User's Manual For Computer Simulation and Design of The Moving-Bed Coal Gasifier. Final Report

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User's manual for computer simulation and design of the moving-bed coal
gasiﬁer. Final report
Article · January 1982

DOI: 10.2172/6422177
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3 authors, including:
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Institute of Applied Energy
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DOE/MC/16474-1390
(DE83009533)
Distribution Category UC-90e
USER'S MANUAL FOR COMPUTER SIMULATION AND

DESIGN OF THE MOVING BED COAL GASIFIER
F i n a l Report Task Order No. 41
BY
C . Y . Wen, H. Chen, M. Onozaki

Department of Chemical Engineering
West Virginia University
Morgantown, W. Va. 26505
January 1982
Prepared For
United S t a t e s Department of Energy

Morgantown Energy Technology Center
Morgantown, West V i r g i n i a
Under Contract No, DE-AT21-79MC16474

DISCLAIMER
This report was prepared as an account of work sponsored by an

agency of the United States Government. Neither the United States
Government nor any agency Thereof, nor any of their employees,
makes any warranty, express or implied, or assumes any legal
liability or responsibility for the accuracy, completeness, or
usefulness of any information, apparatus, product, or process
disclosed, or represents that its use would not infringe privately
owned rights. Reference herein to any specific commercial product,
process, or service by trade name, trademark, manufacturer, or
otherwise does not necessarily constitute or imply its endorsement,
recommendation, or favoring by the United States Government or any
agency thereof. The views and opinions of authors expressed herein
do not necessarily state or reflect those of the United States
Government or any agency thereof.
DISCLAIMER
Portions of this document may be illegible in

electronic image products. Images are produced
from the best available original document.
ABST R4CT
A computer model o f countercurrent ~ o s - i n gbed coal g a s i f i e r developed
p r e v i o u s l y has been updated. This manual ? r e s e n t s i n d e t a i l how t h e computer
program developed i s used. The unique f e a t u r e o f t h e p r e s e n t g a s i f i e r model
i s t h e treatment o f t h e p y r o l y s i s o f c o a l . The e s t i m a t i o n o f product gas
and t a r d i s t r i b u t i o n s during d e v o l a t i l i z a t i o n i s u s u a l l y d i f f i c u l t . I n addi-
t i o n , t a r and high molecular hydrocarbons produced d u r i n g d e v o l a t i l i z a t i o n
may be subsequently cracked and r e a c t e d i n t h e vapor phase i n t h e presence o f
char aqd minerals. A semi-empirical appnac:? i s taken i n t h e p r e s e n t model
t o r e p r e s e n t t h e p y r o l y s i s zone o f ti12 be2. The p y r o l y s i s r e a c t i o n s a r e rep-
r e s e n t e d by t h r e e simple chemiczl r e z c t i c m : d e v o l a t i l i z a t i o n , c r a c k i n g and
carbon d e p o s i t i o n x i t h e m p i r i c a l l y estinizz?? r e a c t i o n r a t e c o n s t a n t s . The
andunz o f gzs z:? 73: formed is e s t i z t e C 3 z z d on t h e s e r e a c t i o n s t o g e t h e r
. r i t h t h e t r z x 2 c r 2rocesses t z k i x g ; l x s .;L=:?in a i d around coal p a r t i c l e s .
Since tr.5 fizs r e q u i r e d f o r divolarr,r:zyion

.- i s much s h o r t e r t h a n t h a t
. -. - . .
r e q u i r e d f o r gzs:z:cation, t h e :?el$: 3 = I?= ze2ded f o r d e v o l a t i l i z a t i o n i s
n e g l i g i b l y s h c ~ . The h e i g h t o f t h ? bed Fs thus composed o f t h e combustion
zone and t h e g z s i c i c a t i o n zone. s an exothermic r e a c t i o n while

Conkustizx i
t h e g a s i f i c a t i o n r e a c t i o n s are endothemLC so t h a t t h e temperature p r o f i l e
along t h e be2 hoight reaches a m a x i m ir. The combustion zone and f a l l s i n
t h e g a s i f i c z t l o n zone.
The g a s i f i c a t i o n r e a c t i o n s a r e a s s m e g t o b e heterogeneous r e a c t i o n s .
For f a s t r e a c t i o n s , d i f f u s i o n i s t h e r a t e c o n t r o l l i n g s t e p while f o r slow
r e a c t i o n s , t h e s u r f a c e r e a c t i o n s within t h e pores o f p a r t i c l e s i s t h e r a t e
contrJl!ing ;;e?. T h e r e f o r ? , t h e n t e s or' z z s i f i c a t i o n r e a c t i o n s used i n t h e
ii
model a r e composed o f two terms, t h e r e a c t i o n term and t h e d i f f u s i o n term.
The computer program developed can be used f o r both simulation and de-
sign. I t can be used t o simulate a g a s i f i e r t o o b t a i n t h e gas product d i s -
t r i b u t i o n s and coal conversion and c a l c u l a t e The r e q u i r e d bed height f o r a
given carbon conversion. A map o f f e a s i b l e o p e r a t i o n ranges can then be
c o n s t r u c t e d f o r t h e optimum design o f a g a s i f i e r .
K i n e t i c parameters f o r t h r e e d i f f e r m r kinds o f c o a l a r e s p e c i f i e d i n t h e
program. However, t h e program users may change t h e s e parameters according t o
t h e guides l i s t e d i n t h e manual i f t h e coal m e d i s d i f f e r e n t . In a d d i t i o n ,
t h e r e a c t i o n r a t e equations may 5 e r e ? l a c e t i f b e t t e r r a t e expressions become
a v a i l ab1e.
I t is important t h a t t h e u s e r c h ~ c k s:hs assumptions, t h e s i m p l i f i c a t i o n s
and t h e l i m i t z t i x s o f t h i s c o p u ~ e pzc3grzz
r b e f o r e applying i n o r d e r t o a s s u r e
. . .
t h a t t h e a p p l i c s b i i i z y of t h e m d ~ 1Is K::L~ th:a range s p e c i f i e d . The
scale-up and e:crs;zlation f n n n a r z a 1 o;.trz;ing c o n d i t i o n s should be done
with cautior! ~ 7 6 if
, p o s s i b l e , v ~ r i L - i e d:r,-zs--rgh a d d i t i o n a l experimentztions.
iii
TABLE OF CO.'*'Ti.'*'TS
Page
ABSTRACT . . . . . . . . . . . . . . . . . . . . . . . . . . . . ii
LIST OF FIGURES . . . . . . . . . . . . . . . . . . . . . . . . . vi
LIST OF TABLES . . . . . . . . . . . . . . . . . . . . . . . . . vii
I . INTRODUCTION . . . . . . . . . . . . . . . . . . . . . . . 1
I1 . MODEL . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
11-1 . Assumptions . . . . . . . . . . . . . . . . . . . . 2
11-2 . P y r o l y s i s . . . . . . . . . . . . . . . . . . . . . 5
11.3 . G a s i f i c a t i o n Reaccioils . . . . . . . . . . . . . . 10
11-3.1. Char-Cx>-gm R?zz:isr~ . . . . . . . . . . . 12
11-j . 2 . C h a r - S t e a R-..a,.-.- --..- . . . . . . . . . . . 13
-.
TT-5.3. Water-Czs S h i e r F.ssstion . . . . . . . . . 14
11-3.4. Hydroger.0 :q.zez : - e x t i o n . .. . . . . . . 15
11-2.5. Char-Car5m- i?ia:i.ie ?.extion ....... 15
11-3.6. Char-Eylr7zrr ? . e ~ z = i m . . .. . . . . . . 16
111. CALCUL-?TI2S PROCEDURES . . . . . . . . . . . . . . . . . . 17
111.1 . Structure of t h e C o m p t e r ?=;gram . . . . . . . . . 17
111.2 . F l o w C h a r t of t h e Conputsl- ? x g r a i i . . ...... 21
TII.2 . K i n e t i c Constants . . . . . . . . . . . . . . . . . 24
IV . ISPUT fi.4T.A . . . . . . . . . . . . . . . . . . ...... 34
v . S.h'I?LE P R O E L 3 1 . . . . . . . . . . . . . . . . . . . . . . 35
Y.1 . Output o f t h e Computer P r ~ g r a z ~. . . . . . . . . . 38
V.2 . I n t e r p r e t a t i o n of Graphs . . . . . . . . . . . . . 35
iv
i.
TABLE OF COSTE.‘;TS ‘:ant. )
Page
VI. APPLICATIOS . U D RANGE OF V A L I D I n ’ . . . . . . . . . . . . . 50
VI-1. Desi,.? ,\lap . . . . . . . . . . . . . . . . . . . . . 50
VI-2. How t o Change Data and Equations in t h e Program . . . 57
VI-;. V a l i d a t i o n o f Range o f X p p i i c z b i l i t y . . . . . . . . 57
SOMENCLATURE .......................... 63
REFERENCES ........................... 65
.AI‘ PEND I XES
A. NOMENCLATURE FOR THE TR0GXY.I . . . . . . . . . . . . . . 67
B. PROGRW LIST . . . . . . . . . . . . . . . . . . . . . . 76
V
LIST OF FIGURES
Page
Figure
11-1. Moving Bed Coal Gasifier .............. 3
11-2. Model of Moving Bed Coal Gasifier . . . . . . . . . 3
111-1. Program Structure . . . . . . . . . . . . . . . . . . 18
111-2. Computer Flow Diagram . . . . . . . . . . . . . . . 22
V-1. Temperature as a Function of Bed Height in

Sample Calculation ................ 42
V-2. CO Concentration as a Function of Bed Height
in Sample Calculation .............. 43
V-3. C02 Concentration as a Function of Bed Height
V-4. 02 Concentration as a Function of Bed Height

V-5. H2 Concentration as a Function of Bed Height
V-6. (3-4 Concentration as a Function of Bed Height

V-7. H20 Concentration as a Function of Bed Height
VI-1. Design Map f o r Moving Bed Coal Gasification
(Casel). .................... 51
(Case2). .................... 52
(Case3). .................... 53
(Case4). .................... 54
(Cases). .................... 55
vi
LIST OF TABLES
Page
Table
11-1. Reaction-Rate Constants for Coal Pyrolysis Model .. 9
111-1. List of Subroutines ................ 19

111-2. Kinetic Constants ................. 25
111-3. Comparison of Simulation Results to Experimental
Results for Arkwright Bituminous Coal . . . . .. 26
Results for Pittsburgh No. 8 Bituminous
Coal ....................... 28

Results for Illinois No. 6 Bituminous Coal . . .. 30

Results for Rosebud Subbituminous Coal . . . .
.. 32
IV-1. Typical Inpt Data ................. 35

