Modelling and simulation of coal gasi®cation process in ¯uidised bed

q
F. Chejne
*
, J.P. Hernandez
Energy and Thermodynamics Institute, Universidad Ponti®cia 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 gasi®cation
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 pro®les 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. Asystemof 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 gasi®cation 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: Gasi®cation; 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 indus-
tries 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 ef®cient
way.
Gasi®cation technology is being developed to provide
environmentally clean and ef®cient 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 gasi®cation and combustion processes.
The application of mathematical modelling in coal gasi®ca-
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 gasi®cation
processes, and the use of modelling as a predictive tool, such
as in pollutant emission prediction. He used one-
dimensional and three-dimensional ¯uid dynamics models
with some assumptions, such as simpli®ed chemical reac-
tions. de Souza-Santos [2±4] 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 gasi®cation on stacks in non-stationary
operation. Skala and Kuzmanovic [6] presented a paper
with information about heterogeneous gas±solid reactions
and a mathematical model of the coal gasi®cation reaction.
The model by de Souza-Santos [2±4] 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 experi-
mental results, that both drying and volatilisation take
Fuel 81 (2002) 1687±1702
0016-2361/02/$ - see front matter q 2002 Published by Elsevier Science Ltd.
PII: S0016-2361(02)00036-4
www.fuel®rst.com
* 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 Fuel®rst.comÐhttp://www.fuel®rst.com
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1688
Nomenclature
a speci®c area
a
j
¯uid-dynamic constants values
A area
A
dens;p
constants for the solid±gas reaction rate (p = 1, 2)
A
tt;i
attrition fraction for i-level
A
rr;i
drag fraction for i-level
B
p
devolatilisation kinetic coef®cient (p = 1,¼,13)
b
j;m
viscosity constants of the jth component
c
j;m
conductivity constants of the jth component
C carbon fraction
C
p
speci®c heat
d
j;m
binary diffusion coef®cient constants of the jth
component
D diameter
D
ij
binary diffusion coef®cient between the ith and
jth component
D
j;M
diffusion coef®cient of the jth component in the
mixture
e
j;m
speci®c heat constants of the jth component
f remaining solid fraction in the bed
f
s
vol
volumetric solid fraction
F ¯ow rate
g gravity acceleration
h convection heat transfer coef®cient
h
m
convection mass transfer coef®cient
H enthalpy
H
y
hydrogen fraction
DH
f
0
formation enthalpy
K kinetic coef®cient
L height of the reactor
M
i
mass of i-level
M
rem
mass of solids in bed
M
T
kinetic constant for the solid±gas reaction rate
MM
i
molecular mass
n total number of level in the particle size distri-
bution
Nu Nusselt number
nr
gg
total number of gas±gas reactions
nr
gs
total number of gas±solid reactions
O oxygen fraction
Pr Prandt number
Q heat ¯ux
R
p
reaction rate for the p-reaction (p = 1,¼,10)
R
T
total heat resistance
R
mT
total mass resistance
r
gg;i
gas±gas reaction rate for each specie i
r
gs;i
gas±solid reaction rate for each specie i
Re Reynolds number
S sulphur fraction
Sh
j
Sherwood number for the jth component
T temperature
t
w
reactor wall thickness
u velocity
V volume
W
i
mass fraction of i-level
x molar fraction
y mass fraction
Greek letters
a combustion kinetic coef®cient
b combustion kinetic coef®cient
1 porosity
G solid friability coef®cient
l conductivity
m viscosity
r density
r
app
coal apparent density
r
real
coal real density
n
i;gg
stoichiometric coef®cient of each specie i in the
gas±gas reactions
n
i;gs
stoichiometric coef®cient of each specie i in the
gas±solid 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 CO
2
, CO, O
2
, N
2
, H2
O
, H
2
, CH
4
, SO
2
, NO
X
, C
2
H
6
,
H
2
S, NH
3
in emulsion
k CO
2
, CO, O
2
, N
2
, H
2
O, H
2
, CH
4
, SO
2
, NO
X
,
C
2
H
6
, H
2
S, NH
3
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
place very quickly when the gasi®cation 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 devola-
