Fuel 81 (2002) 16871702

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Modelling and simulation of coal gasication process in uidised bed q

F. Chejne*, J.P. Hernandez
Energy and Thermodynamics Institute, Universidad Ponticia Bolivariana, Circular 1#73-34 Medellin, AA 56006, Colombia
Received 5 September 2001; revised 14 January 2002; accepted 23 January 2002; available online 22 February 2002

Abstract
A one-dimensional steady state mathematical model and a numerical algorithm have been developed to simulate the coal gasication
process in uidised bed. The model incorporates two phases, the solid and the gas. The gaseous phase participates in the emulsion (with the
solid phase) and forms the bubble. The solid phase is composed of carbonaceous material, limestone and/or inert bed material. The model can
predict temperature, converted fraction, and particle size distribution for the solid phase. For the gaseous phase, in both emulsion and bubble,
it can predict proles of temperature, gas composition, velocities, and other uid-dynamic parameters. In the feed zone, a Gaussian
distribution for the solid particle size is considered. This distribution changes due to attrition, elutriation, consumption and drag inside
the reactor. A system of 29 differential and 10 non-linear equations, derived from the mass, energy and momentum balances for each phase, at
any point along the bed height, are solved by the Gear and Adams Method. Experimental data from the Universidad de Antioquia and
Universidad Nacional-Medellin have been used to validate the model. Finally, the model can be used to optimise the gasication process by
varying several parameters, such as excess of air, particle size distribution, coal type, and geometry of the reactor. q 2002 Published by
Elsevier Science Ltd.
Keywords: Gasication; Mathematical model; Fluidised beds

1. Introduction
Coal has been used as one of the most important energy
sources in Colombian industry over the years. Nearly 80%
of all industries use coal; textile, food, beer, and steel industries are the most relevant for the coal market in Colombia.
Some coal elds are situated near the main industrial cities,
thus coal has a low price compared to other fuels. Although
the sulphur and moisture percent in Colombian coal are
relatively low, coal combustion can be a more critical
process, from an environmental point of view, than other
fuels or processes. Thus, Colombian government and
universities are interested in developing technology to
increase the use of coal in the country in a clean and efcient
way.
Gasication technology is being developed to provide
environmentally clean and efcient power generation from
fuels such as coal, biomass and oil residues. Modelling and
simulation tools are increasingly popular with plant
operators and contractors to assist with design, analysis
and optimisation of gasication and combustion processes.
The application of mathematical modelling in coal gasica* Corresponding author. Tel.: 1574-412-5246; fax: 1574-411-1207.
E-mail address: fchejne@janua.upb.edu.co (F. Chejne).
q
Published rst on the web via Fuelrst.comhttp://www.fuelrst.com
0016-2361/02/$ - see front matter q 2002 Published by Elsevier Science Ltd.
PII: S 0016-236 1(02)00036-4

tion is fairly new compared to that in coal combustion

processes.
Moreea-Taha [1] described how mathematical modelling
can help in understanding the combustion and gasication
processes, and the use of modelling as a predictive tool, such
as in pollutant emission prediction. He used onedimensional and three-dimensional uid dynamics models
with some assumptions, such as simplied chemical reactions. de Souza-Santos [24] developed a comprehensive
mathematical model and computer program, to use as a
tool for engineering design and operation optimisation, by
predicting the behaviour of a real unit during steady-state
operation. Chejne et al. [5] developed a comprehensive
mathematical model to predict the behaviour of coal
combustion and gasication on stacks in non-stationary
operation. Skala and Kuzmanovic [6] presented a paper
with information about heterogeneous gassolid reactions
and a mathematical model of the coal gasication reaction.
The model by de Souza-Santos [24] is regarded as
complete and it includes the conservation equations for
the emulsion phase and bubbles, empirical equations for
hydrodynamics, and it also includes a through mass balance
which considers that both drying and volatilisation are not
instantaneous. This latter aspect is not included in our
present work because we have realised, based on experimental results, that both drying and volatilisation take

1688

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

Nomenclature
a
aj
A
Adens;p
Att;i
Arr;i
Bp
bj;m
cj;m
C
Cp
dj;m
D
Dij
Dj;M
ej;m
f
fsvol
F
g
h
hm
H
Hy
DHf0
K
L
Mi
Mrem
MT
MMi
n
Nu
nrgg
nrgs
O
Pr
Q
Rp
RT
RmT
rgg;i
rgs;i
Re
S

specic area
uid-dynamic constants values
area
constants for the solidgas reaction rate (p 1, 2)
attrition fraction for i-level
drag fraction for i-level
devolatilisation kinetic coefcient (p 1,,13)
viscosity constants of the jth component
conductivity constants of the jth component
carbon fraction
specic heat
binary diffusion coefcient constants of the jth
component
diameter
binary diffusion coefcient between the ith and
jth component
diffusion coefcient of the jth component in the
mixture
specic heat constants of the jth component
remaining solid fraction in the bed
volumetric solid fraction
ow rate
gravity acceleration
convection heat transfer coefcient
convection mass transfer coefcient
enthalpy
hydrogen fraction
formation enthalpy
kinetic coefcient
height of the reactor
mass of i-level
mass of solids in bed
kinetic constant for the solidgas reaction rate
molecular mass
total number of level in the particle size distribution
Nusselt number
total number of gasgas reactions
total number of gassolid reactions
oxygen fraction
Prandt number
heat ux
reaction rate for the p-reaction (p 1,,10)
total heat resistance
total mass resistance
gasgas reaction rate for each specie i
gassolid reaction rate for each specie i
Reynolds number
sulphur fraction