'V-1. Output from Sample Calculation ........... 39
V-2. Output from Sample Calculation ............ 40
V-3. Output from Sample Calculation ........... 41
VT-1. Assumed Constants and Equations .......... 58
vii
I. INTRODUCTION
The o b j e c t i v e of t h i s manual i s t o assist program u s e r s i n e f f e c t -
i v e l y u t i l i z i n g t h e computer program that has been developed f o r moving
bed c o a l g a s i f i e r s . The computer program, developed by West V i r g i n i a Univ-
e r s i t y , c o n s i s t s of two f u n c t i o n s - d e s i g n and s i m u l a t i o n , f o r a counter-
c u r r e n t moving bed c o a l g a s i f i e r . One of t h e unique c h a r a c t e r i s t i c s of
the program is t h e c a p a b i l i t y of t h e program t o estimate t h e amount of t h e
t a r formed i n t h e g a s i f i e r . The e s t i m a t i o n of gas and tar formed d u r i n g
p y r o l y s i s is based on a set of chemical r e a c t i o n s and t r a n s p o r t processes
taking place within a p a r t i c l e . This manual i n c l u d e s d e s i g n maps and a
guide t o change t h e parameters and t h e c o n s t a n t s i n t h e program so t h a t
t h e user can apply this program t o v a r i o u s o p e r a t i n g c o n d i t i o n s as w e l l as
the d i f f e r e n t types of c o a l used. This program is written in such a way
t h a t t h e program user can modify t h e b a s i c program t o f i t d i f t e r e n t types
of c o a l e a s i l y .
Although mathematical models are o f t e n used f o r scale-up and optim-
ization as w e l l as extrapolation beyond the range of normal operating
c o n d i t i c n s , t h e user should t a k e extreme c a u t i o n i n applying t h e model
developed here f o r such purposes. Before u s i n g t h e program, t h e assump-
t i o n s , s i m p l i f i c a t i o n s and l i m i t a t i o n s of models should be examined and
c l e a r l y understood.
1
11. MODEL
11-1 Assumptions
The moving bed c o a l g a s i f i e r shown i n F i g u r e 1-1 i s a c o u n t e r c u r r e n t
gas-solid r e a c t o r . Coal i s f e d t o t h e top o f t h e g a s i f i e r and undergoes
d e v o l a t i l i z a t i o n f i r s t e v o l v i n g t a r and gases. The remaining char (here
r e p r e s e n t e d by C) reacts w i t h gases i n t h e r e a c t i o n zone i n which t h e
following reactions t a k e p l a c e :
1
1. c + y o2 * (2 - -Y2) co + 2
(-
Y - 1) co2
2. C + H20 + CO + H2
3. H20 + CO H2 + C02
4. 4 + s o2 + 4 0
5. c + co2 * 2 co
6. C + 2 % * C E 4
The following assumptions are made i n t h e model
1. Gas in t h e r e a c t o r c o n s i s t s of CO, C02, 3,H20, HZS, N2 (including
Ar) and CH4. The amount of C H and C H is normally less t h a n 12

2 4 2 6
and t h e r e f o r e combined i n t o cI14.
2. Temperatue and gas composition are uniform a l o n g t h e r a d i a l d i r -
ection. (Flat profiles)
3. Coal and gas f l o w as p l u g flow.
4. D e v o l a t i l i z a t i o n takes p l a c e s e p a r a t e l y from o t h e r r e a c t i o n s .
The g a s i f i e r m d e l i s t h e r e f o r e composed of two s e c t i o n s , as
shown i n Figure 1-2. Since d e v o l a t i l i z a t i o n t a k e s place i n a
r e l a t i v e l y s h o r t time (an o r d e r of seconds) a s compared w i t h t h e
t o t a l r e s i d e n c e t i m e of c o a l i n t h e g a s i f i e r (an o r d e r of minutes
3
Raw
Product
coal
+-?
----
Drying
- -1
Devolatili zat iod
coke
Gasification Reaction
section
Reduction
grate,
(ASH*NBURNED (OXYGEN+STE AM )
CARBON) OR
CAlR + STEAM )
FIGUW 1-2
FIGURE 1-1 MODEL OF MOVING BED
&VING BED CQAL GASIFIER COAL GASIFIER
4
t o hours), i t i s f u r t h e r assumed t h a t t h e l e n g t h of t h e devol-
a t i l i z a t i o n s e c t i o n is n e g l i g i b l e . The l e n g t h of t h e r e a c t i o n
s e c t i o n is t h e r e f o r e e q u a l t o t h e l e n g t h of t h e g a s i f i e r .
5 . Volumetric r e a c t i o n r e p r e s e n t s a l l gas-solid r e a c t i o n s except
combustion which i s according t o t h e s h r i n k i n g c o r e model.
6. Gas temperature is t h e same as s o l i d temperature a t every p o i n t
in t h e g a s i f i e r ( i . e . h e a t t r a n s f e r between gas and s o l i d is
instantaneous).
7. Temperature a t t h e bottom o f t h e g a s i f i e r i s e q u a l t o t h e i n l e t
temperature of t h e gas mixture.
8. The h e a t t r a n s f e r c o e f f i c i e n t and t h e g a s i f i e r w a l l temperature
are constant.
9. A l l elemental hydrogen. oxygen. n i t r o g e n and sulfur i n c o a l i s
r e l e a s e d d u r i n g d e v o l a t i l i z a t i o n ; and t h e r e f o r e , t h e char formed
c o n t a i n s o n l y carbon and ash.
10. The t o t a l amount of d e v o l a t i l i z e d carbon i s s p e c i f i e d by t h e
program user i n accordance w i t h t h e t y p e of c o a l f e d and i s
independent of t h e o p e r a t i n g c o n d i t i o n s .
11. Elemental n i t r o g e n i s d i s t r i b u t e d among t a r and v o l a t i l e gas i n
p r o p o r t i o n t o t h e i r amount.
12. The C:H:O r a t i o i n t a r i s t h e s a m e as t h a t i n t h e o r i g i n a l c o a l .
13. 811 n i t r o g e n i n v o l a t i l e gas a p p e a r s as n i t r o g e n gas, and a l l

s u l f u r a p p e a r s as H S. Composition of t h e remaining v o l a t i l e gas
2
is t h e same as t h a t of t h e e x i t gas from t h e r e a c t i o n s e c t i o n w i t h
t h e amount of hydrogen gas a d j u s t e d t o s a t i s f y m a t e r i a l balance.
14, A l l of t h e a d d i t i o n a l g a s evolved d u r i n g d e v o l a t i l i z a t i o n i n t h e
presence of hydrogen (hydropyrolys4.s) is methane.

15 , Devolat i l i z a t i o n is t h e r m a l l y n e u t r a l .
16. The g a s i f i e r p r e s s u r e is c o n s t a n t .
11-2 Pyrolysis
When heated t o high temperatures, c o a l decomposes and produces 7101-
a t i l e s which c o n s i s t of a mixture of combustible g a s e s , carbon d i o x i d e ,
water vapor and tar. The degree of c o a l d e v o l a t i l i z a t i o n depends n o t
o n l y on t h e type of c o a l b u t a l s o on t h e o p e r a t i n g c o n d i t i o n s , such as
t h e h e a t i n g rate, temperature and p r e s s u r e .
Desai and Wen (3) used e q u a t i o n s p r e s e n t e d by Gregory and L i t t l e j o h n
(9) t o estimate v o l a t i l e y i e l d . However, Gregory and L i t t l e j o h n ' s e q u a t i o n s
were c o r r e l a t e d w i t h o u t t a k i n g i n t o c o n s i d e r a t i o n t h e e f f e c t o f t h e p a r t -
i c l e s i z e and t h e temperature between t h e c o r e and t h e s u r f a c e .
Later, Wen and Chen ( 2 6 ) proposed a new mathematical model f o r
s i n g l e - p a r t i c l e c o a l p y r o l y s i s in an inert atmosphere based on t h e comb-
i n a t i o n of chemical r e a c t i o n s and t r a n s p o r t p r o c e s s e s , Wen and Chen's
model is adopted h e r e t o estimate t h e amount of t a r and gas formed d u r i n g
t h e pyrolysis.
Three chemical r e a c t i o n s are a s s m d t o o c c u r simultaneously w i t h i n
a coal p a r t i c l e which is undergoing p y r o l y s i s . These are d e v o l a t i l i z a t i o n ,
c r a c k i n g and d e p o s i t i o n :
* Devolatilization
Coal
kl
X1 tar + (1 - XI) char
* Cracking
k2
Tar 4 product gas
6
* Deposition
k
T a r 4char
The products of p y r o l y s i s are c a t e g o r i z e d as char, t a r and gas. C h a r is
defined as u n d i s t i l l a b l e material which remains in t h e form of s o l i d s .
T a r is defined as t h e d i s t i l l a b l e l i q u i d which has a molecular weight
l a r g e r than C6. Gas is d e f i n e d as t h o s e components l i g h t e r t h a n C6,
Le. CO, cH4, C02, C2H6, H20, etc. Both tar and g a s occur in t h e form
of vapor a t t h e g a s i f i e r t e m p e r a t u r e when c o a l is pyrolyzed. All of t h e
rates of r e a c t i o n s are assumed t o be f i r s t o r d e r w i t h r e s p e c t t o t h e
c o n c e n t r a t i o n o f reactants, and rate c o n s t a n t s are expressed in Arrhenius
form. The rates o f f o r m a t i o n of tar, product g a s , and inert gas can
then be expressed as:
Rtar ‘1 ‘caal - oc2 + k3) . Ctar

landRinert gas = 0)
Rgas k2 ‘tar
MASS TRANSFER
The c o a l p a r t i c l e can b e c o n s i d e r e d as a porous sphere, which r e t a i n s
i t s i n t e g r i t y w h i l e p y r o l y s i s r e a c t i o n proceeds. The conservation e q u a t i o n
f o r t h e gaseous s p e c i e s , i, i n s i d e t h e p a r t i c l e having a mass c o n c e n t r a t t o n ,
can be formulated as:

cis
L . .
~
. . .
7
-i -aa t (r2 Ni) = Ri

r2
where Ri is t h e r a t e of g e n e r a t i o n of t h e species i due t o the chemical
reactions.
N is t h e mass f l u x of t h e s p e c i e s i and can be expressed as t h e sum

i
of the rate of d i f f u s i o n i n t h e r a d i a l d i r e c t i o n p l u s b u l k flow through
t h e pores. Thus,
Ni c -D
eff,i ar + W i Z1N f
Wi, t h e weight f r a c t i o n of t h e s p e c i e s i in t h e gas phase, can be ex-
pressed as:
The s o l i d c o n c e n t r a t i o n , C,,A which i s n e c e s s a r y f o r c a l c u l a t i n g t h e
r e a c t i o n rate R can be obtained from t h e material b a l a n c e e q u a t i o n as:

i'
dCi
-I
dt Ri
The c o n s e r v a t i o n e q u a t i o n f o r t h e gaseous s p e c i e s i a c r o s s the g a s
film can be w r i t t e n as:
where Ci' and Ci,b are t h e c o n c e n t r a t i o n s o f t h e gas s p e c i e s i a t t h e

