MODELING STRETEGIES FOR THAR COAL GASIFICATION

METHODOLOGY
1- PROPOSED SIMPLE MODEL GEOMETRY (3D)
2 COMPUTATIONAL MODELS
A- Physical Characteristics of the Model and assumptions
In the simulations, the buoyancy force is considered.
Varying fluid properties are calculated for each species and the gas mixture.
The walls are assumed impermeable and adiabatic.
The flow is steady and no-slip condition (zero velocity) is imposed on wall surfaces.
B- Governing Equations
The time-averaged steady-state NavierStokes equations as well as the mass and energy
conservation equations are solved.
The governing equations for the conservations of mass, momentum, energy, symmetry stress
tensor and species transport are given as:
Table 1-Governing Equations
Sr.
No
Conserved Physical
Quantity/Model
Equation Reference
01 Mass
m ij
i
S ) u (
x

[02]
02 Momentum
j
_____
'
j
'
i ij
i i
j j i
i
S ) u u (
x x
P
g ) u u (
x
+

[02]
03 Energy
h
_____
'
i p
i i
i p
i
S ' T u c
x
T
x
) T u c (
x
+ +

,
_

[02]
04 Symmetric stress tensor

,
_

k
k
ij
j
i
i
j
ij
x
u
3
2
x
u
x
u

[02]
05 Species Transport
j
_____
j
'
i
i
j
i
i
j i
i
S ' C u
x
C
D
x
) C u (
x
+

,
_

[02]
Velocity Inlet
Pressure Outlet
Velocity Inlet
06 Turbulence Model
-Standard k--Model ij
i
j
j
i
t
_____
'
j
'
i
k
3
2
x
u
x
u
u u

,
_

[02]
Turbulence viscosity (
t
)

/
2
k C
t

Turbulence kinetic energy
(k)

+
1
]
1

,
_

k
i k
t
i
i
i
G
x
k
x
k u
x
) (
Dissipation rate ()
k
G C
k
G C
x x
u
x
k k
i
t
i
i
i
2
2 1
) (

+
1
]
1

,
_

Turbulent heat
conductivity (
t
)
i t
t
p
i
t i p
x
T
c
x
T
T u c

Pr
'
_____
'


Turbulent diffusion
coefficient (D
t
)
i t
t
i
t i
x
C
Sc x
C
D C u

_____
'
'
07 Radiation Model (P1)
Heat sources or sinks
4
4 a aG aG q
r

Where,
G
C a
q
s s
r

+

) ( 3
1
[02]
The flux of the radiation,
q
r,w
at walls
) 1 ( 2
) 1 ( 4
4
,
w
w w
w
w
w r
G
T
q

+


08 Discrete phases (coal
particles or liquid
droplets)
The velocity change
m
p
dv
p
/dt = F
d
+ F
g
+ F
o
[02]
(A) For coal particle
Solid depletion rate due
to surface reactions
YR A R
p