Shj
T
tw
u
V
Wi
x
y

Sherwood number for the jth component

temperature
reactor wall thickness
velocity
volume
mass fraction of i-level
molar fraction
mass fraction

Greek letters
a
combustion kinetic coefcient
b
combustion kinetic coefcient
1
porosity
G
solid friability coefcient
l
conductivity
m
viscosity
r
density
r app
coal apparent density
r real
coal real density
n i;gg
stoichiometric coefcient of each specie i in the
gasgas reactions
ni;gs
stoichiometric coefcient of each specie i in the
gassolid reactions
Subscripts
arf
inert material
ave
average between diameters
b
bubble
cal
limestone
e
emulsion
feed
conditions at the feeding point
g
gaseous phase
ge
gas in emulsion
inf
relative to the inferior level
in
conditions inside the reactor
i
CO2, CO, O2, N2, H2O, H2, CH4, SO2, NOX, C2H6,
H2S, NH3 in emulsion
k
CO2, CO, O2, N2, H2O, H2, CH4, SO2, NOX,
C2H6, H2S, NH3 in bubble
M
average value
mc
carbonaceous material
mf
minimum uidisation conditions
or
relative to the holes on the plate
out
conditions out the reactor
p
relative to the solid particles
pl
relative to the plate
r
reactor
s
solid
sup
relative to the superior level
t
terminal conditions
w
reactor wall

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

place very quickly when the gasication or combustion

occurs in a uidised bed. Therefore we decided to consider
both processes as instantaneous and to include the species
released [7] as a mass source term in the mass conservation
equations.
Ross et al. [8] investigated the time required for devolatilisation of large coal particle in a uidised-bed operating at
750, 850, and 950 8C and in gas environments simulating
pyrolysis, combustion, and gasication conditions. From
this work, we can see that the particle less than 6 mm
need less than 10 s. Our experiments in pilot plant were
performed with particles of average diameter of about
1 mm, so we expect even shorter volatilisation times.
These works and other more recent ones such as the work
by Ciesielcyk and Gawdzik [9], Guo and Chan [10], and
Chen et al. [11] use the classical equations of continuity and
energy in a way similar to that one described in the present
work. The great majority of coal gasication models in
uidised beds use empirical correlations to describe the
uid dynamics inside the reactor, thus they avoid the solution of the momentum equations as it is proposed in this
paper.
Darton et al. [12] described the phenomenon related with
bubbles growth due to coalescence in uidised bed by using
a simple theory which gives an empirical equation for the
bubble diameter. Coronella et al. [13] have studied the slugging of uidised beds by using a new method based on
detecting pressure drop uctuations.
We have tested several of these aforementioned empirical
equations in order to avoid the solution of the momentum
equation and to know the behaviour of the gasication
process.
Our main contribution to the prediction of coal gasication in uidised beds is to develop an original proposal
which includes the evolution of particles distribution inside
the reactor starting from an initial Gaussian distribution of
the ow of coal fed into the equipment. Another important
contribution made in the present work is to use the nonlinear conservation equations in compact form which have
allowed us to obtain an efcient numerical solution with fast
convergence and minimisation of the numerical error.
In our algorithm for the numerical solution we have used
the subroutine DIVPAG from the IMSL ver. 3.0 to evaluate
the transport coefcients such as the diffusivity of species in
the mixture, the thermal conductivity of gases, and the viscosity of gases as a function of temperature. These calculations were performed for each of the chemical species and
also for the mixture which has led to numerical predictions
that agree very well with experimental results as can be seen
in gures presented in the paper.
Adanez [14] developed a model considering the hydrodynamic behaviour of a turbulent circulating uidised bed,
the kinetics of coal combustion and sulphur retained in the
riser. They have also used empirical equations to include the
hydrodynamics of a turbulent bed just as we had done in this
paper.

1689

Adanez et al. [14] made a population balance of each

family of char particles in order to perform the carbon
mass balances in a bed with shrinking particles. In the
present work, a distribution function (Fig. 3) which changed
during the process due to several mechanisms such as attrition, elutration, drag, and chemical reaction processes was
taken, thus achieving a better approach for modelling and
understanding the actual combustion phenomena.
Huilin et al. [15] developed a steady state model for a coal
red circulating uidised bed boiler which included the
hydrodynamics, heat transfer and combustion and analysed
both the dense zone and the dilute region in the furnace.
They also used empirical equations for the hydrodynamics
in the uidised bed and a model of one uid without taking
into account the possible variation of gas temperature inside
the furnace.
Kim et al. [16] proposed a mathematical model to predict
gasication in an internally circulating uidised bed reactor
with draught tube, based on hydrodynamics, reaction
kinetics and empirical correlations for pyrolysis. They
were not able to predict neither the temperature proles
nor the gas concentration inside the bed, nevertheless their
results and predictions were reasonably accurate.
The main characteristics and advantages of the coal gasication model (MGC) described in this paper are:
1. One-dimensional and steady-state.
2. It includes two uids; emulsion and bubble; and two
phases; gas and solid.
3. The emulsion is formed by gas and solids.
4. The bubble is considered free of solid particles, therefore it is formed only by gas.
5. The solid is considered isothermal and the consumption
uniform through the bed height.
6. The mass and heat transfer between solid and gas in the
emulsion, are considered. This is also true for the mass
and heat transfer between the emulsion gas and the
bubble (mass or heat transfer between solid and bubble
are NOT considered).
7. Attrition, elutriation and drag are included for solid
phase.
8. Reaction models are used for homogeneous (gasgas)
and heterogeneous (gassolid) chemical reactions.
9. Devolatilisation and drying are considered instantaneous in the feed zone.
10. The gasication process can be achieved with stream
(H2O) or with carbon dioxide (CO2).
11. A partial differential equation for mass and heat transfer, for each component in the gas and solid phases, is
derived and solved.
12. Experimental correlations for the uid-dynamic parameters are used.
13. Chemical reactions, convection and diffusion are
included in the differential equations for the gas and
solid phases. The energy equations for both phases are
coupled by convection phenomena on the surface of the