¶S
p a r t i c l e s u r f a c e and a t t h e bulk gas stream o u t s i d e , r e s p e c t i v e l y .
Here k is t h e mass-transfer c o e f f i c i e n t a c r o s s t h e gas f i l m and can

gi
be estimated from an a p p r o p r i a t e mass-transf e r c o r r e l a t i o n .
HEAT TRANSFER
The energy-balance equation f o r t h e p a r t i c l e i s d e r i v e d by t a k i n g
8
i n t o account convective, r a d i a t i v e , and conductive h e a t t r a n s f e r w i t h t h e
h e a t i n g devices and t h e h e a t of r e a c t i o n of t h e p y r o l y s i s process:
‘ps ’9
. - dT
=-
dt
3
ro hc(Tw - T) +-3aFe
r CTW
4 - T4) +-3 h
0
ciHiRi
where m r e p r e s e n t s t h e f r a c t i o n of t h e s u r f a c e a r e a of t h e p a r t i c l e in
c o n t a c t w i t h t h e h e a t i n g element, and Tv i s t h e temperature of t h e h e a t i n g
element. H is assumed t o be zero.

i
The mass-transfer e q u a t i o n s and the h e a t - t r a n s f e r equations d i s c u s s e d
above can be solved numerically based on the following i n i t i a l and bound-
ary conditions:
t = 0, Ci = Cio, and T = To
and r = r
0’ ci = cis
WEIGHT-LOSS CALCULATIONS
The observable phenomena f o r p y r o l y s i s are p a r t i c l e weight loss, WL,
and product d i s t r i b u t i o n . The amount of t a r and gas formed a t any t i m e ,
t , can be estimated by i n t e g r a t i n g t h e mass f l u x f o r t a r and gas generated
by t h e p a r t i c l e for a given time interval:
The t o t a l w e i g h t l o s s of t h e p a r t i c l e can be c a l c u l a t e d e i t h e r by t h e
a d d i t i o n of t h e weight l o s s of t a r and g a s o r by t h e s u b t r a c t i o n of t h e
weight of unreacted c o a l and c h a r remaining i n t h e p a r t i c l e during pyro-
l y s i s , from t h e o r i g i n a l wieght of t h e c o a l . Thus,

9
T o t a l weight l o s s =
( O r i g i n a l weight of c o a l ) - (Weight of unreacted
coal) - (Weight of c h a r formed)
DETERMINATION OF RATE CONSTANTS

The p y r o l y s i s d a t a of Anthony and Howard (1, 2) f o r bituminous c o a l
and t h o s e of Suuberg e t a l . (20) f o r l i g n i t e were used t o determine t h e

r e a c t i o n - r a t e c o n s t a n t s f o r t h e d e v o l a t i l i z a t i o n s t e p and t h e d e p o s i t i o n
step. The cracking-reaction rate c o n s t a n t s f o r bituminous and subbitum-
inous c o a l and l i g n i t e w e r e chosen on t h e b a s i s of t h e product-
d i s t r i b u t i o n d a t a of Solomon (18, 19). The reaction-rate constants
obtained f o r d i f f e r e n t ranks of c o a l s are t a b u l a t e d i n Table 11-1.
Table 11-1
Reaction-Rate Constants f o r Coal Pyrolysis Model
React ion- Bituminous Subbituminous

Lignite
rate c o n s t a n t coal coal
~~ ~ ~~~~~
k10 (l/sec> 1.1 io5 7.5 x io4 5.1 io4

5 0 (cal /g-mle) 2 1,200 18,700 16,200
k,, (l/sec) 9.7 io9 3.5 x 1 o l 0 8 x 10’’
E20 (cal/g-mole) 29,000 27,750 26,500

kX ( l / s e c ) 5.3 lo4 2.5 io4 1.1 io3
(cal/g-mle) 7,000 5 500 4 000
The amount of t a r formed in t h e d e v o l a t i l i z a t i o n s t e p , Xi, can be c o r r e l -
a t e d with t h e v o l a t i l e m a t t e r c o n t e n t (based on d r y , ash-free c o a l ) for

LO
v a r i o u s types of c o a l as follows: 9
Bituminous and subbituminous c o a l s : X1 = 1.30 ( V . M . ) + 0.025

Lignite : X1 = 0.95 @.M.) + 0.025
This model is u s e f u l f o r p r e d i c t i n g t h e amounts of tar and g a s produced
d u r i n g p y r o l y s i s in c o a l g a s i f i e r s .
Estimation of v o l a t i l e product composition i s d i f f i c u l t . Using
assumptions 10 t o 14, t h e gas composition and h y d r o p y r o l y s i s are cal-
c u l a t e d i n t h e program. The amount of d e v o l a t i l i z e d carbon should be
s p e c i f i e d by t h e program user i n accordance w i t h t h e t y p e of c o a l employed,
and p a r t i c l e weight l o s s by p y r o l y s i s w i t h o u t hydropyrolysis can be cal-
c u l a t e d by Subroutine DEVOL. I n e s t i m a t i n g t h e amount of t a r and g a s

formed d u r i n g t h e p y r o l y s i s s t a g e , t h e temperature must be between 4OO0C
and 1000°C w h i l e t h e p r e s s u r e must b e between 0.01 a t m and 35 atm.
11-3 G a s i f i c a t i o n Reactions
In o r d e r t o simulate t h e r e a c t i o n s e c t i o n , d i f f e r e n t i a l e q u a t i o n s
w i t h r e s p e c t t o d i s t a n c e are set up f o r each of t h e e i g h t v a r i a b l e s con-
s i d e r e d in t h e p r o s a m , namely, flow rates o f c h a r , CO, C02, 02, H2, CH4,
H 0 and temperature. For example, f o r t h e temperature and the molar f l o w

2
rate of CO, t h e d i f f e r e n t i a l e q u a t i o n s have t h e f o l l o w i n g form:
6
(p Cp U A) = A C Hi Ri -h IT D (T - Tw)
i-1
where D is t h e diameter of t h e g a s i f i e r , T i s t h e w a l l temperature, h is

W
the heat t r a n s f e r c o e f f i c i e n t , H i s t h e heat o f r e a c t i o n o f r e a c t i o n i,

i
11
R is t h e rate of r e a c t i o n i, A is t h e c r o s s - s e c t i o n a l area of t h e g a s i -
i
f i e r , C i s t h e h e a t c a p a c i t y of bed naterials, p i s t h e d e n s i t y of bed
P
materials, U i s t h e s u p e r f i c i a l l i n e a r v e l o c i t y and 7 i s the mlar
co
flow rate of CO. The rates of v a r i o u s g a s i f i c a t i o n r e a c t i o n s , R i are
expressed depending on t h e rate c o n t r o l l i n g s t e p s .
The char-gas r e a c t i o n s are heterogeneous, following volumetric re-

a c t i o n and s u r f a c e r e a c t i o n . In the v o l u m e t r i c r e a c t i o n , t h e gas can
q u i c k l y d i f f u s e i n t o t h e p a r t i c l e s and t h e r e a c t i o n can t a k e p l a c e through-
o u t t h e i n t e r i o r of t h e particle. For s u r f a c e r e a c t i o n s , t h e r e a c t i n g gas
does not p e n e t r a t e i n t o t h e p a r t i c l e s b u t is confined a t t h e s u r f a c e of
t h e "shrinking c o r e of unreacted s o l i d " (22). Generally, t h e volume
r e a c t i o n occurs when chemical r e a c t i o n is slow compared t o d i f f u s i o n
while t h e s u r f a c e r e a c t i o n o c c u r s when t h e chemical r e a c t i o n is very f a s t ,
and d i f f u s i o n is t h e r a t e c o n t r o l l i n g s t e p . In t h e char-gas r e a c t i o n s ,
the burning of char is t h e f a s t e s t among t h e char-gas r e a c t i o n s t a k i n g
place i n a gasifier. Therefore it is n e c e s s a r y t o c o n s i d e r d i f f u s i o n
and t o apply an unreacted-core s h r i n k i n g = d e l t o t h e char-oxygen re-
action. The r e a c t i o n rate c o n s i d e r i n g g a s f i l m d i f f u s i o n , a s h d i f f u s i o n
and chemical r e a c t i o n is s h a m as:
1
Rate =
+-+- 1 8 1 - (Pi - p;>
kfilm P Y2 kash
S
where kf ilm is t h e gas f i l m d i f f u s i o n c o e f f i c i e n t , ks i s t h e chemical
reaction constant, k is t h e a s h d i f f u s i o n c o e f f i c i e n t , Pi is t h e p a r t -
ash
ial p r e s s u r e of r e a c t a n t i and P; is t h e back r e a c t i o n e q u i l i b r i u m
p r e s s u r e of r e a c t a n t i.
12
11-31 Char-Oxygen Reaction (Reaction 1)
The s t o i c h i o m e t r i c c o e f f i c i e n t e q u a t i o n of char-oxygen r e a c t i o n can be
expressed a s :
c
1
i-jj o2 * ( 2 - y2) co + (-Y2 - 1) co2
The s t o i c h i o m e t r i c c o e f f i c i e n t "Y" i n t h e r e a c t i o n shown above depends on
the temperature and p a r t i c l e diameter, a s w e l l as t h e type of coal. Wen
and Dutta ( 2 4 ) proposed a c o r r e l a t i o n f o r a rough e s t i m a t i o n of "Y" by a
linear i n t e r p o l a t i o n between small and l a r g e p a r t i c l e s i z e s . The value
of "Y" ranges from zero t o one. For l a r g e p a r t i c l e s (>lmm) t h e v a l u e of
Y is close t o one.
F i e l d et a l . (7) presented a chemical r e a c t i o n rate and gas f i l m
d i f f u s i o n c o n s t a n t s for t h e char-oxygen r e a c t i o n . Desai and Wen (3)
s t u d i e d t h e char-oxygen r e a c t i o n without c o n s i d e r i n g t h e a s h dif -

fusion. In t h e moving bed g a s i f i e r , c o a l p a r t i c l e s i z e s are of t h e o r d e r
of 10 mm, and i n most cases, t h e gas f i l m and a s h d i f f u s i o n s are t h e r a t e
controlling steps. T h e r e f o r e t h e rate e q u a t i o n shown below c o n s i d e r i n g
gas f i l m and a s h d i f f u s i o n resistances w i t h o u t r e a c t i o n resistance are
adopted i n t h e program: (22)
0.292 4 . 2 6 (T/18OO)'*"/(dP T)
kfilm
2.5
kash kfilm ' €p cy/(1 - Y)>
Y = tcore/rparticle
where R1 = the r e a c t i o n r a t e (gm-mole/cm3 sec)

13
E = p o r o s i t y of a s h (-)
P
kf ilm = mass t r a n s f e r c o e f f i c i e n t f o r g a s f i l m d i f f u s i o n
(gm-mo1e/cm3 sec atm)
k = mass t r a n s f e r c o e f f i c i e n t f o r a s h d i f f u s i o n
ash
(gm-mo~e/cm~ sec atm)
'core = average r a d i u s of s h r i n k i n g u n r e a c t e d c o a l p a r t i c l e s (cm)
= a v e r a g e r a d i u s of f e e d c o a l p a r t i c l e s (cm)
'particle
11-3-2 Char-Steam Reaction (Reaction 2)
The char-steam r e a c t i o n is r a t h e r slow when compared t o o t h e r re-

a c t i o n s occuring i n a g a s i f i e r . This endothermic r e a c t i o n along w i t h t h e
char-carbon d i o x i d e reaction f o l l o w s the "volumetric r e a c t i o n " and con-
t r o l s t h e maximum temperature. Therefore, t h e k i n e t i c s of t h i s r e a c t i o n
are v e r y important.
Wen (23) proposed a simple rate e x p r e s s i o n shown as follows:
where [C] = c o n c e n t r a t i o n of c h a r
k = t h e e q u i l i b r i u m c o n s t a n t of t h e r e a c t i o n
eq
%= t h e rate c o n s t a n t p e r u n i t volume
I n t h e program, t h e f o l l o w i n g e x p r e s s i o n s based on t h e above e q u a t i o n are
used :
* = P PCO/exp (17.29 - 16330/T)

