Modelling coal gasification with CFD and

discrete phase method

S.-P. Shi*1, S. E. Zitney2, M. Shahnam1, M. Syamlal2 and W. A. Rogers2
In the present paper the authors describe a computational fluid dynamics model of a two-stage,
oxygen blown, entrained flow, coal slurry gasifier for use in advanced power plant simulations.
The discrete phase method is used to simulate the coal slurry flow. The physical and chemical
processing of coal slurry gasification is implemented by calculating the discrete phase trajectory
using a Lagrangian formulation. The particle tracking is coupled with specific physical processes,
in which the coal particles sequentially undergo moisture release, vaporisation, devolatilisation,
char oxidation and char gasification. Using specified plant boundary conditions, the gasification
model predicts a synthesis gas composition that is very close to the values calculated by a
restricted equilibrium reactor model tuned to represent typical experimental data. The char
conversions are 100 and 86% for the first stage and second stage respectively.
Keywords: CFD, DPM, Coal gasification, Chemical reaction, Kinetics

Introduction (CO)/hydrogen (H2) rich synthesis gas that is sent to

Because of deregulation, rapidly changing market
demands, fluctuations in natural gas prices and
increased environmental concerns, gasification will
become the centrepiece of tomorrow’s advanced power
plants. Large improvements in the efficiency, reliability
and feedstock flexibility of gasification systems are
necessary for the success of gasification based power
plants. To address these challenges, the US Department
of Energy (DOE) is sponsoring a broad spectrum of
gasification research and demonstration projects. For
example, the DOE’s $1 billion, 10-year, FutureGen
project is aimed at creating the world’s first coal fired,
gasification based, near zero emissions electricity and
hydrogen production power plant.1
Gasifiers involve complex physical and chemical
phenomena including fluid flow, heat and mass transfer
and chemical reactions. Combined with data from
existing pilot and commercial scale gasifiers, computa-
tional fluid dynamics (CFD) models offer a powerful
method for understanding and improving gasification
systems. Over the past decade, CFD modelling has played
an important role in optimising the performance of the
current fleet of pulverised coal fired electric utility boilers;
e.g. Ref. 2. Likewise, CFD modelling can provide in-
sights into the flow field within the gasifier, which can be
used to enhance its design, analysis and operation.
Coal gasification takes place when coal reacts with
an oxidising agent such as air, oxygen, steam, or
carbon dioxide (CO2) to form a carbon monoxide
1
Fluent, Inc., 3647 Collins Ferry Road, Suite A, Morgantown, WV 26505,
USA
2
US Department of Energy, National Energy Technology Laboratory, 3610
Collins Ferry Road, Morgantown, WV 26507, USA
*Corresponding author, email ssp@fluent.com
downstream plant sections such as gas cleaning and CO2
separation before entering gas turbines, or fuel cells for
power production. Developments in coal gasification
have been reviewed by Vamvuka3 and recently by Niksa
et al.4,5
Owing to the simplicity of the geometry, lower
pollutant generation and wide fuel compatibility, the
entrained flow gasification technique is very attractive
and will be the focus of the present paper. The entrained
flow gasifier considered here is modelled using the
commercial finite volume CFD software, Fluent.6
Coal gasification modelling
The coal gasification model used in the present study
evolved from earlier models developed for fixed bed
gasifiers7 and dilute8 and dense9–11 transport gasifiers.
Coal contains four pseudocomponents: ash, moisture,
volatile matter and fixed carbon. Ash does not take part
in any reaction. Moisture is released in the initial stage
reaction of drying. Volatile matter in the coal produces
several gas phase species through devolatilisation. Fixed
carbon takes part in combustion and gasification
reactions.
In entrained flow gasification, the coal particles mainly
follows the gas flow and the gasifier is typically in a dilute
flow regime, where the volume occupied by the particles
and the particle–particle interactions are negligible. A
criterion often used in CFD for dilute flow is that the
particle volume fraction is ,10%. In this case, a discrete
phase method (DPM) can be applied to model the particle
flow. Also the ratio of the mass flow rate of solids to that
of the gas is less than or equal to one, which is required for
ensuring the stability of DPM calculations.8
Using DPM, the particle trajectories, along with mass
and energy transfer to/from the particles, are computed