1690

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

Fig. 3. Phases, uids and exchanges in the MGC.

Fig. 1. Schematic diagram of the reactor.

particles. Inside each equation, the mass and heat transfer coefcients are also calculated.

2. Mathematical model
The proposed model is applied to solid particles
submerged in a uidiser gas. The solids (coal, limestone,
inert material) enter into the reactor at the feed point; the
type of coal, initial particle size distribution and composition of solids; i.e. coal, limestone and sand percentages; are
given at this point. The gas (air, stream, carbon dioxide)
enters through the bottom of the reactor, its inlet composition and temperature must be specied (Fig. 1).
At the feeding point a Gaussian distribution is assumed
for the solid material; for each element an average diameter
is calculated. Inside the reactor, the shape of the distribution

is conserved but the average diameter changes due to attrition, elutriation, consumption, and drag. Attrition only
affects the size of the particles, on the other hand, elutriation, consumption and drag also affect the total mass of the
element (Fig. 2).
The bubble is considered a uid, that increases the energy
and mass transfer inside the reactor. The bubble helps the
solids homogenisation and its presence increases the process
efciency and performance. The bridge between the solid
and bubble is the gas in the emulsion, because it exchanges
mass and energy with both solids and bubble; while these
only exchange mass and energy with the gas in the emulsion
(Fig. 3).
A system of several chemical reactions for the solid and
gaseous phase were included. The drying, devolatisation
and limestone reactions are considered as instantaneous
phenomena at the feeding point. The solid phase is considered independent of the axial co-ordinate. As a consequence, temperature, consumption fraction and composition
are constant in the reactor. The gaseous phase changes at
any point along the bed height. This consideration allows
the mass and energy equations to be derived.
The mass and heat transfer coefcients are calculated
using experimental correlations from several references.
Specic heat, conductivity, viscosity and binary diffusion

Fig. 2. Schematic view of the particle size distribution.

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

1691

Table 1
Equations for the physical properties
Equation
hm;k 2

Unit
umf
12
1 3=2
Db
Db

Dk;M 1mf ub
p

1=2

1s

!1=2

Reference

21

[24]

[24]

W m 22 K 21

[20]

W m 22 K 21

[24]

 2=3
Re
Nu 0:4
Pr1=3
1

[24]

lnmj bj;0 1 bj;1 lnTg 1 bj;2 lnTg 2 1 bj;3 lnTg 3

N s m 22

Shj 21mf 1

4Dp 1mf ub
pDj;M

hgb



umf rge Cpg;M
lg;M 1mf ub rge Cpg;M 1=2
12
3
Db

hgs

Nulg;M
Dp

lnlj cj;0 1 cj;1 lnTg 1 cj;2 lnTg 1 cj;3 lnTg

Wm
3

lnDij dij;0 1 dij;1 lnTg 1 dij;2 lnTg 1 dij;3 lnTg

2

Cpj ej;0 1 ej;1 Tg 1 ej;2 Tg 1 ej;3 Tg 1 ej;4 Tg

mg;M

12
X
i1

11

mi
X xk
ki

lg;M

12
X
i1

11

X
ki

xi

21

J kg

21

m s

Nsm

[17,31]

21

[17,31]
[17,31]

21

[32]

22

[17,31]

F ik

li
xk 1:065F ik

1 2 wi
DM
i X xk
ki

21

W m 21 K 21

[17,31]

m 2 s 21

[17,31]

[17,31]

Dik



 1=2 
 !2
1
M 1=2
mi
Mi 1=4
F ik p 1 1 i
11
Mk
mk
Mk
2 2

coefcients, for each component in the gas phase are calculated as a function of temperature at each point, and the
mixture's properties are then calculated. Table 1 summarises
the most important coefcients of the MGC model.

where the reaction rate for each species i due to gasgas and
gassolid reactions (Table 2) can be expressed like,
nrgg

rgg;i

2.1. Basic equations

The mass balance for the gas phase in the emulsion
requires that the variation of each component along the
axial direction is equivalent to the generation (or consumption) from the heterogeneous and homogeneous reaction
and the exchange by convection with the bubble,
drge uge yi
dVg
dA
dA
rgg;i
1 hm;i ye;i 2 yb;i rg b 1 rgs;i s
dz
dz
dz
dz
1

rgs;i

gg1
nrgs
X
gs1

rgg;i ni;gg MMi

rgs;i ni;gs MMi

For the gas in the bubble, the variation in the composition is

due to the generation (or consumption) from the homogeneous reaction and by the exchange through convection with
the gas in the emulsion,
drb ub yk
dV
dA
rgg;k b 2 hm;k ye;i 2 yb;k rg b
dz
dz
dz