'H20 HZ
where R = the r e a c t i o n rate (g-mol/cm3 sec)
2
14
= the reaction r a t e coefficient (l/atm sec)

ko2
E2 = t h e a c t i v a t i o n energy f o r t h e r e a c t i o n ( c a l / g - m l )
The v a l u e s of kO2 and E are d i f f e r e n t f o r d i f f e r e n t forms of c h a r s ( 5 , 6,

2
8, 10, 11, 12). In this program three sets o f kinetic c o n s t a n t s f o r d i f -
f e r e n t ranks of coals are p r e s e n t e d . These c o n s t a n t s are l i s t e d i n 111-3
and a r e determined from experimental d a t a ( 4 ) . Since t h e char-steam
r e a c t i o n is a f f e c t e d by d i f f u s i o n through p o r e s of char f o r temperatures
above 1200°C (10, 13, 1 4 ) , the above rate e x p r e s s i o n should not b e used
when the temperature exceeds 1200DC.
11-53 Water-Gas S h i f t Reaction (Reaction 3)
This r e a c t i o n is q u i c k , e s p e c i a l l y i n t h e presence of a c a t a l y s t .
Most water-gas s h i f t r e a c t o r s employ an iron-base or c h r o m i m b a s e c a t a l y s t
t o produce hydrogen from CO and H20. Desai and Wen (3) used a second
o r d e r r a t e e x p r e s s i o n developed by Moe (15) t o d e s c r i b e t h i s r e a c t i o n .
Singh and Sarah (17) a l s o proposed a f i r s t o r d e r r a t e e q u a t i o n t a k i n g into
account t h e e f f e c t of temperature, pressure, a g e of c a t a l y s t , and H2S
c o n t e n t i n t h e r e a c t i n g gas on a c a t a l y s t .
By assuming a c o r r e c t i o n f a c t o r , b, which r e p r e s e n t s t h e r e a c t i v -
i t y of a s h in t h e char as a c a t a l y s t , t h e f o l l o w i n g e q u a t i o n s were used
i n the program:
Rg = b 2.877 x lo5 x exp (-27760/RT)
OC'( %,O - 'C02 %,/k~gs) 'ash 'c
- P0.5-P/ 250 (' - %ed ) exp (-8.91 + 5553/T)

kwgn - exp (-3.6890 f 7234/1.8 T)
IS
where R3 = t h e r e a c t i o n r a t e (g-mol/cm3 sec)
k = t h e e q u i l i b r i u m c o n s t a n t of t h e water-gas s h i f t r e a c t i o n
b -
wgs
t h e c o r r e c t i o n f a c t o r t a k i n g i n t o account t h e relative react-
i v i t y of a s h t o t h e iron-base c a t a l y s t .
I n t h i s program three d i f f e r e n t c o r r e c t i o n f a c t o r s , b, were used. They
are l i s t e d in Table 111-1.
11-3-4 Hydrogen-Oxygen Reaction (Reaction 4 )
This r e a c t i o n i s extremely f a s t , p a r t i c u l a r l y i n t h e presence of
minerals t h a t can act as c a t a l y s t s . Therefore, i t i s assumed t h a t no
hydrogen e x i s t s in t h e presence of oxygen. Although some i n v e s t i g a t o r s
s i m u l a t i n g g a s i f i e r s ( 3 , 27) n e g l e c t e d t h e hydrogen-oxygen r e a c t i o n , t h i s
r e a c t i o n was included i n t h e program. Using t h e f o l l o w i n g r e a c t i o n r a t e
expression, a good c o n c e n t r a t i o n d i s t r i b u t i o n curve h a s been obtained.
B4
= 3 10" exp (-16OOO/RT) (P
0,
/82.06 - T)Oo3
L
@ /82-06 T)Oo5 ha.
=2
w h e r e R4 = the r e a c t i o n rate ( g m - ~ l e / c m 3 sec)
= t h e porosity of t h e bed (-)
11-3-5 Char-Carbon Dioxide Reaction (Reaction 5 )
G g s i f i c a t i o n of carbon by carbon d i o x i d e i s somewhat analogous
t o steam g a s i f i c a t i o n : 2 mols of CO are made from 1 m o l of reactant gas,
l e a d i n g q u a l i t a t i v e l y t o t h e same c o n c l u s i o n drawn f o r steam g a s i f i -

co2
c a t i o n about t h e e f f e c t of temperature and p r e s s u r e . Wen and Tone (21)
suggested t h a t t h e r e a c t i o n rate seems t o obey t h e Langmuir type adsorp-
t i o n r e l a t i o n and t o b e a f i r s t o r d e r r e a c t i o n w i t h r e s p e c t t o CO at a
2
16
0
low CO p a r t i a l p r e s s u r e and a t a temperature below 1300 C .
2
Three sets of r e a c t i o n c o e f f i c i e n t s and apparent a c t i v a t i o n e n e r g i e s
are used based on t h e f o l l o w i n g e q u a t i o n s similar t o t h e r a t e e q u a t i o n used
for carbon-steam r e a c t i o n .
* = P /exp (20.92 - 202'80/T)

pco2 cG2
where R5 = the r e a c t i o n rate (g-mole/cm3 sec)
ko5 = t h e r e a c t i o n r a t e c o e f f i c i e n t ( l / a t m sec)
E5 = t h e a c t i v a t i o n energy f o r the r e a c t i o n ( c a l / g - m l e )
11-3-6 Char-fIydrogen Reaction (Reaction 6 )
The r e a c t i o n of c h a r and hydrogen is exothermic and produces mainly
methane. This r e a c t i o n is very slow when t h e hydrogen p a r t i a l p r e s s u r e
and temperature are low. A t high hydrogen p a r t i a l p r e s s u r e s and a t temp-

0
eratlires above 700 C, t h e rate of t h i s r e a c t i o n becomes a p p r e c i a b l e .
W e n and Huebler (20) proposed e m p i r i c a l e q u a t i o n s f o r t h e rates of
first and second s t a g e h y d r o g a s i f i c a t i o n . The i n i t i a l phase of r e a c t i o n
between hydrogen and c o a l I s r a p i d and h a s been c o n s i d e r e d i n t h e devol-
a t i l i z a t i o n section in the gasifier. The r e a c t i o n of hydrogen w i t h t h e
remaining c h a r i s much slower. In t h i s program t h e f o l l o w i n g r a t e exp-
r e s s i o n s are used:
R6 = exp (-7.087 - 8078/T) (Pa -

2
p
H2
* - [P
m4
/exp (-13.43 + 10100/T)lo'5
111. CAL CULATIQN PF3 C EDURES
111-1. S t r u c t u r e o f t h e computer program
The computer code c o n s i s t s o f t h e main program, eleven o r i g i n a l sub-
routines and t h r e e l i b r a r y subroutines. The s t r u c t u r e o f t h e computer
program is shown i n Figure 111-1, and t h e f u n c t i o n s o f t h e subroutines a r e

l i s t e d i n Table 111-1.
Shown i n Figure 1-2 are t h e c o n d i t i o n s o f t h e i n l e t gas and t h e coal
feed. The amount o f ash i s s p e c i f i e d by t h e proximate a n a l y s i s . The
boundary value problem can be solved by first assuming a value f o r t h e car-
bon flow r a t e i n t h e s o l i d output and t h e n u s i n g t h e f o u r t h o r d e r Runge-
Kutta method t o s o l v e t h e r e s u l t i n g i n i t i a l v a l u e problem from t h e bottom
t o t h e top o f t h e reaction section. The secant method i s used t o a d j u s t
t h e assumed value u n t i l t h e c a l c u l a t e d flow r a t e o f s o l i d i n p u t i n t o t h e
r e a c t i o n s e c t i o n matches t h e p r e s c r i b e d flow r a t e (see assumption 1 0 ) .
For t h e d e v o l a t i l i z a t i o n s e c t i o n o f t h e g a s i f i e r , a s e p a r a t e subrou-
t i n e (DEVOL) is used t o c a l c u l a t e t h e amount o f t a r and gases formed a s a
result o f p y r o l y s i s . The amount i s a f u n c t i o n o f g a s i f i e r p r e s s u r e , mlec-
u l a r weight and t h e temperature o f t h e effluent gas from t h e r e a c t i o n s e c t i o n .

An a d d i t i o n a l amount of d e v o l a t i l i z e d carbon due t o the presence o f hydrogen
(hydropyrolysis) i n t h e vapor phase cannot be e s t i m a t e d a t t h i s time. This
amount m u s t t h e r e f o r e be a u s e r - a d j u s t e d parameter (assumption 1 0 ) .
The program can a l s o be used t o design a moving bed coal g a s i f i e r i f
t h e f r a c t i o n of unconverted carbon i s s p e c i f i e d . The i n i t i a l value problem
can be solved for t h e r e a c t i o n s e c t i o n from t h e bottom upward u n t i l t h e c a l -

c u l a t e d coal input r a t e i s equal t o t h e s p e c i f i e d value. The d i s t a n c e
c a l c u l a t e d i s then t h e r e q u i r e d bed height. In t h i s calculation, iteration
is not required.
18
e,
m
k
p.
4
I
w
w
w
al
k
s!
.rl
LL
Table 111-1. List o f Subroutines
Subroutine Function C o n t r o l l i n g Program Input t o Subroutines Output t o Subroutines
INPUT t o r e a d and p r i n t input Main Program a l l i n p u t d a t a except same as l e f t

data d a t a given by d a t a
s t a t e m e n t s 6 block
data
CPH t o calculate t h e heat Main Program temperature h e a t c a p a c i t y 4 enthalpy

c a p a c i t i e s and e n t h a l p i e s o f each gas
o f gaseous s p e c i e s
~ ~
CPSOL t o Calculate t h e heat temperature, carbon heat c a p a c i t y o f coal