tilisation of large coal particle in a ¯uidised-bed operating at
750, 850, and 950 8C and in gas environments simulating
pyrolysis, combustion, and gasi®cation 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 gasi®cation models in
¯uidised beds use empirical correlations to describe the
¯uid dynamics inside the reactor, thus they avoid the solu-
tion 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 slug-
ging 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 gasi®cation
process.
Our main contribution to the prediction of coal gasi®ca-
tion 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 non-
linear conservation equations in compact form which have
allowed us to obtain an ef®cient 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 coef®cients such as the diffusivity of species in
the mixture, the thermal conductivity of gases, and the visc-
osity of gases as a function of temperature. These calcula-
tions 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 hydro-
dynamic 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.
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 attri-
tion, 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
gasi®cation 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 pro®les
nor the gas concentration inside the bed, nevertheless their
results and predictions were reasonably accurate.
The main characteristics and advantages of the coal gasi-
®cation 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, there-
fore 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 (gas±gas)
and heterogeneous (gas±solid) chemical reactions.
9. Devolatilisation and drying are considered instanta-
neous in the feed zone.
10. The gasi®cation process can be achieved with stream
(H
2
O) or with carbon dioxide (CO
2
).
11. A partial differential equation for mass and heat trans-
fer, for each component in the gas and solid phases, is
derived and solved.
12. Experimental correlations for the ¯uid-dynamic para-
meters 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
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1689
particles. Inside each equation, the mass and heat trans-
fer coef®cients 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 composi-
tion 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 composi-
tion and temperature must be speci®ed (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 attri-
tion, elutriation, consumption, and drag. Attrition only
affects the size of the particles, on the other hand, elutria-
tion, 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
ef®ciency 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 con-
sidered independent of the axial co-ordinate. As a conse-
quence, 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 coef®cients are calculated
using experimental correlations from several references.
Speci®c heat, conductivity, viscosity and binary diffusion
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1690
Fig. 1. Schematic diagram of the reactor.
Fig. 2. Schematic view of the particle size distribution.
Fig. 3. Phases, ¯uids and exchanges in the MGC.
coef®cients, for each component in the gas phase are cal-
culated as a function of temperature at each point, and the
mixture's properties are then calculated. Table 1 summarises
the most important coef®cients of the MGC model.
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 consump-
tion) from the heterogeneous and homogeneous reaction
and the exchange by convection with the bubble,
d(r
ge
u
ge
y
i
)
dz
= r
gg;i
dV
g
dz
1h
m;i
[y
e;i
2y
b;i
]r
g
dA
b
dz
1r
gs;i
dA
s
dz
(1)
where the reaction rate for each species i due to gas±gas and
gas±solid reactions (Table 2) can be expressed like,
r
gg;i
=
¸
nr
gg
gg=1
r
gg;i
n
i;gg
MM
i
(2)
r
gs;i
=
¸
nr
gs
gs=1
r
gs;i
n
i;gs
MM
i
(3)
For the gas in the bubble, the variation in the composition is
due to the generation (or consumption) from the homoge-
neous reaction and by the exchange through convection with
the gas in the emulsion,
d(r
b
u
b
y
k
)
dz
= r
gg;k
dV
b
dz
2h
m;k
[y
e;i
2y
b;k
]r
g
dA
b
dz
(4)
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1691
Table 1
Equations for the physical properties
Equation Unit Reference
h
m;k
= 2
u
mf
D
b
1
12
D
3=2
b
D
k;M
1
mf
u
b
p