ß 2006 Energy Institute

Published by Maney on behalf of the Institute
Received 27 October 2005; accepted 26 June 2006
DOI 10.1179/174602206X148865 Journal of the Energy Institute 2006 VOL 79 NO 4 217
Shi et al. Modelling coal gasification with CFD and DPM
with a Lagrangian formulation. The coupling between
the continuous phase (gas) and the discrete phase
(particle) is solved by tracking the exchange of mass,
momentum and energy.
In the following subsections, the detailed physical and
chemical processes of the coal slurry and the continuous
gas phase will be described.
Coal slurry
In the present study, the authors are using coal slurry as
the feeding fuel. The coal slurry is modelled as two
separate particle types: water droplets and coal particles.
This assumption is reasonable because the water
evaporates quickly after the slurry enters the gasifier.
The slag in the slurry is ignored. Water droplets and coal
particles undergo different chemical and physical
processes in the reactor.
Water droplets
The water droplet processes include injection and mass/
heat transfer.
Droplet injection
The droplets are injected in the gasifier through the
carrying gas with a Rosin-Rammler particle diameter
distribution
Yd ~e{(d=d) n
where d is the mean diameter and n is the spread
parameter. To solve for the mean diameter and spread
parameter, the particle size data need to be fitted to the
Rosin-Rammler exponential equation. Yd is the mass
fraction of particles with diameter .d.
Mass/heat transfer
The mass/heat transfer process for a water droplet is
modelled with standard laws that are widely used and
can be found in most heat and mass transfer literatures,
e.g. Ref. 6. The water droplets go through the inert
heating, vaporising, boiling and inert heating (for
vapour) until they reach the outlet. Heat and mass
transfer take place during vaporisation and boiling
stages while only heat transfer is involved in the inert
heating process.
Coal particles
The coal particle processes include injection, inert
heating, moisture release, devolatilisation, combustion
and gasification and heating or cooling.
Coal particle injection
Like the water droplets, the coal particles are injected in
the gasifier through the carrying gas with a particle
diameter distribution of Rosin-Rammler.6
Inert heating
The coal particles are heated up until the vaporisation/
devolatilisation temperature is reached. There is no mass
transfer or chemical reaction during this stage.
Moisture release
When the coal particles reach a certain temperature, for
example, the vaporisation temperature, moisture is
released. Accordingly, the moisture behaves as source
for the gas phase and is added to the gas continuity
equation and species (H2O) transport equation. Mean-
while, energy is taken out from the gas phase to supply
the latent heat of vaporisation. The reaction rate for the
218 Journal of the Energy Institute 2006 VOL 79 NO
moisture release is calculated using an Arrhenius rate
equation
k~A1 e{(E=RT) (2)
The kinetic constants A1 and E have the values
suggested by Syamlal and Bissett.7
Devolatilisation
The stoichiometry is determined from a phenomenolo-
gical model that predicts the yields of some major gas
components and preserves a strict elemental balance.
The phenomenological model is based on data from
certain lab scale experiments that characterise the coal.7
The main species included in the devolatilisation model
are CH4, CO2, CO, O2, H2, H2S, N2 and H2O. The
devolatilisation rate is determined from the two compet-
ing rates Kobayashi model.12
Char combustion and gasification
This stage takes place after the volatiles have been
released and until all the char is consumed or the particle
flows out of the reactor. The chemical reactions include
char combustion (oxidation) and char gasification (with
water and steam). The details of these reactions are
described in the following subsections. The reaction rate
(1) is modelled as a kinetics/diffusion controlled process and
is written as13
1
rate~ 1 1 1 1
(Pi {P i ) (3)
kdiff z kr Y 2 z (
kash Y {1)
where kdiff is the gas film diffusion coefficient, kr is the
chemical reaction constant, kash is the ash diffusion
constant, Y is the char conversion factor and Pi2P*i is
the effective partial pressure of the ith component taking
into account the reverse reaction effect.
Char combustion
The shrinking core model by Wen and Chaung13 is
applied to model the char combustion
CzxO2 ?(2{2x)COz(2x{1)CO2 (4)
where x 5 (2za)/(2az2) and a is CO/CO2 ratio that is
computed in the model. Equation (3) is used to calculate
the reaction rate and the empirical formulations for
computing kdiff, kr, kash and Y in the equation can be
found in Refs. 13 and 14. They are functions of flow
temperature, pressure and particle size, etc.
Char steam gasification
The reaction of carbon with steam is
CzH2 O?COzH2 (5)
Similar to the char combustion, empirical formulations
are used to compute kdiff, kr, kash and in equation (3)
and can be found in Refs. 13 and 14.
Char CO2 gasification
The reaction of carbon with carbon dioxide is
CzCO2 ?2CO (6)
Equation (3) is used to calculate the reaction rate
and the empirical formulations for computing kdiff,
kr, kash and in equation (3) can be found in Refs. 13
and 14.
4
 Shi et al. Modelling coal gasification with CFD and DPM