(Furl c t ion) capacity o f coal and ash r a t i o i n
d e v o l a t i l i z e d coal
RATES t o calculate s i x Main Program temperature, gas s i x reaction rates

reaction r a t e s compo s i t ion p a r t i c 1e
diameter and amount
o f combusted carbon
DE VU I .
t o c a l c u l a t e t h e amount Main Program temperature, compo- amount and composition

and composition o f vola- s i t i o n o f c o a l , amount o f t a r and gases
t i l e products o f c o a l f e d and f r a c -
t i o n o f pyrolyzed
v o l a t i l e matter
-DEVOL . t o c a l c u l a t e t h e amount DEVO temperature, compo- amount o f t a r and gas

o f v o l a t i l e products s i t i o n o f c o a l and
amount o f c o a l f e d
-~~~ ~
DFN t o supply t h e d i f f e r e n - DE VO L coefficients of d i f f e r e n t i a1 values

t i a l equations f o r d i f f e r e n t i a l equations
s o l v i n g mass f l u x and
c,
concentration o f species ID
Table 111-1. (continued)
Subroutine Punct ion Control 1i n g Pro gram Input t o Subroutines Output f r o m Subroutines
INIT t o calculate t h e i n i t i a l DE VOL d e v o l a t i l i z a t i o n rate i n i t i a l conditions

conditions f o r solving and c o a l concentration
t h e d i f f e r e n t i a l equations
DFNN t o calculate the coal

con cen t r a t ion
INIT devolatilization r a t e
and coal concentration I change o f coal concen-
tration
CONSTK t o f e t c h t h e r a t e cop- DE VO L type o f coal r e a c t ion r a t e c o e f f i c i e n t s

stants f o r t h r e e kinds and a c t i v a t i o n e n e r g i e s
o f coal f o r pyrolysis
CRECT t o a d j u s t carbon conver- Main Program c a l c u l a t e d carbon con- modified carbon conversion
s i o n by Secant Method version and d i f f e r e n c e
, between assumed and
c a l c u l a t e d values
DEBS t o solve t h e f i r s t o r d e r DE VO L *developed by I n t e r n a t i o n a l Mathematical &

non- 1i n e a r d i f feren t i a1 INIT S t a t i s t i c a l L i b r a r i e s , Inc.
equations by Burlisch-
S t o e r e x t rap0 1a t i on
method
NLDEQS t o solve the f i r s t order Main Program *developed by University o f Waterloo Computing
non-linear d i f f e r e n t i a l Center
equations by Runge- Kut t a
method with f i x e d s t e p -
length
N
tl BAM -- ------ NLDEQS *developed by U n i v e r s i t y o f Waterloo Computing O
Center
FYP LOT
I t o p l o t diagram
I Main Program
21
111-2. Flow c h a r t o f t h e computer program
F i g u r e 111-2 shows t h e computer flow diagram. fieri I N D h a s a v a l u e
of 2, t h e f u n c t i o n o f t h e program i s s i m u l a t i o n , and t h e carbon conversion

has t o be found by t r i a l and e r m r i n t h e pmgram; while I N D is not equal
t o 2, t h e carbon conversion at t h e bottom o f t h e r e a c t o r should be s p e c i f i e d
by t h e user.
MAIN 22
ICALCULATE CONDITIONS AT T H E BOTTOM OF THE GASIFIER I
SOLVE INITIALYALUE O.D.E. BY R K METHOD
Figure 111-2 Computer Flow Diagram

Q 23
1ADJUST xc BY SECA~IT rmou
; CALCULATE DEVOLATlLl ZATl ON PRODUCTS
(1
CALCULATE CUNDlTIO?iS AT THE TOP OF THE GASIFIER
+
PRINT RESULTS AND PLOT CURVES
Figure 111-2 (continued)

24
111-3. Kinetic c o n s t a n t s
The simulation program was used t o determine k i n e t i c c o n s t a n t s . Sim-
u l a t i o n s using oxygen as i n p u t gas were compared with t h e experimental d a t a
f r o m t h e Lurgi P r e s s u r e - g a s i f i c a t i o n p l a n t (4) t o o b t a i n s u i t a b l e k i n e t i c
constants. The experimental d a t a by t h e METC f i x e d bed g a s i f i e r (3) were
used in comparison f o r a g a s i f i e r u s i n g a i r as feed gas.
Four d i f f e r e n t kinds o f coal--Arkwright , P i t t s b u r g h No. 8, I l l i n o i s

No. 6 (Bituminous)and Rosebud--were chosen f o r comparison. Reaction rate
c o e f f i c i e n t s and apparent a c t i v a t i o n e n e r g i e s f o r char-steam and char-
carbon dioxide r e a c t i o n s , t h e c o r r e c t i o n f a c t o r f o r water-gas s h i f t r e a c t i o n
and f r a c t i o n o f v o l a t i l e matter released by p y r o l y s i s were o b t a i n e d by
simulation, as shown in Table 111-2. T a b l e s 111-3 to 111-6 show good agree-
ment between simulation and experiment.
L- . . .
25
Table 1 1 1 - 2 . K i n e t i c Constants
Arkwri ght Pittsburgh I11i n o i s

Pittsburgh No. 8 No. 6 Rosebud
(Bituminous ) (Bituminous ) (Bituminous ) (Subbituminous)
KO*, l/atm sec 600 930 3000 70.0
E2, cal/g-mole 45000 45000 42000 30000
b 0.0068 0.0068 0.0155 0.014
kO5, l/atm sec 600 930 3000 70.0
Es, callg-mole 45000 45000 42000 30000
1.1 x 105 1.1 x 105 1.1 x 105 4

klO, l/'sec 5.1 x PO
ElO, cal/g-mole 21200 21200 21200 16200
9.7 x 10
9
9 . 7 x 10
9 9.7 x 10
9 8 x lo1'
EZ0, cal/g-mole 29000 29000 29000 26500
4
5.3 lo4 5.3 x 10 5.3 x 1 04 1.1 x 10
3
E30, cal/g-mole 7000 7000 7000 4000
F r a c t i o n o f vola- 0.870 0.976 0.919 1.22

t i l e matter re-
l e a s e d by pyroly-
sis
26
Table 111-3. Comparison of Simulation Results to

Experimental Results for Arkwright
Bituminous Coal
Experimental Conditions (3)
Coal feed rate, lbs/hr 1218.0

Proximate analysis of coal, wt %
Moisture, 1.12 Volatile matter, 38.63
Fixed carbon, 52.00 Ash , 8.25
Ultimate analysis of coal, w t %

c, 75.9 H, 5.7 0, 4.9
N, 1.4 s, 2.7 H20, 1.12
Ash, 8.25
Heating value of coal, Btu/lb-wet coal 13860.0
Steam feed rate, lbs/hr 576.0

Air feed rate, lbs/hr 3826.0
Temperature of coal, OF 62.95
Temperature of steam, OF 1072.0

Temperature of air, OF 99.0
Temperature of wall 1253.0
Pressure, psig 90.0
Bed diameter, ft 3.5
Bed height, ft 6.5

Initial coal particle size, inches 0.75
Input Data
Heat transfer coefficient, Btu/ft2 hr *OR 90.0
Bed voidage 0.40
27
Experimental S imul a t ed
Results Results
T o t a l dry product g a s , lbsmole/hr 199.6 200.1
Product gas composition, mole %
co 16.2 16.9
12.2 10.2
coZ
15.7 16.1
HZ
4.7 3.6
CH4
52.f 52.7
N2
0.58 0.52
y2s
Exit steam r a t e , l b mole/hr 17.7* 17.4
Amount of t a r , . l b / h r 15.0 73.8
Temperature o f e x i t gas, OF 1253.0 1169.0
Maximum temperature, "F -- 2380.0
Carbon conversion, % 87.2 87.0
Heating value of dry product gas, Btu/SCF 146.0 145.0

6 5.7 9.5
Heat loss, 10 Btu/hr
*Calculated by material balance of hydrogen

28
Table 111-4. Comparison o f Simulation R e s u l t s t o Experimental

R e s u l t s for P i t t s b u r g h No. 8 Bituminous Coal
Coal f e e d r a t e , l b s / h r 8058.0
Proximate a n a l y s i s o f c o a l , w t %
Moisture, 4.58 Volatile matter, 37.37

Fixed carbon, 50.31 Ash, 7.74
Ultimate a n a l y s i s o f c o a l , w t %
c, 74.2 H, 5.0 0, 4.5
N, 1.4 S, 2.5 HZO, 4.58
Ash, 7.74
Heating value of c o a l , Btu/lb-wet coal 13441.8
Steam f e e d r a t e , 1 b s h 26145. 0
Oxygen f e e d r a t e , lbs/hr 5005.0
Oxygen c o n t e n t , mole r a t i o 0.94
Temperature of c o a l , O F 77.0
Temperature of steam, O F 700.0
Temperature of oxygen, OF 900.0
Temperature of wall, O F 700.0
Pressure, psig 350.0
Bed. diameter, f t 10.0

Bed h e i g h t , f t 10.0
I n i t i a l coal p a r t i c l e s i z e , inches 0.79
Input Data
Heat t r a n s f e r c o e f f i c i e n t , B t u / f t Z hr OR 30.0
Bed voidage 0.40
29
Table 111-4. (cont.)
Experimental Simulated
Results Results
Total dry product gas, lbs mole/hr 771.0 796.0
co 16.8 16.0
31.3 31.0
39.2 40.2
10.3 10.3
N2 1.6 1.7
H2S 0.7 0.8

Exit steam rate, lbs mole/hr 1189.0 1170.0
Amount of tar, lbs/hr 425.0 456.0
Temperature of exit gas, O F 1196.0 1208.0
Maximum temperature, O F -- 1923.0
Heat loss, 106 Btu/hr
30.0
30
Table 111-5. Comparison of Simulation R e s u l t s t o Experimental

R e s u l t s f o r I l l i n o i s No. 6 Bituminous Coal
Coal feed r a t e , l b s / h r 13270.0
Proximate a n a l y s i s of c o a l , w t %
Moisture, 10.23 V o l a t i l e matter, 34.70
Fixed carbon, 45.37 Ash, 9.10
C, 64.2 H, 4.3 0, 8.1
N, 1.2 S, 2.8 H20, 10.23
Ash, 9.10
Heating value of coal,Btu/lb-wet coal 11463.598
Steam feed r a t e , l b s / h r 33331.0
Oxygen feed r a t e , l b s / h r ' 6396.0
Temperature of c o a l , O F 77.0
Temperature of steam, O F 700.0
Temperature of oxygen, O F 700.0
Temperature of wall, OF 700.0
Pressure, psig 335.0
Bed diameter, f t 10.0
I n i t i a l c o a l p a r t i c l e s i t e , inches 0.93
Input 'Data
Heat t r a n s f e r c o e f f i c i e n t , B t u / f t 2 hr * O R 30.0
Bed voidage
31
Experimental Simulated
Results Results
Total dry product gas, lbs mole/hr 1061.0 1074.0

co 17.2 18.0
c02 31.1 30.0
H2 38.9 38.3
CH4 10.6 10.9
N2 1.2 1.7
H2S 1.0 1.1

Exit steam rate, lbs mole/hr 1565.0 1528.0
Amount of tar, lbs/hr 558.0 (recycle) 943.0
Temperature of exit gas, "F 1122.0 1119.0
Maximum tenperature, OF 1814.0

Heat loss, 106 Btu/hr 24.0
32
Table 111-6. Comparison of Simulation R e s u l t s t o Experimental

R e s u l t s f o r Rosebud Subbituminous Coal
Coal f e e d r a t e , lbs/hr 13580.0
Proximate a n a l y s i s of c o a l , w t %
Moisture , 26.48 V o l a t i l e matter, 29.10
Fixed carbon, 35.45 Ash , 8.97
Cy 49.8 H, 3.4 0, 9.5
N, 0.8 s, 1.0 H20, 26.48
Ash, 8.97
Heating v a l u e of coal,Btu/lb-wet coal 8611.297
Steam f e e d r a t e , l b s / h r 13673.0
Oxygen f e e d r a t e , l b s / h r 3336.0
Temperature of c o a l , OF 77.0
Temperature of steam, OF 700.0
Temperature o f oxygen, OF 700.0
Temperature of wall, OF 700.0
Pressure , psig 344.0
Bed diameter, f t 10.0
I n i t i a l coal p a r t i c l e s i z e , inches 0.27
Input Data
Heat t r a n s f e r c o e f f i c i e n t , B t u / f t 2 hr * O R 30.0
Bed voidage 0.40

33
Experimental Sirnulared
Results Results
T o t a l d r y product gas, l b s mole/hr 768.0 772.0
20.2 19.0
c02 28.7 28.0
HZ 36.4 36.2
CH4 13.0 15.0
*2 1.3 1.3
0.4 0.5
H2S
Exit steam r a t e , l b s mole/hr 672.0 651.0
Amount of t a r , l b s / h r 597.0 900.0
Temperature o f e x i t g a s , O F 617.0 889.0
M a x i m u m temperature, "F -- 1831.0
Carbon conversion, % 98.7* 95.5
Heating value of d r y product gas, Btu/SCF 312.0 325.0
Heat l o s s , 106 Btu/hr -- 19.0
*This number includes l i q u i d product.