1=2
1 s
21
[2±4]
Sh
j
= 21
mf
1
4D
p
1
mf
u
b
pD
j;M

1=2
± [2±4]
h
g±b
=
u
mf
r
ge
Cp
g;M
3
12
l
g;M
1
mf
u
b
r
ge
Cp
g;M
D
b

1=2
W m
22
K
21
[20]
h
g±s
=
Nul
g;M
D
p
W m
22
K
21
[2±4]
Nu = 0:4
Re
1

2=3
Pr
1=3 ± [2±4]
ln(m
j
) = b
j;0
1b
j;1
ln(T
g
) 1b
j;2
ln(T
g
)
2
1b
j;3
ln(T
g
)
3
N s m
22
[17,31]
ln(l
j
) = c
j;0
1c
j;1
ln(T
g
) 1c
j;2
ln(T
g
)
2
1c
j;3
ln(T
g
)
3
W m
21
K
21
[17,31]
ln(D
ij
) = d
ij;0
1d
ij;1
ln(T
g
) 1d
ij;2
ln(T
g
)
2
1d
ij;3
ln(T
g
)
3
m
2
s
21
[17,31]
Cp
j
= e
j;0
1e
j;1
(T
g
) 1e
j;2
(T
g
)
2
1e
j;3
(T
g
)
3
1e
j;4
(T
g
)
4
J kg
21
K
21
[32]
m
g;M
=
¸
12
i=1
m
i
1 1
¸
k±i
x
k
x
i
F
ik
N s m
22
[17,31]
l
g;M
=
¸
12
i=1
l
i
1 1
¸
k±i
x
k
1:065F
ik
W m
21
K
21
[17,31]
D
M
i
=
1 2w
i
¸
k±i
x
k
D
ik
m
2
s
21
[17,31]
F
ik
=
1
2

2
1 1
M
i
M
k

1=2
1 1
m
i
m
k

1=2
M
i
M
k

1=4

2
± [17,31]
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 gasi®cation reac-
tions in the reactor,
F
mc;out
2F
mc;in
=
¸L
0
r
i
sg;mc
(1 21)A
r
f
Vol
mc
dz (5)
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,
F
cal;out
2F
cal;in
=
¸L
0
r
i
sg;cal
(1 21)A
r
f
Vol
cal
dz (6)
Finally, the inlet and outlet ¯ow for the inert material are
equal,
F
arf;out
2F
arf;in
= 0 (7)
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
d(r
ge
u
ge
H
ge
)
dz
= h
g±b
[T
b
2T
ge
]
dA
b
dz
1h
g±s
[T
s
2T
ge
]
dA
s
dz
1
[T
ge
2T
out
]
R
T
(8)
where the equivalent resistance for heat transfer includes
convection inside and outside the reactor and the conduction
through the reactor wall,
R
T
=
1
pDzNu
in
l
g;M
1
ln((D
r
1t
w
)=D
r
)
2pDzl
w
1
1
pDz(D
r
1t
w
)h
out
(9)
For the gas in the bubble the balance is
d(r
b
u
b
H
b
)
dz
= 2h
g±b
[T
b
2T
ge
]
dA
b
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,
H
j
=
¸
m
y
m
DH
0
f;m
1C
p;m
T
j

=
¸
m
y
m
H
m
(11)
where j represents the gas in emulsion or bubble, and m
represents the ith or kth component of the speci®c ¯uid.
Expanding the left hand side of Eqs. (8) and (10) and by
substitution of the enthalpy de®nition (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),
d(r
ge
u
ge
H
ge
)
dx
=
d r
ge
u
ge
¸
i
y
i
H
i

dx
=
¸
i
H
i
d(r
ge
u
ge
y
i
)
dx
1
¸
i
(r
ge
u
ge
y
i
)
dH
i
dx
(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) 1687±1702 1692
Table 2
Chemical reactions
Reaction Type Chemical reaction Reference
1 Solid±gas C 1aO
2
- (2b 21)CO
2
1(2 22b)CO [2±4]
2 Solid±gas C 1H
2
O - CO 1H
2
MGC model
C 1CO
2
- 2CO
3 Solid±gas Volatile - B
1
CO
2
1B
2
CO 1B
3
O
2
1B
4
N
2
1B
5
H
2
O 1B
6
H
2
1B
7
CH
4
1B
8
SO
2
1
B
9
NO 1B
10
C
2
H
6
1B
11
H
2
S 1B
12
NH
3
1B
13
Tar
[2±4]
4 Solid±gas Carbonaceous material - C 1H
2
O [2±4]
5 Gas±gas CO 1H
2
O - CO
2
1H
2
O [2±4]
6 Gas±gas 2CO1O
2
- 2CO
2
[2±4]
7 Gas±gas 2H
2
1O
2
- 2H
2
O [2±4]
8 Gas±gas CH
4
12O
2
- CO
2
12H
2
O [2±4]
9 Gas±gas 2C
2
H
6
17O
2
- 4CO
2
16H
2
O [2±4]
10 Gas±gas 4NH
3
15O
2
- 4NO 16H
2
O [2±4]
equations we obtain,
d(r
ge
u
ge
H
ge
)
dx
=
¸
i
H
i
r
gg;i
dV
g
dz
1h
m;i
[y
e;i
2y
b;i
]r
g
dA
b
dz
1r
gs;i
dA
s
dz
¸ ¸
1
¸
i
(r
ge
u
ge
y
i
)
dH
dx
(13)
also,
d(r
ge
u
ge
H
ge
)
dx
=
¸
i
H
i
r
gg;i
dV
g
dz
1h
m;i
[y
e;i
2y
b;i
]r
g
dA
b
dz
1r
gs;i
dA
s
dz
¸ ¸
1
¸
i
(r
ge
u
ge
y
i
)
d(C
pi
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 reac-
tions inside the reactor,
(FH)
mc;out
2(FH)
mc;in
=
¸L
0
Q
sg
dz
¸ ¸
A
r
f
mc
(15)
where the inlet enthalpy of the carbonaceous material is a
function of the coal's chemical characterisation [18,19],
H
mc;in
= 80:8(C) 1344 (Hy) 2
(O)
8