n
n
D
R
p k R
,
_

) / ( RT E n
e AT k

For N=1,
k D
kD
Yp A R
n
+

For N=0,
Yk A R
(B) For liquid droplets
The rate of vaporization
) (
2

C C k d
dt
dm
s c
d

09 Stochastic tracking
particles
The velocity fluctuation is
given as
( )
5 . 0
5 . 0
2
) 3 / 2 ( k u u

[02]
10 Devolatization Model
Kobayashi model
dt dt k k k k
m m f
t m
t t
a p w
v

,
_

+ +


0
2 1 2 2
0
1 1
0 , 0 ,
) ( exp ) (
) 1 (
) (

) / (
1 1
1 p
RT E
e A k

) / (
2 2
2 p
RT E
e A k

A
1
=210
5
, A
2
=1.310
7
E
1
=1.04610
8
J/Kg mol and E
2
=1. 6710
8
J/Kg mol
[02]
C- Gasification or partial combustion of coal particles undergoes the following global processes
Eulerian-Lagrangian (Continuous + Discrete) approach with solution of iterations alternatively
between the continuous and the dispersed phases. After 50 continuous phase iterations one dispersed
phase iteration is performed. The drag, particle surface reaction, and mass transfer between the dispersed
phase and continuous phase are calculated.
Gasification or partial combustion of coal particles undergoes the following global processes
i. Drying of Coal (Evaporation)
ii. Removal of volatiles from coal (Devolatization)
The single volatile specie will be calculated on the basis of proximate and ultimate analysis of
Thar coal. Then appropriate Devolatization model will be used to calculate the rate of
devolatization.
iii. Partial Combustion of Char to produce initial CO
2
(Combustion)
iv. Conversion of remaining of Char and CO
2
with H
2
O in CO and H
2
(Gasification)
The reaction mechanism is simulated globally and contains 09 chemical species: C, CO, H
2
,
CH
4
, CO
2
, O
2
, H
2
O, N
2
and Volatiles.
The chemical reactions within the gasifier were simulated by solving the equations for conserved
quantities defining diffusion, convection, and each component specie reaction for their mixing
and transport calculations.
A reviewed data for finding rates of reactions is given as follows:
Table 2- Reactions considered in modeling with rate expressions and A, E constants.
Heterogeneous Reactions
Sr
.
No
Reactions
Heat of
Reactions
(MJ/K mol)
Rate Expression
A
E
(J/Kmol)
1 C + 0.5 O2 CO
- 110.5 [02]
-122.9 [07]
k= A exp (-E/T
p
) [01]
k = T(A+BT) [02]
8710 (m/s K )[01]
A= 0.067 m/s K
B=5.2610
-5
m/s K
2
17967 [01]
2 C + O2 CO2
n = 0.65 [04]
9.3510
4
(s
-1
)[03]
300 (kg m
-2
s
-1
Pa
-n
)
[04]
828000 [03]
1.3 10
8
[04]
3 C + CO2 2 CO
+172.0
[02,07]
k= A exp (-E/T
p
) [01]
k = A T
n
exp(-E/RT) {n=1} [02]
n = 0.6 [04]
4.40 (m/s K) [01]
3.410
7
(s
-1
)[03]
4.4 m/s K [02]
2224 (kg m
-2
s
-1
Pa
-n
)
[04]
1.6210
8
[01]
179500 [03]
1.6210
8
[02]
2.2 10
8
[04]
4 C + H2O CO + H2
+131.4
[02,07]
k= A exp (-E/T
p
) [01]
k = A T
n
exp(-E/RT) {n=1} [02]
n = 0.4 [04]
k=Ae
-E/RT
[C]
1
[H2O]
1
[05]
1.33 (m/s K) [01]
1.33 (m/s K) [02]
1.410
8
(s
-1
)[03]
42.5 (kg m
-2
s
-1
Pa
-n
)
[04]
3.610
12
[05]
1.4710
8
[01]
1.4710
8
[02]
179500 [03]
1.42 10
8
[04]
3.110
8
[05]
5 C + 2 H2 CH4
-87.4 [02] n = 1
0.12 m/s K [01]
1.62 (kg m
-2
s
-1
Pa
-n
)
[04]
17921 [01]
1.510
8
[04]
Homogeneous Reactions
6 CO + 0.5O2 CO2
-283.1
[02,07, 10]
k = A T
n
exp(-E/RT) {n=0} [02]
R=kCO[CO]
1.5
[O2]
0.25
[04]
2.2 10
12
[02]
3.16 10
12
[04]
2.2 10
12
[06]
1.67 10
8
[02]
1.67 10
8
[04]
1.67 10
8
[06]
7f
7b
CO + H2O H2 + CO2
H2 + CO2 CO + H2O
-41.0
[02,07,10]
k = A T
n
exp(-E/RT) {n=0} [02]
R=kf[CO][H2O] [04]
(f) 2.7510
10
[02]
(f) 2.75 10
9
[04]
(f) 8.36 10
7
[04]
(b) 6.2810
7
[04]
R=kr[CO2][H2] [04] (f) 2.7510
10
[06]
(b) 1.00 10
8
[04]
(b) 2.6510
-2
[06]
8.38 10
7
[06]
8.38 10
7
[06]
3.96 10
3
[06]
8f
8b
CH4 + H2O CO + 3H2
CO + 3H2 CH4 + H2O
-205.7
[02,07]
(f) 4.410
11
[06]
(b) 4.1210
-14
[06]
1.68 10
8
[06]
2.73 10
4
[06]
9 H2 + 0.5 O2 H2O -242 [07,10]
k=Ae
-E/RT
[H2]
1
[O2]
1
[05]
R=kH2[H2]
0.5
[O
2
]
2.25
[H
2
O]
-1
T
-1
[24]
2.5010
16
[04]
1 10
14
[05]
6.8 10
15
[06]
1.67 10
8
[04]
4.2 10
7
[05]
1.68 10
8
[06]
10 CH4 + 0.5O2 CO + 2H2
-35.7 [07,10]
3 10
8
[06] 1.26 10
8
[06]
11 C6H6+3O26CO+3H2
Eddy-dissipation only
12
CH
3.086
O
0.131