34
Iv. MPUT DATA
Three sets o f t y p i c a l i n p u t data a r e shown i n Table IV-1. However,
t h e i n p u t d a t a can be changed as d e s c r i b e d i n Chapter VI i f t h e p r o p e r t i e s
o f coal are d i f f e r e n t f r o m t h o s e t h r e e sets l i s t e d i n Table IV-1.
The contents o f t h e i n p u t d a t a are shown as f o l l o w s :
1st Row:
~
A t i t l e or comment statement f o r t h e data set t o follow should be
e n t e r e d i n columns 1-20.
2nd Row:
In t h e 1st column: "1" i n d i c a t e s a design c a s e ; t h e bed h e i g h t r e q u i r e d

w i l l be c a l c u l a t e d . "2" indicates a s i m u l a t i o n case; t h e product composition
and d i s t r i b u t i o n w i l l be c a l c u l a t e d .
The 2nd column shows t h e f e e d stock. A "1" i s i o r bituminous c o a l ,
"2" f o r subbituminous coal and "3" f o r l i g n i t e . According t o t h i s code,
k i n e t i c c o n s t a n t s f o r p y r o l y s i s w i l l be chosen. I f t h e coal sample i s d i f -
ferent f r o m t h e s t a n d a r d , program users should s p e c i f y d i f f e r e n t v a l u e s i n

t h e s u b r o u t i n e "BLOCK DATA" and o b t a i n b e t t e r s i m u l a t i o n .
3rd Row (Proximate A n a l y s i s ) :
f r o m the 2nd column; moisture c o n t e n t ( w t %)
f r o m t h e 12th col.umn; v o l a t i l e m a t t e r c o n t e n t (wt %)
f r o m t h e 22nd column; f i x e d carbon c o n t e n t (wt %)
f r o m t h e 32nd column; ash c o n t e n t (wt %)
The summation o f t h e above f o u r numbers should be 100 p e r c e n t .

35
Table IV-1. Typical Input Data
12 22 32 42 52 62
\
1 10/9 (PITTSBURGH 8)
2
3 37.37 50.31 7.74
4 0.742 0.050 0.045 0.014 0.025
5 8058.0 26145.0 5005.0 0.94 77.0 700.0 700.0
6 13441.8 350.0 10.0 0.79 0.976 10.0
7 0.4 30.0 700.0
8
1 10/9 (ILLINOIS 6 )
2 21
3 10.23 34.70 45.97 9.10
4 0.642 0.043 0.081 0.012 0.028
5 13270.0 33331.0 6396.0 77.0 700.0 700.0
6 11463.6 335.0 10.0 0.919 10.0
7 0.4 30.0 700.0
8 3000.0 42000.0 0.0155 3000.0 42000.0
1 l O / 9 (ROSEBUD)
2 23
3 26.48 29.1 35.45 8.97
4 0.498 0.034 0.095 0.008 0.01
5 13580.0 13673.0 3336.0 0.94 77.0 700.0 700.0
6 8611.3 344. 10.0 0.27 1.22 10.0
7 0.4 30.0 700.6
a 70.0 30000.0 0.014 70.0 30000.0
36
4 t h Row (Ultimate A n a l y s i s ) :
from t h e 2nd column; carbon c o n t e n t (wt r a t i o )
from t h e . 1 2 t h column; hydrogen c o n t e n t (wt r a t i o )
from t h e 22nd column; oxygen c o n t e n t (wt r a t i o )
from t h e 32nd column; n i t r o g e n c o n t e n t (wt r a t i o )
from t h e 42nd column; s u l f u r c o n t e n t (wt r a t i o )
These numbers should be based on t h e t o t a l weight o f c o a l , i n c l u d i n g mois-
ture and ash.
5 t h Row (Operating Condition)
from the 2nd column; c o a l f e e d rate ( l b s / h r )
f r o m the 12th column; steam feed rate at the bottom o f t h e g a s i f i e r

(lb s/ h r )
from t h e 22nd column; air/oxygen feed r a t e i n c l u d i n g n i t r o g e n and

argon a t t h e bottom of the g a s i f i e r ( l b s / h r )
from t h e 32nd column; oxygen c o n t e n t o f t h e above air/oxygen f e e d

(mole r a t i o )
from t h e 42nd column; temperature o f f e e d c o a l (OF)
from the 52nd column; temperature o f steam (OF)
from t h e 62nd column; temperature o f air/oxygen (OF)
6 t h Row (Operating Condition and Dimension):
from t h e 2nd column; h e a t i n g v a l u e of f e e d c o a l

(Btu/ lb-wet c o a l )
from t h e 12th column; p r e s s u r e i n s i d e t h e g a s i f i e r ( p s i g )
from t h e 22nd column; bed diameter ( f t )
from t h e 32nd column; i n i t i a l p a r t i c l e s i z e of f e e d c o a l (inch)
from t h e 42nd column; f r a c t i o n o f v o l a t i l e m a t t e r r e l e a s e d during

p y r o l y s i s , i n c l u d i n g hydropyrolysis ( - )
from t h e 52nd column; carbon conversion r a t i o (-) f o r "Design Case";

bed h e i g h t ( f t ) f o r "Simulation Case"
37
7th Row (Operating Condition)
from t h e 2nd column; bed voidage (->
from t h e 12th column; heat t r a n s f e r c o e f f i c i e n t through t h e wall of

t h e g a s i f i e r (Btu/hr ft2 OF)
from t h e 22nd column; wall temperature (OF)
8th Row (Kinetic Constants)
from t h e 2nd column; r e a c t i o n r a t e c o e f f i c i e n t of char-steam

r e a c t i o n (g-mole/mole C atm sec)
from t h e 12th column; a c t i v a t i o n energy of char-steam r e a c t i o n

(cal / g -mo1e)
from t h e 22nd column; e f f e c t i v e f a c t o r of steam-gas s h i f t r e a c t i o n
from t h e 32nd column; r e a c t i o n r a t e c o e f f i c i e n t of char-carbon d i o x i d e

r e a c t i o n (g-mole/mole C atm sec)
from t h e 42nd column; a c t i v a t i o n energy o f char-carbon d i o x i d e r e a c t i o n

(cal/g-mo l e )
If a program u s e r does n o t make a s p e c i f i c a t i o n i n t h i s row, t h e d e f a u l t
values w i l l be used. The d e f a u l t values f o r bituminous c o a l a r e t h o s e of
P i t t s b u r g h No. 8 seam c o a l . I f another kind o f seam c o a l is used, k i n e t i c
c o n s t a n t s f o r g a s i f i c a t i o n should be s p e c i f i e d by t h e u s e r with r e f e r e n c e
t o Table 111-2.
38
V. SAMPLE PROBLETl
V-1. Output of t h e computer program
The c a l c u l a t i o n s f o r a sample problem t o d e s i g n a g a s i f i e r o f P i t t s -
burgh No. 8 seam coal are shown i n les V-1 t o V - 3 . The computer o u t -
p u t s a r e shown a f t e r t h e n e x t s e c t i
Since t h i s example i l l u s t r a t e s t h e design of a g a s i f i e r ,
o u t p u t is t h e bed h e i g h t needed for a given carbon conversion ( s e e
Table V - 3 ) . I f t h e program i s f o r t h e s i m u l a t i o n of a g a s i f i e r , t h e
o f t h e output i s s l i g h t l y a l t e r e d : t h e bed h e i g h t i s r e p l a c e d by c
conversion. The i n p u t i n f o r m a t i o n a l s o appears on t h e first page s
users can read it and avoid unnecessary e r r o r s .

When "OUTER LOOP L I M I T OF - ITERATIONS EXCEED" follows t h e in
some of t h e d a t a exceeds t h e a v a i l a b l e range f o r t h i s program. If t h i s
happens, t h e i n p u t d a t a should be checked o r t h e s t e p s i z e f o r i n t e g r a t i o n
DZ ( i n l i n e 22 o f t h e main program) . When 'WIEIUPI
LENGTH OF - FT EXCEED ... is p r i n t e d , t h e bed d i p e t e r should b e i n -

c r e a s e d o r t h e s p e c i f i e d carbon conversion should be reduced. I f users
want t o i n c r e a s e t h e limit of bed h e i g h t , t h e upper l i m i t of i t e r a t i
( l i n e 209 of t h e main program) should be i n c r e a s e d .