122:2(S)

4186:8
(16)
and,
Q
sg
= h
g±s
(T
s
2T
ge
)
dA
s
dz
(17)
In addition to the balance equations the gas volume varia-
tion 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,
dV
g
dz
= A
e
1
ge
;
dA
s
dz
= A
e
(1 21
ge
)af
vol
s
;
dA
b
dz
= A
b
6
D
b
(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
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 satis®ed. 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 ¯uidisa-
tion is de®ned 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,
Re
mf
= a
2
1
1
a
2
D
3
p
r
g
g(r
mc
2r
g
)

m
2
g

¸

0:5
2a
1
(19)
where a
1
= 25:25 and a
2
= 0:0651 from the experimental
work with coals by Babu [20]. Using this Reynolds number,
the minimum ¯uidisation velocity can be obtained by:
u
mf
=
Re
mf
m
g
D
p
r
g
(20)
The diameters of the solid particles inside the reactor will
decrease due to combustion, gasi®cation, and attrition.
Some diameters will be so small that the ¯uid will arrive
at the terminal velocity of these particles. The terminal
velocity is de®ned as the gas velocity that pushes the parti-
cles 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 Leven-
spiel [21] proposed the following correlation:
u
t
=
g(r
mc
2r
g
)D
2
p
18m
g
Re
mf
# 0:4
u
t
=
4g
2
(r
mc
2r
g
)
2
225m
g
r
g

1=3
D
p
500 # Re
mf
$ 200 000
u
t
=
3:1g(r
mc
2r
g
)D
p
r
g

1=2
Re
mf
$ 200 000
(21)
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 impor-
tant 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.
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1693
The gas velocity in the emulsion is related to the area and
density by:
u
ge
=
F
ge
r
ge
A
e
(22)
The emulsion area fraction (A
e
) is a function of the bed
expansion coef®cient [4,12],
A
e
=
A
r
f
exp
(23)
f
exp
=
1 1
1:032(u
g
2u
mf
)
0:57
r
ga
r
p
u
0:063
mf
D
0:445
r
for D
r
, 0:0635
1 1
14:314(u
g
2u
mf
)
0:738
D
1:006
p
r
0:376
p
r
0:126
ga
u
0:937
mf
for D
r
$ 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,
F
g
= F
ge
1F
b
(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:
u
g
=
F
g
A
r
r
g
(26)
where the average density of the gasses is
r
g
=
F
ge
r
ge
1F
b
r
b
F
g
(27)
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 perfo-
rated plate was considered and the correlation of Mori and
Wen [22] is used,
D
b
= D
b;max
2(D
b;max
2D
b;or
)exp
20:3Dz
D
r

(28)
where the bubble diameter in the plate (D
b,or
) and the maxi-
mum diameter (D
b,max
) are de®ned as,
D
b;max
= 1:638(A
r
(u
g
2u
mf
))
0:4
D
b;or
= 0:872
A
r
(u
g
2u
mf
)
N
or

0:4
(29)
Finally, for the bubble velocity, the recommended expres-
sion by Davidson and Harrison [12,23] is used,
u
b
= u
g
2u
mf
10:711(gD
b
)
0:5
(30)
To complete the set of ¯uid-dynamic parameters the bubble
area fraction and porosity can be obtained with the follow-
ing relations [4],
A
b
= A
r
2A
e
(31)
1 = 1 2
1 21
e
f
exp
(32)
1
e
= 1
mf
U
e
U
mf