2 A two-stage entrained flow gasifier

The mass transfer from the discrete phase to the

continuous phase is computed by examining the change
in mass of a particle as it passes through each control
volume. This mass exchange appears as a source of mass
in the continuous phase continuity equation and as a
1 Heat, mass and momentum transfer between discrete
source of one or more chemical species. The heat transfer
and continue phase
from the discrete phase to the continuous phase is
computed by examining the change in the internal energy
Gas phase reactions of a particle as it passes through each control volume.
Global reactions are used to describe the gas phase che- This heat exchange appears as a source (or sink) of energy
mistry. The reaction paths taken into account are the in the continuous phase energy balance. The continuous
following phase and discrete phase equations are calculated
alternately until a converged coupled solution is achieved.
CH4 z2O2 ?CO2 z2H2 O (7)

COz1=2O2 ?CO2 (8)

Validation and results
The two-stage, up flow gasifier considered here consists
COzH2 O?CO2 zH2 (9) of a horizontal first stage and a vertical second stage
(Fig. 2). Coal slurry and oxygen are injected into the two
side inlets of the first stage. The first stage is mainly a
CO2 zH2 ?COzH2 O (10)
coal combustor and provides hot gases through the
The interaction between chemistry and turbulence is connection to the second stage in which only coal slurry
modelled by using a finite rate/eddy dissipation model in is injected. Most of the coal gasification process occurs
which the reaction rate is defined by taking the in the second stage.
minimum of the chemical reaction rate and the turbulent The total coal slurry mass flux is 39.7 kg s21, which
mixing rate;15 that is consists of 30% water and 70% coal. The second stage is

 fed with 22% of the slurry. The remaining 78% is evenly
R~ min Rch ,Rmix k,e,XR ,Xp (11) divided between the left and right hand inlets on the first
where Rch is the chemical reaction rate, Rmix is the stage. The oxygen mass flux is 22.9 kg s21 with 50%
turbulent mixing rate, k is turbulent kinetic energy, e is going to each first stage inlet. Assuming that the water in
the dissipation rate, XR is the reactant mole concentra- the slurry evaporates quickly, the ratio of solids to gas
tion and XP is the product mole concentration. mass flow rate is 0.8. Illinois #6 coal is used in the
feed. The proximate and ultimate analyses are listed in
Radiative heat transfer model Table 1.
The discrete ordinates radiation model16 is used. The The total volume of the gasifier is 45.5 m3. From the
discrete ordinates model spans the entire range of optical calculations the particle volume fraction is estimated to
thickness and is applied to problems ranging from be y4% and the average particle residence time is
surface to surface radiation to participating radiation in estimate to be 10 s. The operating pressure is 2.8 MPa.
combustion. The oxygen and coal slurry are fed into the gasifier at
temperatures of 450 and 280.8 K respectively.
Coupling between discrete phase and The geometry shown in Fig. 2 is meshed with 12 256
continuous phase hexahedral computational cells. This is a prototype
The impact of coal particles on the continuous phase is
computed by adding an appropriate source term to the Table 1 Coal properties, %
conservation equations (Fig. 1).
Proximate analysis Ultimate analysis
The particle trajectory is calculated by using a
Lagrangian formulation. The dispersion of particles Fixed carbon 44.19 Carbon 63.75
due to turbulence in the fluid phase is predicted using the Volatile 34.99 Hydrogen 4.50
stochastic tracking model in which random velocity Ash 9.70 Nitrogen 1.25
fluctuations based on turbulence intensity and eddy Moisture 11.12 Chlorine 0.29
lifetime are added on top of the particle instantaneous Sulphur 2.51
Oxygen 6.88
velocities.

