Towards a CFD Model for Industrial Scale

Gasification Processes
Dipl.-Math. Markus Rehm, Dr.-Ing. P. Seifert, Prof. Dr.-Ing. B.
Meyer

July 10, 2008

Content

Content
1

Introduction and Problem Statement

The HP POX Pilot Plant
Results Sydney Bluff-body Flame (HM1, NRBB)
Experimental data
Results NRBB1
Results NRBB2, Mixing of CH4
Results Flame HM1
Conclusion and further steps

Introduction and Problem Statement

Partial oxidation/ gasification at high pressure up to 100 bar.

Investigate of reactive flows with the following characteristics:
turbulent mixing, combustion and downstream reactions.
Large-scale reactors of several meters require steady-state
solution techniques.

Goal
Stable steady-state solver capable of using detailed chemical
reaction mechanisms.

The HP POX Pilot Plant

HP-POX (High pressure patial oxidation) Pilot Plant, 5 MW

thermal power, pressure up to 100 bar
4

Scheme of the HP-POX Pilot Plant (ATR Mode)

Oxygen

Use of higher pressure levels

to reduce size of plants and
investment costs.
Available modes:
non-catalytic (POX),
catalytic (ATR), liquid
feedstock (MPG)
Non-premixed educts
flame zone and reforming
zone.

Fuel+Steam

Flame Zone

Refractory
Catalyst

Raw Gas

Quench Circle

HP-POX

Development of a new OpenFOAM solver

Unsatisfying results of commercial CFD-codes due to
combustion models.
Development of a steady-state OpenFoam solver for chemistry
started: EDCSimpleFoam

Steps towards that solver

1

Steady-state solver for inert mixing using the SIMPLE

algorithm for reactingFoam.
Integration of detailed chemistry mechanisms with the EDC
model (Eddy dissipation concept) of Magnussen
[MAGNUSSEN, 1989, Gran and Magnussen, 1996]
CVODE for stiff ODE
CANTERA for chemical source terms

Basis: EDMSimpleFoam of T. Lucchini

6

EDC Model Implementation

EDC reactor model from [Kleiveland, 2005]

Consider a cell and assume that the reactions only take place
where they are mixed at a molecular level: fine structure. The
rest is inert: surrounding fluid.
The zones exchange mixture with a rate

(see eq. (2))

EDC Model Implementation II

Averaged chemical source terms RRi for YEqn.h stem from a

routine called EDCSolve( , ) in class chemistryModel :




2
kg
0
RRi =
yi yi in
(1)

m3 s
  0.25
 0.5
and

=
C
= C

k2

with density, viscosity, yi mass fractions of species i, k, 
turbulent kinetic energy and dissipation rate. Where refers to
fine structures and 0 to surrounding fluid.

EDC Model Implementation III

Solve ODEs for an adiabatic ideal reactor (fine scales)
y 0 yi
dyi
= i
+ i
dt

(2)

where yi = 3 yi + (1 3 )yi0 and i reaction rate

Until steady-state of the system is reached (condition
max(y , T /1000) < 105 ).
This gives us y , y 0 for Eqn. (1).
Integration with CVODE from SUNDIALS package.
Reaction rates from CANTERA obtained with ATRMech
[Zeiler, 2006] (28 Species, 112 Reactions, reduced version of
GRIMECH 3.0 [et al, ]).
9

Results Sydney Bluff-body Flame (HM1, NRBB)

Data from Sandia bluff-body flame HM1 and nonreacting jet

NRBB conducted at Sydney university [Dally et al., 1998].
10

Boundary Conditions

Wall (slip)
Pressure
outlet

Bluff-body walls

Air Inlet
Fuel Inlet
Symmetry axis

11

Boundary Conditions II
Boundary conditions
Diameters: Djet = 3.6mm; Dchannel = 150mm (300mm),
Dbluffbody = 50mm
Turbulence:8.5 % (2.5%) turbulence intensity , 0.135 mm
(5.625 mm) mixing length for jet (co-flow)
Mesh: from blockMesh with 1095 and 23640 cells
Three different inlet conditions:
NRBB 1 (velocity): Ujet = 61m/s; Ucoflow = 20 m/s
NRBB 2 (inert mixing): Ujet = 50m/s; Ucoflow = 20 m/s
HM1 (reacting): Ujet = 118m/s Ucoflow = 40m/s
Other models:
k /RKE turbulence model
Non-reacting cases without energy equation
12