1=6:7
(33)
1
b
= 1 2
1 21
1 21
e
(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,
D
p;M
=
1
¸
n 21
W
i
D
i;ave
(35)
where
W
i
=
M
i
¸
j
M
j
(36)
D
i;ave
=
D
i11
1D
i
2
(37)
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:
W
i;in
=
(F
mc;i
1A
tt;i;sup
2A
tt;i;inf
1A
rr;i
)
M
rem
(38)
where the attrition and drag ¯ows are given by [2,4,24,25]:
A
tt;i
= G
s
M
rem
(u
g
2u
mf
)f
vol
s
W
i
¸
i±j
W
j

¸

(39)
A
rr
=
(3:07e 29)A
2
r
D
b
r
3:5
g
g
0:5
(u
g
2u
mf
)
2:5
W
i
m
2:5
(40)
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1694
2.4. Chemical reactions
At the feeding point a simultaneous and instantaneous
devolatilisation and drying processes are presented, for the
remaining coal combustion and gasi®cation reactions are
considered, in other words reactions with oxygen, stream
and carbon dioxide. For devolatilisation and drying the
kinetic coef®cients are calculated from the mass balance
principle, while for the combustion, gasi®cation and lime-
stone reactions the kinetic coef®cients are function of
temperature and composition. For limestone and homo-
geneous reactions (gas±gas) the kinetic coef®cients were
calculated with different expressions from several refer-
ences. For combustion and gasi®cation reactions, the kinetic
coef®cients were obtained with experimental techniques in
the Universidad de Antioquia laboratories. Tables 2±4
summarise reactions, reaction rates for the homogeneous
reactions, and kinetic coef®cients used in the MGC model.
The exposed particle model was chosen for combustion
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1695
Table 3
Reaction rates for the homogeneous (gas±gas) reactions
R
5
(kg m
23
s
21
)
R
5
= K
5
y
CO
y
H
2
O
2
y
CO
2
y
H
2
K
p
5
¸
R
6
(kg m
23
s
21
)
R
6
= K
6
y
CO
y
0:5
O
2
r
1:5
g
¸ ¸
R
7
(kg m
23
s
21
)
R
7
=
K
7
T
1:5
g
y
1:5
H
2
y
O
2
r
2:5
g
¸ ¸
R
8
(kg m
23
s
21
)
R
8
=
K
8
T
g
y
CH
4
y
O
2
r
2
g
R
9
(kg m
23
s
21
)
R
9
=
K
9
T
g
y
C
2
H
6
y
O
2
r
2
g
R
10
(kg m
23
s
21
) R
10
= K
10
y
0:86
NH
3
y
1:04
O
2
r
1:9
g
Table 4
Kinetic coef®cients
Reaction Equation Units Reference
1
k
1
= 17:9 exp
213 750
T
p
¸
Pa
21
s
21
2±4
2a
k
2a
= 5:95 £ 10
25
exp
213 650
T
p
¸
Pa
21
s
21
MGC model
2b
k
2b
= 3:92 exp
226 927
T
p
¸
Pa
21
s
21
MGC model
5
k
5
= 2:78 £ 10
3
exp 2
1510
T
g
¸
kmol
21
m
3
s
1
2±4
5
k
p
5
= 0:0265 exp
3968
T
g
¸
± 2±4
6
k
6
= 1:0 £ 10
15
exp 2
16 000
T
g
¸
kmol
20.75
m
2.25
K
1.5
s
21
2±4
7
k
7
= 5:159 £ 10
15
exp 2
3430
T
g
¸
kmol
21.5
m
4.5
K
1.5
s
21
2±4
8
k
8
= 3:552 £ 10
14
exp 2
15 700
T
g
¸
kmol
20.9
m
2.7
s
21
2±4
9
k
9
= 3:552 £ 10
14
exp 2
15 700
T
g
¸
kmol
20.9
m
2.7
s
21
2±4
10
k
10
= 9:78 £ 10
11
exp 2
19 655
T
g
¸
kmol
21
m
3
s
21
k 2±4
and gasi®cation reactions, while for the limestone reaction
the unreacted core model was used. The rates include reac-
tion and diffusion resistance. The rates of combustion, gasi-
®cation and limestone reactions are then calculated as
follows:
R
i
=
2
D
p;feed
r
i
R
mT;i
(41)
where i is the type of reaction (combustion, gasi®cation or
limestone). The mass resistance for the exposed core are,
R
mT;i
=
1
Sh
i
D
i;M
1
D
p
=D
p;feed
D
i;M
A
2
dens;1
D
p
D
p;feed
M
T;i
A
dens;2
21