Journal of the Energy Institute 2006 VOL 79 NO 4 219

Shi et al. Modelling coal gasification with CFD and DPM

4 Species contours at centre plane

gasification. The char conversion is 100% for the first

3 Temperature contours at centre plane
gasifier design which is not intended to represent any
existing gasifier designs, commercial or otherwise.
A ‘surface injection’ model was used for all three
inlets. In this model, coal particles or water droplets with
different diameters were injected from each cell on an
inlet. Using ‘stochastic model’ to account for the
influence of turbulent dispersion on the particles, a
number of tries were performed for each injector. In this
simulation, a total of 4030 particles were tracked. This
number is sufficient because no significant changes were
seen when more particles were tracked. A reflecting wall
boundary condition was used for particles hitting the
gasifier wall. Any particle reaching the outlet or the
bottom (slag pool) of the gasifier were treated as
escaping particles.
A temperature of 2500 K was patched in the gasifier
to initialise the combustion reaction. Calculations using
DPM were performed at every fiftieth iteration of the
fluid phase calculation. A length scale of 0.01 m was
used to control the integration of the equations of
motion for the particle; i.e. the integration time step is
adjusted such that the particle is allowed to move only
0.01 m during each time step. A typical run took 50 000
gas phase iterations for convergence, which was judged
by the criteria that the residuals are less than the
specified values and the DPM mass and energy are
balanced.
The temperature contours for the entrained flow
gasifier are provided in Fig. 3. The hot gas generated
from combustion of the volatiles in the first stage
provides the necessary energy for the second stage coal
Table 2 Species mole fraction at gasifier exit
CFD Aspen Plus
CO 0.392 0.378
H2 0.237 0.226
CO2 0.103 0.090
CH4 0.015 0.019
H2S 0.007 0.007
AR 0.008 0.008
N2 0.008 0.008
H2O 0.230 0.264
stage (based on the coal injected in the first stage) and
86% for the second stage. Such results are typical for a
large scale coal gasifier.
In Fig. 4 the mole fraction contours of some major
chemical species are presented. The light colour repre-
sents the highest level while the dark represents the
lowest level. The mole fractions of the species at the
outlet are shown in Table 2. The CFD results are in
good agreement with the results from an Aspen PlusH
restricted equilibrium reactor simulation. This compar-
ison is performed to check the global correctness of
CFD results since no experimental data are available for
the simulation conditions reported here and the Aspen
Plus model used was tuned to represent typical experi-
mental data.
Conclusions
In the present paper, the authors describe a CFD model
using DPM for coal gasification. The details of the
underlying chemistry, physics and numerical approach
are discussed. The authors applied the CFD model to a
two-stage, upright, coal slurry gasifier and present some
key results including the synthesis gas composition.
The high fidelity CFD gasifier model was recently
coupled with an Aspen Plus process simulation of a
FutureGen power plant.17 Process simulations are used
to perform overall material and energy balances on the
tightly integrated power plant flowsheet. The coupled
CFD and process simulations ensure that the analysis of
the coal gasifier using CFD is not conducted in isolation
but within the context of the whole power plant system,
so that a system wide improvement can be achieved, not
a local one at the expense of another part of the power
plant system.
Acknowledgements
The authors would like to acknowledge the financial
support of the US Department of Energy, Fossil Energy
Advanced Research Program. The authors also grate-
fully acknowledge the help of Dr Dinesh Gera of Fluent
Incorporated (now at General Electric Aircraft Engines)
and Dr Walter Shelton of EG&G for valuable discus-
sions on gasification modelling.
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