
balance between heat /radical production in inner layer and

conduction/diffusion to preheat zone
Requires complex chemistry and transport properties
not feasible to resolve in industrial 3D simulations

Laminar flame thickness, lF ~ D / sl, ~ O(0.1mm)
D is the thermal diffusivity = l / r cp
Laminar flame speed is a function of reactant

temperature, pressure and species composition
measured or computed from 1D complex chemistry simulations

determine flammability limits: typically between f=0.5 and f=1.5,
where f is the equivalence ratio = (XF/XO) / (XF/XO)sto
24
Strategy
Not feasible to resolve the small reaction zone,
as well as the detailed chemistry and molecular
transport properties
Model flame as a sheet propagating with a specified
velocity, with heat release at the front
Use the VOF model, with UDFs for propagating speed
and heat release
Thanks Boris Makarov and Andrey Troshko
25
Flame sheet UDF (1)

#include "udf.h"
#include "sg.h"
#include "sg_mphase.h"
#include "flow.h"
#include "mem.h"
#define flame_speed 2.;
DEFINE_ADJUST(area_density, domain)
{
Thread *t;
Thread **pt;
cell_t c;
Domain *pDomain = DOMAIN_SUB_DOMAIN(domain,P_PHASE);
real voidx, voidy, voidz=0;
Alloc_Storage_Vars(pDomain,SV_VOF_RG,SV_VOF_G,SV_NULL);
Scalar_Reconstruction(pDomain, SV_VOF,-1,SV_VOF_RG,NULL);
Scalar_Derivatives(pDomain,SV_VOF,-1,SV_VOF_G,SV_VOF_RG,Vof_Deriv_Accumulate);
mp_thread_loop_c (t,domain,pt)
if (FLUID_THREAD_P(t))
{
26
Flame sheet UDF (2)

Thread *tp = pt[P_PHASE];
begin_c_loop (c,t)
{
voidx = C_VOF_G(c,tp)[0];
voidy = C_VOF_G(c,tp)[1];
#if RP_3D
voidz = C_VOF_G(c,tp)[2];
#endif
/* calculation of the interfacial area density */
C_UDMI(c,t,0)= sqrt( SQR(voidx) + SQR(voidy) + SQR(voidz) );
}
end_c_loop (c,t)
}
Free_Storage_Vars(pDomain,SV_VOF_RG,SV_VOF_G,SV_NULL);
}
27
Flame sheet UDF (3)

DEFINE_SOURCE(reactants, cell, thread, dS, eqn)
{
real source;
Thread *tm = THREAD_SUPER_THREAD(thread);
Thread **pt = THREAD_SUB_THREADS(tm);
source = - C_UDMI(cell, tm, 0)*C_R(cell,pt[0]);
source *= flame_speed;
dS[eqn] = 0;
return source;
}
DEFINE_SOURCE(product, cell, thread, dS, eqn)
{
real source;
Thread *tm = THREAD_SUPER_THREAD(thread);

Thread **pt = THREAD_SUB_THREADS(tm);
source = C_UDMI(cell, tm, 0)*C_R(cell,pt[0]);
source *= flame_speed;
dS[eqn] = 0;
return source;
}
28
Laminar flames: Premixed
Example: Deflagration
Stochiometric methane-air in an open pipe

VOF model with UDF
29
Laminar flames
Competitors capabilities
CFX
Fractional step scheme (pressure based solver)
STAR
Offer a link to CHEMKIN

Fractional step scheme
GASP/FASTRAN
Equivalent coupled, density based solver
30

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Fluent 6.

General finite rate chemistry

Discrete Phase Model

Copyright 2001 Fluent Inc. All rights reserved.

Reaction time/length scales << flow time/length scales

Non-premixed (diffusion flames)

Fuel and oxidizer mixed molecularly, then burn

Subsonic: very difficult to model since the flame speed depends

Supersonic: ignition due to heat release behind shock. Simpler

Copyright 2001 Fluent Inc. All rights reserved.

General Finite-Rate Chemistry

File -> Import -> Chemkin

v5: Arrhenius with reversible reactions and third body efficiencies

Low pressure and high pressure rates, with blending functions

Critical in subsonic laminar flames since it determines mixing and

Can get the Leonard-Jones parameters from the CHEMKIN

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Advance species and temperature simultaneously over time step

v6: stiff solver option

Use Implicit for subsonic flames

Default steady, segregated algorithm will diverge

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Implicit spatial discretization:

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Implicit stiff coupled solver

Default time step (stiff solver inactive)

where lmax is the maximum eigenvalue of the matrix G 1A

where lmax is the maximum eigenvalue of the matrix G 1J,

In addition, steady Implicit/Explicit stiff coupled solver

Limit updates when solution changing quickly

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Example: Mitchell flame

16 reactive species, 46 reaction steps

Molecular transport with kinetic theory

Coupled, implicit solver

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Example: Mitchell flame

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Example: Mitchell flame

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Multiple adaptions after convergence to add resolution

Start with a small CFL (~0.01) and ramp up (~100)

Patch unburnt ahead of stabilizer, burnt behind, or

Disable reactions and solve for mixing.

For non-premixed flames:

For low temperature inlets and walls, an ignition source is required

Patch high temperature zone in mixing layer.

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Premixed fuel and oxidizer

Spark details difficult to capture (small time/length scales)

Patch a high pressure in spark zone to initiate shock

Acceptable since detonation speed determined only by heat release.

Copyright 2001 Fluent Inc. All rights reserved.

Laminar flames: General Finite-Rate Chemistry

Stochiometric methane-air in an open pipe

Copyright 2001 Fluent Inc. All rights reserved.