(42)
while for the unreacted core,
R
mT;i
=
1
Sh
i
D
i;M
1
1 2D
p
=D
p;feed
D
p
D
p;feed
D
i;M
1
D
p
=D
p;feed
D
i;M
A
2
dens;1
D
p
D
p;feed
M
T;i
A
dens;2
21

(43)
The additional constants in Eqs. (42) and (43) are de®ned as
follows:
A
dens;1
= 1 2
r
app
r
real
; A
dens;2
= coth
D
p
D
p;feed
M
T;i

(44)
M
T;i
= 0:5 D
p
K
i
A
2
dens;1

0:5
(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:
R
i;M
=
1
¸
j
W
j
R
i;ave
(46)
where
R
i;ave
=
R
i;sup
1R
i;inf
2
(47)
3. Numerical method
The MGC model includes a total of 29 differential equa-
tions with non-constant and non-linear coef®cients. As
mentioned earlier, the transport coef®cients, physical
properties, reactions rates are calculated at each point of
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 high-
order methods for the solution of stiff problems, the most
important are:
² Generalisations of the Runge±Kutta method, like the
Rosenbrockmethods or the Kaps±Rentropmethod[26,27].
² Generalisations of the Bulirsch±Stoer method, in parti-
cular a semi-implicit extrapolation method due to Bader
and Deu¯hard [26,27].
² Multi-step, Predictor±corrector methods, like Gear's
backward differentiation method and the Adams±Bash-
foth±Moulton scheme [26,28,29].
Normally, the integral of a function is easy to ®nd
because the integrand has a known dependence on the inde-
pendent variable x, but in an ordinary differential equation
the integrand depends both on x and on the dependent vari-
able y. Thus to ®nd the solution of y
/
= f (x; y) from x
n
to x
the following equation has to be solved:
y(x) = y
n
1
¸x
x
n
f (x
/
; y)dx
/
(48)
In a single-step method like Runge±Kutta or Bulirsch±
Stoer, the value y
n11
at x
n11
depends only on y
n
. In a
Multi-step method, f (x; y) is approximated by a polynomial
passing through several previous points x
n
; x
n21
; ¼ and
possibly also through x
n11
: The result of evaluating the
integral Eq. (48) at x = x
n11
is then of the form,
y
n11
= y
n
1h(b
0
y
/
n11
1b
1
y
/
n
1b
2
y
/
n21
1b
3
y
/
n22
1
¼
)
(49)
where y
/
n
denotes f (x
n
; y
n
); and so on. If b
0
= 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 Adams±Moulton
method, or backward differentiation formulas: BDF or
Gear's method. In both cases, the basic formulas are impli-
cit, so a system of non-linear equations must be solved at
each step. Newton's method is used for the iteration scheme.
Several matrix±vector 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) 1687±1702 1696
At ®rst, the solid temperature, coal consumption frac-
tion 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, elutria-
tion 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, compo-
sition, moisture.
(e) Inlet solid phase conditions; percentages of coal, lime-
stone 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, gasi®cation (CO
2
and H
2
O) and lime-
stone reaction constants.
(h) Numerical data; i.e. number of nodes, tolerances,
iterations.
5. Results
All the calculations presented in this paper were done on
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1697
Fig. 4. MGC program diagram.
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,
ux
new
2x
old
u
x
old
# 10
26
(50)
while for the temperature,
uT
new
2T
old
u
T
old
# 10
22
(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 in¯uence of the feed point
position can be observed in the results. The gas ¯ow
rate increases, due to the combustion and gasi®cation reac-
tions at every point of the bed, but it reaches its maximum at
the feed point due to the devolatilisation, drying and lime-
stone 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) 1687±1702 1698
Fig. 5. Fluid-dynamic results as a function of the bed height.
¯uidisation is related to the velocity and Reynolds number
required to attain minimum ¯uidisation.
The temperature pro®le along the bed does not show any
modi®cations 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 basi-
cally due to the heat transfer coef®cients between both parts