0.131 CO + 1.1083 H
2
+
0.1449 C
6
H
6
dmp/dt= Av exp(-E/RTp) (mp-
mpc) [24]
2.1 10
5
[04] 3.28 10
7
[04]
[09] The A and E are used in finding the rates of solid reactions as per formula k= A exp (-E/T
p
)
Table 3- THAR COAL ANALYSIS AND HEATING VALUE
PROXIMATE ANALYSIS
ULTIMATE ANALYSIS
Component Wt % Element Wt %
Moisture 43.24 C 33.84
Ash 5.18 H 7.03
Volatiles 26.50 O 39.85
Fixed Carbon 19.35 N 0.21
Sulfur 5.73 S 1.67
TOTAL 100
Moisture 10.57
Ash
6.83
TOTAL 100
ULTIMATE ANALYSIS OF THAR COAL (DRY AND ASH FREE)
Element Wt % Mol Wt Moles Mole %
C 40.97 12 5.77 50.5
H 8.51 1 4.08 35.7
O 48.24 16 1.24 10.9
N 0.25 14 0.16 1.4
S 2.02 32 0.17 1.5
Total 100 - 11.42 100
HEATING VALUE Heating Value (Btu/lb) 10,872 (25.27 MJ/lb) 5.57108e+7J/Kg
PROXIMATE ANALYSIS (Dry, Ash and Sulfur Free)
Component Wt
Wt%
Moisture 0
0
Ash 0
0
Volatiles 26.50
57.8
Fixed Carbon 19.35
42.2
Sulfur 0
Total 45.85
100
PROXIMATE ANALYSIS (Ash and Sulfur Free)
Component Wt
Wt%
Moisture 43.24 48.54
Ash 0 0
Volatiles 26.50 29.74
Fixed Carbon 19.35 21.72
Sulfur 0 0
Total 89.09 100
MATERIALS USED IN THE MODEL
C(s), CO, CO
2
, H
2
, N
2
, O
2
, H
2
O, mv-coal-vol andC
6
H
6
(Total 09 species)
General FLUID Material Properties (all species)
Property Method/function Unit Value
(Default)
Value
from
literature
Cp
Constant,
Piecewise-Linear,
Piecewise-Polynomial,
Polynomial
Kinetic Theory
J/Kg-K
Molecular Weight Constant Kg/Kg-mol
Standard State Enthalpy Constant J/Kg-mol
Standard State Entropy Constant J/Kg-mol -K
Reference Temperature Constant K
Combusting-particle Material Properties
Property Method/function Unit Value
(Default)
Value
from
literature
Density Constant Kg/m
3
Cp
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
J/Kg-K
Thermal Conductivity Constant W/m-K
Latent Heat Constant J/Kg
Thermophoretic
Coefficent
Talbot-diffusion-coeff
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
Kg-m
2
/s
2
Vaporization Temperature Constant
Piecewise-Linear
Piecewise-Polynomial
K
Polynomial
User Defined
Volatile Component
Fraction
Constant %
Binary Diffusivity
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
m
2
/s
Particle Emissivity
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
-
Particle Scattering Factor
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
-
Swelling Coefficient Constant -
Combustible Fraction Constant %
React. Heat Fraction
Absorbed by Solid
Constant %
Devolatization Model
Constant
Single-Rate
Two-Competing-Rates
CPD-Model
1/s
Combustion Model
CBK
Diffusion-Limited
Kinetics/Diffusion-
Limited
Intrinsic~Model
Multiple-Surface-
Reactions
Liquid-Droplet (H
2
O Liquid) Material Properties
Property Method/function Unit Value
(Default)
Value
from
literature
Density Constant Kg/m
3
Cp
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
J/Kg-K
Thermal Conductivity Constant W/m-K
Latent Heat Constant J/Kg
Thermophoretic
Coefficent
Talbot-diffusion-coeff
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
Kg-m
2
/s
2
Vaporization Temperature
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
K
Boiling Point
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
K
Volatile Component
Fraction
Constant %
Binary Diffusivity
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
m
2
/s
Saturation Vapor Pressure
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
Pascal
Particle Emissivity
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
-
Particle Scattering Factor
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
-
Heat of Pyrolysis Constant J/Kg
Mixture (mixture-template) Material Properties
Property Method/function Unit Value
(Default)
Value
from
literature
Mixture Species Names
Fixed
Selection
Reaction