Points of measurement

13

Results NRBB1 (Ux)

U [m/s]

x/D_b=0.2(10mm)

x/D_b=0.4(20mm)

80
70
60
50
40
30
20
10
0
-10
0

0.2 0.4 0.6 0.8

r/R_b

1.2

40
35
30
25
20
15
10
5
0
-5
-10
0

x/D_b=1.4(70mm)

0.2 0.4 0.6 0.8

r/R_b

1.2

18
16
14
12
10
8
0.2 0.4 0.6 0.8
r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

x/D_b=4.4(220mm)

21
20
19
18
17
16
15
14
13
12
0

x/D_b=2.4(120mm)

20

U [m/s]

x/D_b=0.8(40mm)

70
60
50
40
30
20
10
0
-10

20
19
18
17
16
15
14
13
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

Axial velocity Ux, + HM1(exp.), lines EDCSimpleFoam, blue:

geometry large; pink:geometry slim (as shown on page 11)
14

Results NRBB1 (Uy)

U [m/s]

x/D_b=0.2(10mm)

x/D_b=0.4(20mm)

2
1.5
1
0.5
0
-0.5
-1
-1.5
-2
-2.5
0

0.2 0.4 0.6 0.8

r/R_b

1.2

4
3
2
1
0
-1
-2
-3
-4
-5
0

x/D_b=1.4(70mm)

U [m/s]

x/D_b=0.8(40mm)

2.5
2
1.5
1
0.5
0
-0.5
-1
-1.5
-2
-2.5
0.2 0.4 0.6 0.8
r/R_b

1.2

r/R_b

1.2

1.2

x/D_b=4.4(220mm)

1
0.8
0.6
0.4
0.2
0
-0.2
-0.4
-0.6
-0.8
0.2 0.4 0.6 0.8

0.2 0.4 0.6 0.8

r/R_b

x/D_b=2.4(120mm)

1.5
1
0.5
0
-0.5
-1
-1.5
-2
-2.5
0

0.1
0
-0.1
-0.2
-0.3
-0.4
-0.5
-0.6
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Radial velocity Uy, + HM1(exp.), lines EDCSimpleFoam, blue:

geometry large; pink:geometry slim
15

Results NRBB1 (U0)

x/D_b=0.2(10mm)

x/D_b=0.4(20mm)

14
uprime [m/s]

12
10
8
6
4
2
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

12
10
8
6
4
2
0
0

0.2 0.4 0.6 0.8

r/R_b

x/D_b=1.4(70mm)

U [m/s]

x/D_b=0.8(40mm)

14
12
10
8
6
4
2
0
-2
1

1.2

2
1.5
1
0.5
1

1.2

1.2

2.2
2
1.8
1.6
1.4
1.2
1
0.8
0.6

2.5

r/R_b

x/D_b=4.4(220mm)

3.5

0.2 0.4 0.6 0.8

0.2 0.4 0.6 0.8

r/R_b

x/D_b=2.4(120mm)

5.5
5
4.5
4
3.5
3
2.5
2
1.5
1
0.5
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Fluctuation of velocity U, + HM1(exp.), lines EDCSimpleFoam,

blue: geometry large; pink:geometry slim
16

Results NRBB2 (CH4)

CH4 [kg/kg]

x/D_b=0.4(20mm)

x/D_b=0.6(30.5mm)

1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.5
0.45
0.4
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
0

0.2 0.4 0.6 0.8

r/R_b

x/D_b=1(50.5mm)

CH4 [kg/kg]

x/D_b=0.8(40mm)

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
1

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

x/D_b=1(67.8mm)

0.4
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0

0.1
0.09
0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Mass fraction CH4, + NRBB(exp.), lines EDCSimpleFoam

17

Recirculation at Bluff-body

40mm, 50.5mm: CH4-under-predicted due to vortex

18

Flame Flame HM1

Calculation of HM1 flame

Up to now only solution for coarse mesh
Difficult at start-up, under-relaxation important

19

Results HM1 (Residuals)

p
h
Ux
Uy
Uz
k
epsilon

0,01

0,0001

1e-06

1e-08
22000

23000

24000

25000

26000

Residuals for calculation on coarse grid

20

Results HM1 (U)

U [m/s]

x/D_b=0.1(5mm)

x/D_b=0.26(13mm)

160
140
120
100
80
60
40
20
0
-20
0

0.2 0.4 0.6 0.8

r/R_b

1.2

120
100
80
60
40
20
0
-20
0

x/D_b=0.9(45mm)