and the coal particles which are uniformly distributed along
the bed.
The in¯uence 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 coef®cients presented in the
¯uidisation conditions. The temperatures drop at the feed
point due to the energy necessary for the drying and
devolatilisation processes. The gasi®cation process is
presented through the bed height but it has a different
behaviour after the feed point, where the H
2
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 CoÂdigo No. 1118-06-
192-95, BogotaÂ, Colombia), and the MGC model are
shown. The input data for the MGC program were changed
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1699
Fig. 6. Temperatures and molar composition as functions of the bed height.
according to the conditions of the UN reactor, and the coal
characterisation (Tables 5±7) 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 proce-
dures at the laboratories of the Universidad de Antioquia
(A. Ocampo et al., 2000. Proyecto COLCIENCIAS CoÂdigo
No. 1118-06-192-95, BogotaÂ, Colombia).
The pilot gasi®cation plant of ¯uidised coal bed at the
Universidad Nacional-Medellõ Ân is made of the following
parts: The gasi®cation reactor, air compressor, air
preheated, a small electric boiler, a feeding system of the
mixture coal±lime,a combustion system of propane, an
elimination system of particulate material and a chromato-
graph on line for the analysis of gases.
The ¯uidised bed gasi®cation 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 H
2
molar composition, due to the fact that the
devolatilisation rates were not changed for each coal,
due to the dif®culty of ®nding data for Colombian
coals. This is a research project at the Universidad Ponti-
®cia 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) 1687±1702 1700
Fig. 7. Comparison between MGC and experimental data.
6. Conclusions
We have developed a gasi®cation 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
data thus proving the ef®ciency 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.
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 JoseÂ
Caldas), MINERCOL (Minerales de Colombia), Universi-
dad Ponti®cia Bolivariana, Universidad Nacional-Medellõ Ân
and Universidad de Antioquia for their logistic and
economic support. Alonso Ocampo, Erika Arenas, John
Jairo Ramirez, Jorge Espinel, Carlos LondonÄo, Leonardo
Velasquez and J. Fredy Escobar who helped with the experi-
ments at the UN reactor, to Fannor Mondragon for the reac-
tion 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 acknowledge-
ments.
F. Chejne, J.P. Hernandez / Fuel 81 (2002) 1687±1702 1701
Table 5
Proximate and elemental analysis of coal
Titiribõ Â coal (%) Venice coal (%)
Moisture 2.6 9.3
Volatile material 41.8 40.0
Fixed coal 54.1 44.8
Ash 1.5 5.9
Coal density
X Titiribõ Â coal: 1250 kg m
23
X Venice coal: 1328 kg m
23
X Lime: 2700 kg m
23
Element Titiribõ Â coal (%) Venice coal (%)
C 75.28 64.95
H 5.36 5.33
N 1.82 1.95
O 15.67 21.46
S 0.37 0.41
Table 6
Particle size distribution
Grid Diameter (mm) Differential analysis (%)
Titiribõ Â coal Venice coal Lime
14 1.412 1.08 1.82 0.02
16 1.180 28.53 33.36 0.08
20 0.850 12.70 12.83 31.76
25 0.710 28.18 27.95 22.97
30 0.595 10.90 10.43 41.59
50 0.295 17.57 13.30 2.40
Collector ± 1.04 0.31 1.17
Average particle diameter (mm) 0.62 0.68 0.64
Table 7
Operation conditions and results
Exp. N
0
1 2 3 4 5 6
Coal feed (kg h
21
) 8.0 8.0 8.0 8.0 8.0 6.6
Air supply (kg h
21
) 21.9 17.0 19.4 21.9 28.4 14.8
Lime feed (kg h
21
) 0.8 0.8 0.8 0.8 0.8 0.66
Steam supply (kg h
21
) 4.6 4.6 4.6 4.6 4.6 4.0
Air and steam temperature
at entrance (8C)
420 413 422 435 368 336
Temperature of reactor (8C) 855 812 841 866 826 829
H
2
(%) 8.53 8.84 9.63 7.88 6.48 10.80
CO
2
(%) 19.31 18.38 14.40 15.60 14.86 21.59
N
2
(%) 60.37 61.10 64.62 64.52 71.54 56.60
CH
4
(%) 0.84 1.07 1.34 1.01 1.29 0.86
CO (%) 10.94 10.59 9.97 10.94 5.80 10.14
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