1692

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

Table 2
Chemical reactions
Reaction

Type

Chemical reaction

Reference

1
2

Solidgas
Solidgas

[24]
MGC model

Solidgas

4
5
6
7
8
9
10

Solidgas
Gasgas
Gasgas
Gasgas
Gasgas
Gasgas
Gasgas

C 1 aO2 ! 2b 2 1CO2 1 2 2 2bCO

C 1 H2 O ! CO 1 H2
C 1 CO2 ! 2CO
Volatile ! B1 CO2 1 B2 CO 1 B3 O2 1 B4 N2 1 B5 H2 O 1 B6 H2 1 B7 CH4 1 B8 SO2 1
B9 NO 1 B10 C2 H6 1 B11 H2 S 1 B12 NH3 1 B13 Tar
Carbonaceous material ! C 1 H2 O
CO 1 H2 O $ CO2 1 H2 O
2CO 1 O2 ! 2CO2
2H2 1 O2 ! 2H2 O
CH4 1 2O2 ! CO2 1 2H2 O
2C2 H6 1 7O2 ! 4CO2 1 6H2 O
4NH3 1 5O2 ! 4NO 1 6H2 O

Due to the homogeneity and isothermal conditions for the

solid phase (coal, limestone and/or inert material), the mass
balance is global and is integrated over the volume of the
reactor. For the coal, the difference between the inlet and
outlet ow is equivalent to the oxygen and gasication reactions in the reactor,
Fmc;out 2 Fmc;in

ZL
0

i
Vol
rsg;mc
1 2 1Ar fmc
dz

The mass balance for the limestone requires that the rate of
generation (or consumption) due to sulphur reactions is
equivalent to the differences between the inlet and outlet
ow,
Fcal;out 2 Fcal;in

ZL
0

i
Vol
rsg;cal
1 2 1Ar fcal
dz

Finally, the inlet and outlet ow for the inert material are
equal,
Farf;out 2 Farf;in 0

For the gaseous phase; in both emulsion and bubble; the

differential energy balance considers that the change in
enthalpy along the axial direction is equivalent to the
exchange by convection with the solid phase, with the
other uid (either emulsion or bubble) and the energy losses
through the reactor wall. In consequence, the energy balance
for the gas in emulsion is
drge uge Hge
dA
dA
hgb Tb 2 Tge b 1 hgs Ts 2 Tge s
dz
dz
dz
1

Tge 2 Tout
RT

(8)

where the equivalent resistance for heat transfer includes

convection inside and outside the reactor and the conduction

[24]
[24]
[24]
[24]
[24]
[24]
[24]
[24]

through the reactor wall,

RT

1
lnDr 1 tw =Dr
1
pDzNuin lg;M
2pDzlw
1
pDzDr 1 tw hout

For the gas in the bubble the balance is

drb ub Hb
dA
2hgb Tb 2 Tge b
dz
dz

10

The enthalpy in Eqs. (8) and (10) consider changes in

temperature and consumption (or generation) due to the
chemical reactions [17] from the mass balance represented
by the formation enthalpy of each component,
Hj

X
m


 X
0
ym DHf;m
1 Cp;m Tj
ym Hm

11

where j represents the gas in emulsion or bubble, and m

represents the ith or kth component of the specic uid.
Expanding the left hand side of Eqs. (8) and (10) and by
substitution of the enthalpy denition (Eq. (11)) in the
resulting expression, we obtain the reaction energy term.
See appendix 1 for details. v.g. The energy generated due
to chemical reactions is appreciated by taking the derivative
of Eq. (8),

drge uge Hge

dx

X
i

Hi

d rge uge

dx

!
yi Hi

drge uge yi X
dH
1
rge uge yi i
dx
dx
i

12

By using mass balance equation (e.g. Eq. (1)), enthalpy

equation (Eq. (11)) and by introducing in the latter

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

equations we obtain,
drge uge Hge
dx

X 
dVg
dAb
dAs

1 hm;i ye;i 2 yb;i rg

1 rgs;i
Hi rgg;i
dz
dz
dz
i
1

X
i

rge uge yi

dH
dx

(13)

also,
drge uge Hge
dx

X 
dVg
dA
dA

1 hm;i ye;i 2 yb;i rg b 1 rgs;i s

Hi rgg;i
dz
dz
dz
i
1

X
i

rge uge yi

dCpi T
dx

(14)

In this way we have proved that the heat of reaction is

included in our model. A similar approach can be made
for Eq. (10).
The global energy balance for the solid phase considers
the inlet and outlet ow plus the total of the chemical reactions inside the reactor,
ZL

FHmc;out 2 FHmc;in
Qsg dz Ar fmc
15
0

where the inlet enthalpy of the carbonaceous material is a

function of the coal's chemical characterisation [18,19],




O
Hmc;in 80:8C 1 344 Hy 2
1 22:2S 4186:8
8
16

different sources. The most important parameters in the

uidisation process are the velocities and diameters of the
different phases and uids.
In order to maintain a uidised bed, the conditions of
minimum uidisation must be satised. This means that
the drag force, from the uid in motion, has to overwhelm
the weight of the solid particles. In this way, levitation of the
solids is achieved. The minimum gas velocity for uidisation is dened when drag force and weight of the solid
particles are equivalent. This is the limit between a xed
and the uidised bed. To nd this velocity, the minimum
uidisation Reynolds number has to be calculated. Here in
the MGC model the Wen and Yun [4] correlation is used,