The number with WEATING VALIJE OF G A S ' i n c l u d e s t h e p o r t i o n of t h e t a r
formed. I t i s necessary t o e s l i g h t adjustments if a program
t o o b t a i n a h e a t i n g v a l u e f o r only t h e gas (CO, H2 and CH4). l'MAXIMUM

'
TEMPERATURE" should be less than 2000'F t o avoid s l a g formation.
V-2. I n t e r p r e t a t i o n o f graphs
Figures V-1 through V - 7 show co t r a t i o n apd temperature p r o f i l e s
i n t h e g a s i f i e r along t h e bed h e i g h t . .The temperature p r o f i l e is shown i n

39
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2
47
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49
Figure V-1. In this figure the section from 0.0 to 1.1 ft represents the
combustion zone, and the section from 1..1 to 7 . 6 ft represents the gasifi-
cation zone. These figures do not include drying and devolatilization
zones (see assumption 4 ) . In Figure V-1, at a bed height of 7.644 ft, "X"
is the inlet temperature of the gas entering the devolatilization zone,

and "T" is the exit gas temperature.
In Figure V-2, the concentration of CO increases gradually along the
bed height because of combustion and char-steam reaction from 0.0 to 4 . 0 ft.
Over 4 . 0 ft the concentration of CO is almost constant despite the char-
steam reaction. This is because the steam-gas shift reaction consumes CO
and produces H2 and C02. The shape of Figure V-5 is related to that of
Figure V - 7 because one mole of H20 produces one mole of H2. In the com-
bustion zone, H2 Concentration is almost zero because of complete hydrogen-
oxygen reaction as shown in Figure V-5. Eigure V-6 shows that the amount
of CH4 produced by gasification is very small in comparison with that by
devolatilization.
50
VI. APPLICATION AND RANGE OF VALIDITY
Two a p p l i c a t i o n s are described i n Sections V I - 1 and VI-2: t h e con-
s t r u c t i o n of design maps and t h e modification of t h e r e a c t i o n mechanism
o r parameters i n t h e program. In S e c t i o n VI-3, t h e v a l i d range of a p p l i -
c a t i o n is discussed.
VI-1. Design map

For a given range* of temperature and a given range of h e a t i n g value
f o r c o a l s , design maps can be c o n s t r u c t e d based on a s e t of o p e r a t i n g con-
ditions. The designer then can choose a c o r r e c t oxygen/coal flow r a t e for
the gasifier.
Five design maps (Figures V I - 1 t o VI-5) were c o n s t r u c t e d based on t h e

following c o n d i t i o n s :
Carbon
Coal Flow Rate Pressure Conversion
-
Case (lbs/ft* hr) Air/Oxygen (PsigI (%I
1 637 Oxygen 500 98

2 191 Oxygen 500 98
3 637 Air 500 98
4 637 Air 40 95
5 191 Air 40 95
Other c o n d i t i o n s a r e as follows:
Coal : P i t t s b u r g h No. 8
Mole f r a c t i o n of oxygen: Oxygen, 0.94

Air, 0.21
Particle size: 0.79 i n .
Bed voidage: 0.4

25
P = 500 psi$
Conversion = 98 %
Goa( Feed = 637 Z b / f t 2 h v
Oxygen $(own
. Pittsburgh No. 8
2c
IS
IO
rmax d 2 0 0 0 O F
CHV 3 3 0 0 B t u / S C F
0
2.8 3.0 3.2 3.4 3.6 3.a
Steam / C o a l , -
Figure VI-1. Design Map f o r Moving Bed Coal G a s i f i e r (Case 1)
52
I I I I I
P = 500 psi$
Conversion = 98 %
Coat Feed = 191 I b / f t 2 h r
Oqgen Bbwn
. Pittsburgh No. 8
0'
/
(0
0'
2.6 2.6 3.0 3.2

Stearn/Coa() -
Figure V I - 2 . Design ?lap f o r Moving Bed Coal Gdsifier (Case 2 )
53
I I I I I
P soopsig
=
Conwsion = 98 %
Coat Feed = 637 { b / f t 2k r
Air H o w
Pittsburgh No. 8
2.45 2.4 2.5 2.6 2.65
Steam/Coat -
Figure VI-3. Design Mdp f o r Eioving Bed Coal Gasifier (Case 3 )
54
5t I I I
51
4c
30
r"3
rma s 2000 OF
LHV 2 130 Btu/SCF

P = 4 0 psi$
Conversion = 95 %
Coat Feed = 637 Ibyft'hr
20 Air BIown
Pittshrfh NO. 8
16
2.4 2.6 2.8 3.0 3. I
SteamAoaI, -
Figure 1'1-4. Design Map f o r Moving Bed Coal Gasifier [Case 4 )
C
22 I I I
I
20
I5
10
Tmar d 2000 'F

0LHV 2 / 3 0 B t u / S C F
P = 4 0 ~ ~ )
5 Conversion = 95 %
Coat Feed = 191 Ib/ft'hv
Air Blown
Pittsburgh No. 8
2
2.2 24 2.6 2.8 2.9
Steam /Coal -
Figure VI-5. Design >lap f o r Moving Bed Coal G a s i f i e r (Case 5 )
56
Heat t r a n s f e r c o e f f i c i e n t : 33.0 Btu/hr ft2 O R
Temperature of wall, steam and a i r : 700'F
Temperature o f i n l e t c o a l : 77'F
The shaded a r e a i n t h e maps i n d i c a t e s t h e f e a s i b l e region o f d e s i g n
s a t i s f y i n g t h e following two design c o n d i t i o n s : t h e m a x i m u m temperature
is less than 2000°F, and t h e minimum h e a t i n g value of product gas is l a r g e r

than 300 Btu/SCF. The most s u i t a b l e design p o i n t should b e decided by
economical c o n s i d e r a t i o n i d e n t i f i a b l e w i t h i n t h e shaded a r e a .
57
VI-2. How t o change d a t a and equations i n t h e program
The moving bed g a s i f i e r computer model p r e s e n t e d h e r e i n c l u d e s many

r e a c t i o n r a t e equations, h e a t and mass balance d i f f e r e n t i a l equations and
c o e f f i c i e n t s and parameters f o r t h e s e equations. Although t h e s e equations
and c o n s t a n t s a r e u s u a l l y a p p l i c a b l e t o most of t h e cases, a program u s e r
may want t o change some values o r r e p l a c e some equations w i t h t h o s e t h a t
are more appropriate. Some of t h e changes may become necessary when spe-
c i a l c o a l s d i f f e r e n t from t h a t i n d i c a t e d i n the program a r e used or when

t h e g a s i f i e r i s operated i n a s p e c i a l mode n o t d e s c r i b e d i n t h e program.
Table V I - 1 provides some of t h e information f o r t h e u s e r t o make t h e s e
changes such t h a t t h e program can be used more e f f e c t i v e l y and a c c u r a t e l y .
This program c o n s i s t s of a main program and many s u b r o u t i n e s , each of
which has a c l e a r f u n c t i o n described i n Table 111-1. A program u s e r can
use o t h e r information f o r h i s own c a l c u l a t i o n by changing t h e a p p r o p r i a t e
s u b r o u t i n e s , f o r example, determining t h e t a r amount by d e v o l a t i l i z a t i o n
and r e a c t i o n r a t e expressions o t h e r than by t h e method used i n t h i s model.
VI-3. V a l i d a t i o n of range o f a p p l i c a b i l i t y
With proper arrangement and c a r e f u l usage, t h e program may be used
f o r scale-up and optimization purposes as well as f o r e x t r a p o l a t i o n beyond

t h e normal operating c o n d i t i o n s . However, t h e program c o n t a i n s a number
of s i m p l i f i c a t i o n s , assumptjons and e m p i r i c a l l y evaluated k i n e t i c c o n s t a n t s

and t r a n s p o r t c o e f f i c i e n t s based on t h e d a t a obtained from a c t u a l g a s i f i e r
operation. Therefore, when t h e program i s t o be used f o r design, simula-
t i o n and scale-up f o r o p e r a t i n g c o n d i t i o n s and feed s t o c k s n o t y e t v a l i -

d a t e d by r e l i a b l e f i e l d d a t a , t h e u s e r must c o n s i d e r t h e problem of
applicability. For example, i n s u b r o u t i n e DEVO, c o a l is c l a s s i f i e d i n

58
Table VI-1. Assumed Constants and Equations

~ ~ ~~ ~~ ~
Subroutine Variable
/Line No. /Equation Expression Default Value a
MAIN 22 DZ Step size for integration 2.0 (cm)

along bed height
MAIN 25 DEB Print all intermediate FALSE

steps if true.
MAIN 25 MON Print iteration history TRUE

if true.
MAIN ?6 NPLOT Plot figures if NPLOT is 1

one.
MAIN 29 IRT. GT. - Number of input data set - (-1
MAIN 147 Equation Specific heat of carbon (cal/g-rno1e O K )
MAIN 148 Equation Enthalpy of carbon (cal/g-mole OK)
MAIN 209 J. LT. - Upper limit of iteration

along bed hei ht
348 (-)
Maximum heigh! = - DZ
MAIN 240 AMW Molecular weight of tar 78.0 (-)
CPSOL 2-3 Equations Heat capacity of coal (cal/gm°K)
RATES 25-37 Equations Rate of char-oxygen

reaction
RATES 38-41 Equations Rate of char-steam

reaction
RATES 42-46 Equations Rate of water-gas shift

reaction
RATES 47-52 Equations Rate of hydrogen-oxygen
reaction
RATES 53-55 Equations Rate of char-carbon
dioxide reaction
RATES 56-58 Equations Rate of char-hydrogen
reaction
59
Table VI-1. (cont.)
Subroutine Variable
/Line No. /Equation Expression Default Value
CONSTK 4 CKlO Reaction rate coefficient 5.1 x 104 (l/sec)

of devolatilization for
lignite
CONSTK 5 El Activation energy of de- 16,200 (cal/g-mole)
volatilization for
lignite
CONSTK 6 CK20 Reaction rate coefficient 8 x lo1' (l/sec)
of cracking for lignite
CONSTK 7 E2 Activation energy of 2 6 , 5 0 0 (cal/g-mole)
cracking for lignite
CONSTK 8 CK30 Reaction rate coefficient 1.1 x 103 (l/sec)

of deposition for lignite
CONSTK 9 E3 Activation energy of 4,000 (cal/g-mole)
deposition for lignite
4
CONSTK 13 CKlO Reaction rate coefficient 7.5 x 10 (l/sec)
of devolatilization f o r
subbituminous coal
CONSTK 14 El Activation energy of de- 18,700 (cal/g-mole)

volatilization for sub-
bituminous coal
CONSTK 15 CK20 Reaction rate coefficient

of cracking f o r subbitumi-
nous coal
cracking for subbituminous
coal
2.5 x 104 (l/sec)
CONSTK 17 CK30 Reaction rate coefficient
of deposition for sub-
bituminous coal
deposition for subbitumi-
nous coal
60
Table VI-1. (cont.)
Subroutine Variab1e
CONSTK 22 CKlO Reaction rate coefficient 1.1 x lo5 (l/sec)

of devolatilization for
bituminous coal
CONSTK 23 El Activation energy of 21,200 (cal/g-mole)
devolatilization f o r
bituminous coal
CONSTK 24 CK20 Reaction rate coefficient 9.7 x lo9 (l/sec)

of cracking for bitumi-
nous coal
cracking for bituminous
coal
CONSTK 26 CK30 Reaction rate coefficient 5.3 x lo4 (l/sec)

of deposition for bitumi-
nous coal
deposition for bitumi-
nous coal
BLOCK DATA 6 Density of coal 0.8 (gm/cm3)
BLOCK DATA 7-9 AB Coefficients of Cp in - (cal/g-mole *OK)