Finite-Rate
Finite-rate/Eddy-
dissipation
Eddy-disspation
EDC
Fixed
Selection
Mechanism Reaction-mechs
Fixed
Selection
Density
Incompressible-ideal-
gas
Ideal Gas
Volume-weighted-
mixing-law
User-Defined-mixing-
law
User-Defined
Kg/m
3
Fixed
Selection
Cp
Mixing-Law
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
J/Kg-K 100 (constant)
Thermal Conductivity
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
Mass-weighted-
mixing-law
Ideal-Gas-mixing-law
User-Defined-mixing-
law
User-Defined
W/m-K 0.0454
Viscosity
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
Power-Law
Sutherland
Mass-weighted-
mixing-law
Ideal-Gas-mixing-law
User-Defined-mixing-
law
User-Defined
Kg/m-s 1.72e-05
Mass Diffusivity Constant-Dilute-Appx
Dilute-Appx
Multicomponent
Kinetic-Theory
m
2
/s Constant-
Dilute-Appx
2.88e-05
User-Defined
Absorption Coefficient
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
wsggm-Cell-Based
wsggm-Domain-Based
wsggm-User-Specified
User Defined
K
Constant
0.4
Scattering Coefficient
Constant
Piecewise-Linear
Piecewise-Polynomial
Polynomial
User Defined
1/m
Constant
0.3
Scattering Phase Function
Isotropic
Linear-Anisotropic
-
Isotropic
(Selected)
3- NUMERICAL STRATEGY
Softwares: FLUENT 14 for equation solution, GAMBIT 2.2 for Geometry Development
Case: 3D
Solver: Steady-state (pressure-based) and Implicit pressure-correction scheme
Algorithm: SIMPLE
Discretization: Second-order Upwind scheme for spatial convective terms
Discrete phase interaction with continuing phase: (Eulerian-Lagrangian)
Variable property values are calculated using polynomial equations for gases and piecewise
approximation for particles.
Residuals: Mass=10
-3
, Energy=10
-5
, Momentum & Turbulence Kinetic Energy=10
-4
.
4- BOUNDARY CONDITIONS
Thar coal is used, composition is given in Table 3.
Rate of Carbon/ Oxygen = Independent Quantity
The feed rate for Coal = Depending on the capacity of Gasifier in Kg/sec
Amount of Oxidant = Independent Quantity
Boundary conditions required for both phases are as follows:
Discrete Phase (Coal) Continuous Phase (Oxidant)
Flow = Depending on the Capacity(Kg/sec)
Temperature= ?
Size=?
Injection Streams and Points
Laws of Combustion
Wet/Dry Combustion
Number of continuous iterations/ discrete phase
iteration
Flow = Depending on the capacity
Temperature=?
Composition:
O2 = ?
N2 = ?
H
2
O =? (Steam)
CO
2
=? (Recycled CO
2
, optional)
Operating Condtions:
Pressure in Vessel: Pressurized/ Atmospheric Pressure
Gravitational Force (Yes/No)
Referrences
[09-01] Choi, Y. C., Li, X. Y., Park, T. J., Kim, J. H. and Lee, J. G. (2001). Numerical study on the
coal gasification characteristics in an entrained flow coal gasifier, Fuel. V. 80. pp. 2193-2201.
[02] Silaen, A. and Wang, T. (2010). Effect of turbulence and devolatilization models on coal
gasification simulation in an entrained-flow gasifier, International Journal of Heat and Mass Transfer.
V.53, pp. 20742091.
[03] Fletcher , D. F., Haynes, B. S. Christo, F. C. and Joseph, S.D. (2000). A CFD based combustion
model of an entrained flow biomass gasifier, Applied Mathematical Modelling. pp. 165-182.
[24] Wu, Y., Smith P. J., Zhang, J., Thornock, J. N., and Yue, G. (2010). Effects of Turbulent Mixing
and Controlling Mechanisms in an Entrained Flow Coal Gasifier, Energy Fuels, Vol. 24 (2), pp. 1170
1175.
[05] Gerun L., Paraschiv M., Vjeu, R., Bellettre, J., Tazerout, M., Gbel, B. and Henriksen, H. (2008).
Numerical investigation of the partial oxidation in a two-stage downdraft gasifier, Fuel. V.87, pp.
13831393.
[10-06] Watanabe, H. and Otaka, M. (2006). Numerical simulation of coal gasification in entrained
flow coal gasifier, Fuel. V.85. pp. 19351943.