 10:5
0
a2 D3p rg grmc 2 rg
A 2a1
19
Remf @a21 1
m2g
where a1 25:25 and a2 0:0651 from the experimental
work with coals by Babu [20]. Using this Reynolds number,
the minimum uidisation velocity can be obtained by:
umf

17

In addition to the balance equations the gas volume variation and the surface area of the solids and bubble (with
respect to the axial co-ordinate) are used. These parameters
are connected with the area of each uid, diameters and
porosity in the following way,
dVg
Ae 1ge ;
dz
dAb
6
Ab
Db
dz

dAs
Ae 1 2 1ge afsvol ;
dz

18

2.2. Fluid dynamics

The uid-dynamic phenomena involved in the process is
too complicated to be studied in analytic form. Therefore,
equations in the model are experimental correlations from

Remf mg
D p rg

20

The diameters of the solid particles inside the reactor will

decrease due to combustion, gasication, and attrition.
Some diameters will be so small that the uid will arrive
at the terminal velocity of these particles. The terminal
velocity is dened as the gas velocity that pushes the particles of a determined diameter out of the reactor. In other
words, the drag force will be higher than the weight of those
particles. Assuming that the particles are spherical, and
using the minimum uidisation Reynolds number Levenspiel [21] proposed the following correlation:
ut

and,
dA
Qsg hgs Ts 2 Tge s
dz

1693

grmc 2 rg D2p
Remf # 0:4
18mg
!1=3

ut

4g2 rmc 2 rg 2
225mg rg

ut

3:1grmc 2 rg Dp
rg

Dp 500 # Remf $ 200 000 21

!1=2
Remf $ 200 000

Inside the reactor, there are two uids and phases, so it is

very important to know the fraction of the gas phase forming
the bubble and the fraction in the emulsion. It is also important to know the average velocity of the gas phase and the
porosity involved in the uidisation phenomena, because, as
will be explained later, the bubble diameter and velocity
depend of these parameters. At the bottom of the reactor,
the inlet gas ow is known and MGC considers that the gas
in the emulsion at this point has minimum uidisation
conditions. In other words, the emulsion gas velocity is
obtained using Eq. (20) and the porosity is equal to the
minimum uidisation porosity, which is a constant value
according to de Souza-Santos [4] and equal to 0.52.

1694

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

The gas velocity in the emulsion is related to the area and

density by:
uge

Fge
rge Ae

22

The emulsion area fraction (Ae) is a function of the bed

expansion coefcient [4,12],
Ae

fexp

Ar
fexp

To complete the set of uid-dynamic parameters the bubble

area fraction and porosity can be obtained with the following relations [4],
Ab A r 2 A e

8
1:032ug 2 umf 0:57 rga
>
>
>
11
>
0:445
<
rp u0:063
mf Dr

for Dr , 0:0635

>
>
14:314ug 2 umf 0:738 D1:006
r0:376
>
p
p
>
:11
0:126 0:937
rga umf

for Dr $ 0:0635

24
Using mass conservation, the ow of the gaseous phase is
the sum of the ow of the gas in the emulsion and in the
bubble,
Fg Fge 1 Fb

25

As mentioned earlier, for the bottom of the reactor, the ow

of gas in the emulsion is known equal to the minimum
uidisation ow. From Eq. (25), the ow for the bubble
can be obtained. From here, the ows in this equation are
given from the mass balance equation for each uid, and the
ow of the gaseous phase is calculated. The average gas
velocity is then calculated as follows:
Fg
ug
Ar r g

26

where the average density of the gasses is

Fge rge 1 Fb rb
r g
Fg

32

1=6:7

1e 1mf

Ue
Umf

1b 1 2

121
1 2 1e

33
34

2.3. Particle size distribution

The MGC model considers a Gaussian distribution for the
initial size distribution. Inside the reactor, the shape is
conserved but the average diameter changes due to attrition,
elutriation, drag, and consumption. The average diameter at
the feed point and inside the reactor is calculated as,
1

Dp;M

nX
21

35

Wi
Di;ave

where
M
Wi X i
Mj

36

Di;ave
27

1 2 1e
fexp

112

23

31

Di11 1 Di
2

37

The bubble diameter and velocity can be calculated from the

gas velocity. The bubble results from the difference between
the minimum uidisation condition in the emulsion and the
ow of the gaseous phase. For the bubble diameter, a perforated plate was considered and the correlation of Mori and
Wen [22] is used,


20:3Dz
Db Db;max 2 Db;max 2 Db;or exp
28
Dr

At the feeding point the initial diameter and mass of each

level in the distribution are given, and with Eq. (36) the
mass fraction of each level is found. The model manipulates
these three vectors (diameter, mass, and fraction) with the
elutriation fraction, and new values are obtained. From these
vectors, the diameters and masses are affected by the
consumption fraction, while the fractions remain constant.
In other words, the mass fraction of each level is not affected
by the consumption, but its value will be affected by attrition
and drag. The mass fraction of each level in the distribution
inside the reactor is obtained by:

where the bubble diameter in the plate (Db,or) and the maximum diameter (Db,max) are dened as,