U [m/s]

x/D_b=0.6(30mm)

140
120
100
80
60
40
20
0
-20
0.2 0.4 0.6 0.8
r/R_b

1.2

x/D_b=1.3(65mm)

100

60

80

50

20

20

10

-20

-10
0.2 0.4 0.6 0.8
r/R_b

1.2

1.2

x/D_b=1.8(90mm)

30

40

0.2 0.4 0.6 0.8

r/R_b

40
35
30
25
20
15
10
5
0
-5

40

60

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Axial velocity U, + HM1(exp.), lines EDCSimpleFoam

21

Results HM1 (V)

x/D_b=0.1

x/D_b=0.26

V [m/s]

4
2
0
-2
-4
-6
0

0.2 0.4 0.6 0.8

r/R_b

1.2

3
2.5
2
1.5
1
0.5
0
-0.5
-1
-1.5
-2
-2.5
0

x/D_b=0.9

V [m/s]

x/D_b=0.6

2.5
2
1.5
1
0.5
0
-0.5
-1
-1.5
-2
-2.5
0.2 0.4 0.6 0.8
r/R_b

1.2

x/D_b=1.3

5
4
3
2
1
0
-1
-2
-3
0.2 0.4 0.6 0.8
r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

1.2

x/D_b=1.8

4
3
2
1
0
-1
-2
-3
-4
0

5
4
3
2
1
0
-1
-2
-3
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

Radial Velocity V, + HM1(exp.), lines EDCSimpleFoam

22

Results HM1 (T) - Ensemble Mean Values

T [K]

x/D_b=0.26 (13mm)

x/D_b=0.6 (30mm)

2000
1800
1600
1400
1200
1000
800
600
400
200
0

0.2 0.4 0.6 0.8

r/R_b

1.2

2000
1800
1600
1400
1200
1000
800
600
400
200
0

x/D_b=1.3 (65mm)

T [K]

x/D_b=0.9 (45mm)

2200
2000
1800
1600
1400
1200
1000
800
600
400
200
0.2 0.4 0.6 0.8
r/R_b

1.2

x/D_b=1.8 (90mm)

2000
1800
1600
1400
1200
1000
800
600
400
200
0.2 0.4 0.6 0.8
r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

x/D_b=2.4 (120mm)

2000
1800
1600
1400
1200
1000
800
600
400
200
0

2000
1800
1600
1400
1200
1000
800
600
400
200
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Temperature, + HM1(exp.), lines EDCSimpleFoam

23

Results HM1 (H2)

x/D_b=0.26 (13mm)

x/D_b=0.6 (30mm)

0.12

H2 [kg/kg]

0.1
0.08
0.06
0.04
0.02
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.09
0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0

x/D_b=1.3 (65mm)

H2 [kg/kg]

x/D_b=0.9 (45mm)

0.1
0.09
0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0.2 0.4 0.6 0.8
r/R_b

1.2

0.06

0.06

0.05

0.05

0.02

0.02

0.01

0.01
0

0
r/R_b

1.2

1.2

x/D_b=2.4 (120mm)

0.03

0.03

0.045
0.04
0.035
0.03
0.025
0.02
0.015
0.01
0.005
0

0.04

0.04

0.2 0.4 0.6 0.8

0.2 0.4 0.6 0.8

r/R_b

x/D_b=1.8 (90mm)

0.07

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Hydrogen (H2), + HM1(exp.), lines EDCSimpleFoam

24

Results HM1 (CO)

CO [kg/kg]

x/D_b=0.26 (13mm)

x/D_b=0.6 (30mm)

0.06

0.06

0.05

0.05

0.04

0.04

0.03

0.03

0.02

0.02

0.01

0.01

0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

x/D_b=1.3 (65mm)

CO [kg/kg]

x/D_b=0.9 (45mm)
0.045
0.04
0.035
0.03
0.025
0.02
0.015
0.01
0.005
0

1.2

x/D_b=1.8 (90mm)

0.045
0.04
0.035
0.03
0.025
0.02
0.015
0.01
0.005
0
0.2 0.4 0.6 0.8
r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

x/D_b=2.4 (120mm)

0.04
0.035
0.03
0.025
0.02
0.015
0.01
0.005
0
0

0.045
0.04
0.035
0.03
0.025
0.02
0.015
0.01
0.005
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Carbon monoxide (CO), + HM1(exp.), lines EDCSimpleFoam

25

Results HM1 (CO2)