Wi;in

Db;max 1:638Ar ug 2 umf 0:4


Db;or 0:872

Ar ug 2 umf
Nor

0:4

29

ub ug 2 umf 1 0:711gDb

30

38

where the attrition and drag ows are given by [2,4,24,25]:

0
1
X
vol
Att;i G s Mrem ug 2 umf fs Wi @ Wj A
39
ij

Finally, for the bubble velocity, the recommended expression by Davidson and Harrison [12,23] is used,
0:5

Fmc;i 1 Att;i;sup 2 Att;i;inf 1 Arr;i

Mrem

Arr

0:5
2:5
3:07e 2 9A2r Db r3:5
g g ug 2 umf Wi
m2:5

40

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

Table 3
Reaction rates for the homogeneous (gasgas) reactions
"
#
yCO2 yH2
R5 (kg m 23 s 21)
R5 K5 yCO yH2 O 2
K5p
R6 (kg m 23 s 21)

j
k
1:5
R6 K6 yCO y0:5
O2 rg

R7 (kg m 23 s 21)

R7

i
K7 h 1:5
yH2 yO2 r2:5
g
1:5
Tg

R8 (kg m 23 s 21)

R8

K8
y y r2
Tg CH4 O2 g

R9 (kg m 23 s 21)

R9

K9
y
y r2
Tg C2 H6 O2 g

1:04 1:9
R10 K10 y0:86
NH3 yO2 rg

R10 (kg m 23 s 21)

1695

2.4. Chemical reactions

At the feeding point a simultaneous and instantaneous
devolatilisation and drying processes are presented, for the
remaining coal combustion and gasication reactions are
considered, in other words reactions with oxygen, stream
and carbon dioxide. For devolatilisation and drying the
kinetic coefcients are calculated from the mass balance
principle, while for the combustion, gasication and limestone reactions the kinetic coefcients are function of
temperature and composition. For limestone and homogeneous reactions (gasgas) the kinetic coefcients were
calculated with different expressions from several references. For combustion and gasication reactions, the kinetic
coefcients were obtained with experimental techniques in
the Universidad de Antioquia laboratories. Tables 24
summarise reactions, reaction rates for the homogeneous
reactions, and kinetic coefcients used in the MGC model.
The exposed particle model was chosen for combustion

Table 4
Kinetic coefcients
Reaction
1

2a

2b

10

Equation
"
k1 17:9 exp

213 750
Tp
"

k2a 5:95 1025 exp

"

k2b

226 927
3:92 exp
Tp
"

k5 2:78 103 exp 2

"
k5p 0:0265 exp

3968
Tg
"

k6 1:0 1015 exp 2

1510
Tg

16 000
Tg

"
k7 5:159 1015 exp 2

3430
Tg

"

k8 3:552 10

14

213 650
Tp

15 700
exp 2
Tg
"

k9 3:552 1014 exp 2

"
k10 9:78 1011 exp 2

15 700
Tg
19 655
Tg

Units

Reference

Pa 21 s 21

24

Pa 21 s 21

MGC model

Pa 21 s 21

MGC model

kmol 21 m 3 s 1

24

24

kmol 20.75 m 2.25 K 1.5 s 21

24

kmol 21.5 m 4.5 K 1.5 s 21

24

kmol 20.9 m 2.7 s 21

24

kmol 20.9 m 2.7 s 21

24

kmol 21 m 3 s 21 k

24

1696

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

and gasication reactions, while for the limestone reaction

the unreacted core model was used. The rates include reaction and diffusion resistance. The rates of combustion, gasication and limestone reactions are then calculated as
follows:
Ri

2
ri
Dp;feed RmT;i

41

where i is the type of reaction (combustion, gasication or

limestone). The mass resistance for the exposed core are,
RmT;i

1
1
Shi Di;M

Dp =Dp;feed
Di;M A2dens;1

Dp
M A
21
Dp;feed T;i dens;2

42
while for the unreacted core,
RmT;i

1 2 Dp =Dp;feed
1
1
Dp
Shi Di;M
D
Dp;feed i;M
Dp =Dp;feed

Dp
M A
21
Dp;feed T;i dens;2

Di;M A2dens;1

43

MT;i 0:5 Dp

!0:5

A2dens;1

45

The consumption factor does not affect the mass fraction of

each level in the particle size distribution. This implies that
the consumption is assumed equal for all particles. In order
to better approximate the consumption, an average rate is
calculated as a function of each mass fraction and diameter
as follows:
1
Ri;M X
Wj
j Ri;ave

46

where
Ri;ave

Ri;sup 1 Ri;inf
2

Generalisations of the RungeKutta method, like the

Rosenbrock methods or the KapsRentrop method [26,27].
Generalisations of the BulirschStoer method, in particular a semi-implicit extrapolation method due to Bader
and Deuhard [26,27].
Multi-step, Predictorcorrector methods, like Gear's
backward differentiation method and the AdamsBashfothMoulton scheme [26,28,29].
Normally, the integral of a function is easy to nd
because the integrand has a known dependence on the independent variable x, but in an ordinary differential equation
the integrand depends both on x and on the dependent variable y. Thus to nd the solution of y 0 f x; y from xn to x
the following equation has to be solved:
Zx
yx yn 1
f x 0 ; ydx 0
48
xn

The additional constants in Eqs. (42) and (43) are dened as

follows:
!
rapp
Dp
Adens;1 1 2
44
;
Adens;2 coth
M
rreal
Dp;feed T;i
Ki

the bed as functions of composition and temperature.

Thus, the MGC model deals with a non-linear and stiff set
of equations. Stiffness occurs when there are two or more
very different scales of an independent variable, which in
turns affects the dependent variable. There are several highorder methods for the solution of stiff problems, the most
important are:

47

3. Numerical method
The MGC model includes a total of 29 differential equations with non-constant and non-linear coefcients. As
mentioned earlier, the transport coefcients, physical
properties, reactions rates are calculated at each point of

In a single-step method like RungeKutta or Bulirsch

Stoer, the value yn11 at xn11 depends only on yn. In a
Multi-step method, f x; y is approximated by a polynomial
passing through several previous points xn ; xn21 ; and
possibly also through xn11 : The result of evaluating the
integral Eq. (48) at x xn11 is then of the form,
yn11 yn 1 hb0 y 0n11 1 b1 y 0n 1 b2 y 0n21 1 b3 y 0n22 1
49
where y 0 n denotes f xn ; yn ; and so on. If b0 0; the method
is explicit; otherwise it is implicit. The order of the method
depends on how many previous steps are used to get the new
value of y.
The MGC model uses the implicit AdamsMoulton
method, or backward differentiation formulas: BDF or
Gear's method. In both cases, the basic formulas are implicit, so a system of non-linear equations must be solved at
each step. Newton's method is used for the iteration scheme.
Several matrixvector operations subroutines from the
IMSL [30] were used.
4. Basic description of the algorithm
The MGC program was programmed in double precision
in FORTRAN 90 language, with three iteration processes.
The external iteration concerns the solid temperature, the
middle the coal consumption fraction, and the internal the
diameter distribution. Fig. 4 shows a schematic diagram of
the simulation program.

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

1697

Fig. 4. MGC program diagram.

At rst, the solid temperature, coal consumption fraction and the new diameter distribution is given as an
initial guess, and the Adams or Gear's method are used
in order to obtain the temperatures and composition of
the different phases. With equations for the attrition, elutriation and drag, a new diameter distribution is found and
compared with the initial guess. When this distribution is
equal to the guess, the solid reactions rates are integrated
over the bed height, a new coal consumption fraction is
obtained and compared with the initial guess. Finally,
when the coal consumption fraction iteration process is
nished, the energy equation of the solid phase is integrated,
thus the solid temperature is found and compared with the
initial guess.
The necessary input data for the MGC program are the
following:
(a) Coal and limestone particle size distribution data;
number of different levels, diameter and weight of each
level.

(b) Reactor geometry parameters; i.e. reactor diameter,

bed length, wall thickness.
(c) Distributor plate type and geometry data; number of
holes, hole diameter.
(d) Inlet gaseous phase conditions; temperature, composition, moisture.
(e) Inlet solid phase conditions; percentages of coal, limestone and inert material, temperature, densities, friability
constants.
(f) Complete characterisation of the coal; i.e. xed
carbon, volatile material, moisture, carbon, sulphur, etc.
(g) Combustion, gasication (CO2 and H2O) and limestone reaction constants.
(h) Numerical data; i.e. number of nodes, tolerances,
iterations.
5. Results
All the calculations presented in this paper were done on

1698

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

Fig. 5. Fluid-dynamic results as a function of the bed height.

a COMPAQ Deskpro with 500 MHz Pentium II processor,

64MB RAM and 5GB of virtual memory. The convergence
criterion for the diameter and the coal consumption fraction
was taken as,
uxnew 2 xold u
# 1026
xold

50

while for the temperature,

uTnew 2 Told u
# 1022
Told

51

The typical computer time for a case with 1000 nodes and
the above tolerances was 20 min. The number of iterations
for the solid temperature and diameters were between 2 and

4, while for the coal consumption fraction were between 5

and 10.
In Fig. 5 several uid-dynamic parameters are shown as a
function of the bed height. For these results, the feed point
was xed at 0.3 m. The strong inuence of the feed point
position can be observed in the results. The gas ow
rate increases, due to the combustion and gasication reactions at every point of the bed, but it reaches its maximum at
the feed point due to the devolatilisation, drying and limestone reactions. The velocities and porosity increase in
the same way. The bubble increases its diameter and at
the end, the bubble area is greater than that of the gas in
the emulsion.
It is important to remark that the emulsion phase reaches
a porosity value of 0.9 because the solid material feeding is
not enough to raise the participation. The curve of minimum

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

1699

Fig. 6. Temperatures and molar composition as functions of the bed height.

uidisation is related to the velocity and Reynolds number

required to attain minimum uidisation.
The temperature prole along the bed does not show any
modications within the reactor as it was expected in a
uidised bed where the distribution of solid particles is
uniform. On the other hand, the temperature of the bubbles
and the emulsion are very akin for the conditions with which
the computer programme was run. This behaviour is basically due to the heat transfer coefcients between both parts
and the coal particles which are uniformly distributed along
the bed.
The inuence of the feed point is also clear in the left part
of Fig. 6, where the gas phase temperatures and composition
are shown for both uids (emulsion and bubble). The
temperature of both uids at each point of the bed is similar
due to the higher convection coefcients presented in the

uidisation conditions. The temperatures drop at the feed

point due to the energy necessary for the drying and
devolatilisation processes. The gasication process is
presented through the bed height but it has a different
behaviour after the feed point, where the H2 has a higher
molar fraction than the CO, due to devolatilisation.
The right part of Fig. 6 shows how the temperature of the
gas phase increases in a short distance, due to the convection
inside and the large and fast combustion processes, which
consumes oxygen a few millimetres beyond the inlet point
of gasses.
Finally in Fig. 7, the comparison between experimental
data, from the Universidad Nacional-Medellin (A. Ocampo
et al., 2000. Proyecto COLCIENCIAS Codigo No. 1118-06192-95, Bogota, Colombia), and the MGC model are
shown. The input data for the MGC program were changed