CO2 [kg/kg]

x/D_b=0.26 (13mm)

x/D_b=0.6 (30mm)

0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.09
0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0

x/D_b=1.3 (65mm)

CO2 [kg/kg]

x/D_b=0.9 (45mm)

0.09
0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0.2 0.4 0.6 0.8
r/R_b

1.2

x/D_b=1.8 (90mm)

0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0.2 0.4 0.6 0.8
r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

x/D_b=2.4 (120mm)

0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0

0.08
0.07
0.06
0.05
0.04
0.03
0.02
0.01
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Carbon dioxide (CO2), + HM1(exp.), lines EDCSimpleFoam

26

Results HM1 (H2O)

H2O [kg/kg]

x/D_b=0.26 (13mm)

x/D_b=0.6 (30mm)

0.16
0.14
0.12
0.1
0.08
0.06
0.04
0.02
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.16
0.14
0.12
0.1
0.08
0.06
0.04
0.02
0
0

x/D_b=1.3 (65mm)

H2O [kg/kg]

x/D_b=0.9 (45mm)

0.16
0.14
0.12
0.1
0.08
0.06
0.04
0.02
0
0.2 0.4 0.6 0.8
r/R_b

1.2

x/D_b=1.8 (90mm)

0.14

0.14

0.12

0.12

0.1

0.1

0.08

0.08

0.06

0.06

0.04

0.04

0.02

0.02

0
0.2 0.4 0.6 0.8
r/R_b

1.2

0.2 0.4 0.6 0.8

r/R_b

1.2

x/D_b=2.4 (120mm)
0.16
0.14
0.12
0.1
0.08
0.06
0.04
0.02
0

0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

0.2 0.4 0.6 0.8

1.2

r/R_b

Hydrogen (H2O), + HM1(exp.), lines EDCSimpleFoam

27

Results HM1 (OH)

OH [kg/kg]

x/D_b=0.26 (13mm)

x/D_b=0.6 (30mm)

0.0045
0.004
0.0035
0.003
0.0025
0.002
0.0015
0.001
0.0005
0

0.005
0.0045
0.004
0.0035
0.003
0.0025
0.002
0.0015
0.001
0.0005
0
0

0.2 0.4 0.6 0.8

r/R_b

1.2

OH [kg/kg]

x/D_b=1.3 (65mm)

0.2 0.4 0.6 0.8

r/R_b

x/D_b=1.8 (90mm)

0.0045
0.004
0.0035
0.003
0.0025
0.002
0.0015
0.001
0.0005
0

0.004
0.0035
0.003
0.0025
0.002
0.0015
0.001
0.0005
0
0

0.2 0.4 0.6 0.8

r/R_b

x/D_b=0.9 (45mm)
0.005
0.0045
0.004
0.0035
0.003
0.0025
0.002
0.0015
0.001
0.0005
0
1.2
0

1.2

0.2 0.4 0.6 0.8

r/R_b

0.2 0.4 0.6 0.8

r/R_b

1.2

x/D_b=2.4 (120mm)
0.004
0.0035
0.003
0.0025
0.002
0.0015
0.001
0.0005
0
1.2
0

0.2 0.4 0.6 0.8

r/R_b

1.2

Hydrogen (OH), + HM1(exp.), lines EDCSimpleFoam

28

Problems

Fluctuation and residual of Uz

Temperature at mixing point where shear-stresses are highest
(jet inlet)
EDCFoam for unsteady calculation doesnt give same results
yet

29

Future plans

Further study of the flame and checking of the results

Stable solution for fine mesh
Checking of unsteady solver EDCFoam
Reduction of chemistry (ISAT and/or ILDM)
Application to the whole HP-POX reactor
Optimization and readability of code
New class canteraThermo for chemistry, viscosity, diffusivity,
...
Virtuhcon launch in 2009 will contribute to the development
of high temperature conversion processes, too (see flyers).

30

Acknowledgements

Tommaso Lucchini
Lurgi GmbH
all OpenFOAM developers
the community
Prof. Ertesvag

31

Literature I
Dally, B., Masri, A., Barlow, R., and Fiechtner, G. (1998).
Instantaneous and Mean Compositional Structure of
Bluff-Body Stabilized Nonpremixed Flames.
Combustion and Flame, 114(1-2):119148.
et al, G. P. S.
Gri-mech 3.0.
http://www.me.berkeley.edu/gri mech.
Gran, I. and Magnussen, B. (1996).
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