1700

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

Fig. 7. Comparison between MGC and experimental data.

according to the conditions of the UN reactor, and the coal

characterisation (Tables 57) and reaction rates represented
the different coals used in the reactor, we also, changed the
inlet gas ow rate, temperature, composition; in order to
predict the behaviour of the UN reactor. The reaction
rates for the coals were obtained with experimental procedures at the laboratories of the Universidad de Antioquia
(A. Ocampo et al., 2000. Proyecto COLCIENCIAS Codigo
No. 1118-06-192-95, Bogota, Colombia).
The pilot gasication plant of uidised coal bed at the
Universidad Nacional-Medelln is made of the following
parts: The gasication reactor, air compressor, air
preheated, a small electric boiler, a feeding system of the
mixture coallime,a combustion system of propane, an
elimination system of particulate material and a chromatograph on line for the analysis of gases.

The uidised bed gasication reactor has an internal

diameter of 0.22 m, a total height of 2 m and it has three
main modules. The distribution plate is made of a 3 mm
thick stainless steel plate with 142 1 mm holes.
Six different experiments and numerical results are
compared (Table 7), and the results are satisfactory.
The dashed lines represent 20% calculation error. It
can be observed that most of the results are within
the 20% range. The higher differences are presented
in the H2 molar composition, due to the fact that the
devolatilisation rates were not changed for each coal,
due to the difculty of nding data for Colombian
coals. This is a research project at the Universidad Ponticia Bolivariana and once the rates are known the MGC
model is easy to modify due to the modular form of the
program.

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

data thus proving the efciency and accuracy of both the

mathematical and numerical model. The presented model is
being used recently for designing a new reactor which will
produce gases with enough energy for drying bricks in
industry.

Table 5
Proximate and elemental analysis of coal
Titirib coal (%)
Moisture
2.6
Volatile material
41.8
Fixed coal
54.1
Ash
1.5
Coal density
23
X Titirib coal: 1250 kg m
23
X Venice coal: 1328 kg m
23
X Lime: 2700 kg m
Element
Titirib coal (%)
C
75.28
H
5.36
N
1.82
O
15.67
S
0.37

1701

Venice coal (%)

9.3
40.0
44.8
5.9

Acknowledgements
In a huge project like the one presented in this paper there
are a lot of institutions and people the authors wish to thank.
In particular, COLCIENCIAS (Instituto Colombiano para el
desarrollo de la Ciencia y Tecnologia Francisco Jose
Caldas), MINERCOL (Minerales de Colombia), Universidad Ponticia Bolivariana, Universidad Nacional-Medelln
and Universidad de Antioquia for their logistic and
economic support. Alonso Ocampo, Erika Arenas, John
Jairo Ramirez, Jorge Espinel, Carlos Londono, Leonardo
Velasquez and J. Fredy Escobar who helped with the experiments at the UN reactor, to Fannor Mondragon for the reaction rate constants and to Marcio L. Sousa-Santos for
technical support. The author apologise, if due to size of
the project, someone is missed in the list of acknowledgements.

Venice coal (%)

64.95
5.33
1.95
21.46
0.41

6. Conclusions
We have developed a gasication model using the basic
conservation equations in compact form in order to obtain
an adequate and accurate numerical solution. The numerical
results presented here agree very well with the experimental
Table 6
Particle size distribution
Grid

Diameter (mm)

14
16
20
25
30
50
Collector

1.412
1.180
0.850
0.710
0.595
0.295

Average particle diameter (mm)

Differential analysis (%)

Titirib coal

Venice coal

Lime

1.08
28.53
12.70
28.18
10.90
17.57
1.04

1.82
33.36
12.83
27.95
10.43
13.30
0.31

0.02
0.08
31.76
22.97
41.59
2.40
1.17

0.62

0.68

0.64

Table 7
Operation conditions and results
Exp. N 0
21

Coal feed (kg h )

Air supply (kg h 21)
Lime feed (kg h 21)
Steam supply (kg h 21)
Air and steam temperature
at entrance (8C)
Temperature of reactor (8C)
H2 (%)
CO2 (%)
N2 (%)
CH4 (%)
CO (%)

8.0
21.9
0.8
4.6
420

8.0
17.0
0.8
4.6
413

8.0
19.4
0.8
4.6
422

8.0
21.9
0.8
4.6
435

8.0
28.4
0.8
4.6
368

6.6
14.8
0.66
4.0
336

855
8.53
19.31
60.37
0.84
10.94

812
8.84
18.38
61.10
1.07
10.59

841
9.63
14.40
64.62
1.34
9.97

866
7.88
15.60
64.52
1.01
10.94

826
6.48
14.86
71.54
1.29
5.80

829
10.80
21.59
56.60
0.86
10.14

1702

F. Chejne, J.P. Hernandez / Fuel 81 (2002) 16871702

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