Bc Subroutine CPH (for
cc coJ co2, O2, H2J CH4,
H20, N2)
BLOCK DATA 10 HFO Heat of formation at
standard state (for
(COJ co2, O2, H2, CH4,
H20, N2)
BLOCK DATA 11 THK Thermal conductivity of 4.0 x (cal/cm
the particle for subrou- =OK sec)
tine DEVO
BLOCK DATA 14 DENSO Initial coal density f o r 1.0 (gm/cm3)
subroutine DEVO
BLOCK DATA 15 CP Heat capacity of coal 0.4 (cal/gm =OK)
for subroutine DEVO
61
Table V I - 1 . (cont.)
Subroutine Var i a b 1e
BLOCK DATA 19 RK2 Reaction r a t e c o e f f i c i e n t s 930.0 (g-mole/mole

of-char-steam r e a c t i o n f o r 2250.0 C atm
t h r e e kinds of c o a l 70.0 sec)
BLOCK. DATA 20 AE2 Activation energies of 45,000 (cal/g-mole)

char-steam r e a c t i o n for 42,000
three kinds of c o a l 30,000
BLOCK DATA 21 WG 3 E f f e c t i v e f a c t o r s of 0.0068

steam-gas s h i f t r e a c t i o n 0.0155
t o account f o r t h e d i f - 0.014
f e r e n t type of a s h
BLOCK DATA 22 RX5 Reaction r a t e c o e f f i c i e n t s 930.0

o f char-carbon d i a x i d e 2250.0
r e a c t i o n for t h r e e kinds 70.0
of coal
BLOCK DATA 23 AE5 Activation energies of 45,300.0

char- carbon dioxide 42,000.0
r e a c t i o n for t h r e e kinds 30,000.0
of c o a l
62
t h r e e ranks, each having several k i n e t i c c o n s t a n t s f o r d e v o l a t i l i z a t i o n .
Since such c l a s s i f i c a t i o n by rank is v e r y approximate, t h e program u s e r
may have t o r e p l a c e t h e s e c o n s t a n t s w i t h more s u i t a b l e ones when d a t a is
a v a i l a b l e f o r more s p e c i f i c c o a l seams. The following s t a t e m e n t s may be
a u s e f u l guide i n determining t h e v a l i d i t y range:

1. Char-steam and char-C02 r e a c t i o n s are n o t a f f e c t e d by d i f f u s i o n
because t h e chemical r e a c t i o n r a t e s a r e t h e r a t e c o n t r o l l i n g s t e p s a t tem-
p e r a t u r e s lower than 2200'F.
2. Subroutines f o r d e v o l a t i l i z a t i o n are v a l i d between 750'F and
1800'F.
3. In t h e combustion zone, the temperature must be h i g h e r t h a n 1700'F;

otherwise, t h e r e a c t i o n w i t h i n pores m u s t be included i n t h e r a t e expres-
sion.
4. Some f i x e d bed g a s i f i e r s u s e mixing a g i t a t o r s t o prevent t h e
agglomeration of coal (most o f them use r o t a t i n g g r a t e s ) . The program u s e r
may have t o modify t h e computer code t o account f o r t h e e f f e c t of p a r t i c l e
breakup and temperature d i s t r i b u t i o n due t o t h e mixing a g i t a t o r s .
. 5. The temperature d i s t r i b u t i o n a l s o depends on steam j a c k e t s around
t h e a b e d wall. Hence t h e program u s e r needs t o check i n d e t a i l t h e type
of g a s i f i e r t o be used.
6. Based on t h e v o l a t i l e a n a l y s i s of c o a l , t h e t o t a l amount of devola-
t i l i z e d carbon is s p e c i f i e d by t h e program u s e r . Most k i n e t i c c o n s t a n t s
i n Table 111-1 depend on t h e type of c o a l . However, t h e t o t a l amount o f
d e v o l a t i l i z e d carbon may a l s o depend on t h e o p e r a t i n g c o n d i t i o n s . There-
f o r e , t h e program u s e r should be c a r e f u l i n s p e c i f y i n g t h e amount o f
d e v o l a t i l i z e d carbon when e x t r a p o l a t i n g t h e o p e r a t i n g c o n d i t i o n s .
63
NOMENCLATURE
b = e f f e c t i v e n e s s f a c t o r t o account f o r t h e d i f f e r e n t type of ash

3
Ecl = carbon concentration (g-mole/cm )
= m a s s c o n c e n t r a t i o n of s p e c i e s i a t p o s i t i o n j (g/cm 3)
'ij
C = h e a t c a p a c i t y of s p e c i e s i ( c a l / g -OK)
Pi
D = diameter of g a s i f i e r (cm)
= e f f e c t i v e d i f f u s i v i t y (cm2 / s e c )
= p a r t i c l e diameter (cm)
= a c t i v a t i o n energy of r e a c t i o n i (cal/g-mole)
Ei
= a c t i v a t i o n energy of s t e p i i n p y r o l y s i s (cal/g-mole)
Eio
e = emissivity of the p a r t i c l e
F = geometric f a c t o r r e l a t e d with r a d i a t i o n h e a t t r a n s f e r
Hi = h e a t of r e a c t i o n of r e a c t i o n i (cal/g-mole)
h = h e a t t r a n s f e r c o e f f i c i e n t (cal/cm2 -OK sec)
= convective h e a t t r a n s f e r c o e f f i c i e n t (cal/cm' O K sec)

hC
k = thermal c o n d u c t i v i t y of c o a l p a r t i c l e (cal/cm O K sec)
= reaction r a t e coefficient of reaction i
= reaction r a t e c o e f f i c i e n t of s t e p i i n p y r o l y s i s (I/sec)
= mass t r a n s f e r c o e f f i c i e n t f o r gas f i l m diffusion (g-mole/cm 3

sec atm)
= mass t r a n s f e r c o e f f i c i e n t for ash d i f f u s i o n (g-mole/cm3 sec
k f i1 m
atm)
= s u r f a c e r e a c t i o n r a t e c o n s t a n t (gm/cm2 atm sec)

kS
m = f r a c t i o n o f t h e c o n t a c t s u r f a c e a r e a of t h e p a r t i c l e w i t h
h e a t i n g elements
= mass f l u x of gas s p e c i e s i (gm/crn2 sec)

*i
= r a t e of g e n e r a t i o n of s p e c i e s i (gm/cm3 sec)
Ri
R = r e a c t i o n r a t e of r e a c t i o n j (g-mole/cm 3)
j
64
NOMENCLATURE (cont ) .
R = gas constant (atm cm 3/gm-mole OK)
g
T = temperature (OK)
= temperature of h e a t i n g devices or on t h e wall (OK)

TW
t = time (sec)
-V = flow rate (g-mole/sec)
V.M. = weight f r a c t i o n of v o l a t i l e m a t t e r i n daf c o a l
= weight f r a c t i o n of s p e c i e s i i n t h e gas phase

wi
(WL)i = weight l o s s of c o a l due t o formation of gaseous s p e c i e s i
X1 = weight f r a c t i o n of c o a l t h a t converted t o t a r during

devo l a t i li zat ion s t e p
X = mole f r a c t i o n
z = d i s t a n c e (cm)
= bed voidage
%ed
3
= d e n s i t y of coal (gm/cm )
PC
= d e n s i t y of s p e c i e s i (g/cm 3 )
Pi
Q = Stefan-Boltzman c o n s t a n t (cal/cm* *OK4 sec)
65
REFERENCES
1. Anthony, D. B . , J . B. Howard, H. C. H o t t e l , and H. P. Meissner,

Proceedings of t h e 15th Symposium on Combustion ( I n t e r n a t i o n a l ) ,
Combustion I n s t i t u t e , Pittsburgh, Pa., 1974, p . 1303.
2. Anthony, D. B., and J . B. Howard, AIChE J . , 22 ( 4 ) ; 625 (1976).
3. Desai, P., and C. Y. Wen, "Computer Modeling of MERC's Fixed Bed

G a s i f i e r , " Report prepared f o r Morgantown Energy Research Center,
Morgantown, W. Va., February 1978.
4. Elgin, D. C . , "Results of T r i a l s o f American Coals i n Lurgi Pres-

sure G a s i f i c a t i o n P l a n t of Westfield, Scotland," Proceedings of
S i x t h S y n t h e t i c P i p e l i n e Gas Symposium, Chicago, I l l . , October
1974.
5. Feldkirchner, H. L . , and H. R. Linden, Ind. Eng. Chem. Process
Des. Dev., -
2 , 153 (1963).
6. Feldkirchner, H. L . , and J . Huebler, Ind. Eng. Chem. Process Des.

-
Dev.,- 4, 134 (1965).
7. F i e l d , M. A , , D . W. G i l l , B. B. Morgan, and P . B. W. Hawksley,

"Combustion of Pulverized Coal," BCURA, Leatherhead, 1967.
8. Gadsby, J . C . , N. HinshClwood, and K. W. Sykes, Proc. Royal SOC.

(London), A187, 129 (1946).
9. Gregory, D . R., and R. F. L i t t l e j o h n , The BWRA Monthly B u l l e t i n ,

-
29 (6), 173 (1965).
10. Jensen, G . A . , Ind. Eng. Chern. Process Des. Dev, -
14, 314 (1945).
11. Johnson, J. L., Adv. Chem. Ser. 131,145 (1974).
12. J o l l y , L. J . , and A. Pohl, J . I n s t . F u e l , -

26, 33 (1953).
13. Kayembe, N . , --
and A. H. P u l s i f e r , Fuel, 55, 2 1 1 (1976).
14. Klei, H. E., J . Sahagian, and D . W. Sundstrom, Ind. .Eng. Chem.,

Process Des. Dev., 3, 470 (1975).
15. Moe, J . M., Chern. Eng. Prog., 5 8 ( 3 ) , 33 (1962).

7
16. R u s s e l l , W. B . , D. A. Saville, and bl. I . Greene, AIChE J . , -

25, 65
(1979) .
17. Singh, C . P . P . , and D . N . S a r a f , Ind. Eng. Chem. Process Des. Dev.,
-
16 C3), 313 (1977).
66
.
REFERENCES (cont )
18. Solomon, P. R., "The. Evolution of Pollutants During the Rapid

Devolatilization of Coal," Rep. NSF/RA-770422, "TIS PB 278496/AS,
1977.
19. Solomon, P. R., T h e Evolution of Pollutants During the Rapid
Devolatilization of Coal," Rep. R76-952588-2, United Technologies
Research Center, East Hartford, CONI., 1977.
20. Suuberg, E. M., W. A. Peters, and J. B. Howard, Ind. Eng. Chem.
Process Des. Dev., 17,37 (1978).
21. Wen, C. Y., and J. Heubler, Ind. Eng. Chem. Process Des. Dev.,
-4,142 (1965).
22. Wen, C. Y., Ind. Eng. Chem., -

60, 34 (1968).
23. Wen, C. Y., "Optimization of Coal Gasification Processes," R & D

Report No. 66, 1972.
24. "Coal Conversion Technology,'' edited by Wen and Lee, Addison
Wesley Publishing Co., 1978.
25. Wen, C. ,Y: and S. Tone, ACS Symposium Series, No. 72, Chemical
Reaction Engineering Reviews, Houston (1978).
26. Wen, C. Y., and L. H. Chen, "A Model for Coal Pyrolysis," paper
presented at ACS National Meeting, Washington, D.C., Sept. 9-14,
1979.
27. -
Yoon, H., J. Wei, and M. Denn, AICM J., 24, 885 (1978).
67
Appendix A
NOMENCLATURE FOR THE PROGRAM
.
68
Main Program and Subroutine INPUT, RATES, CPH, CPSOL, CRECT and DEVO
AB, BC, CC - coefficient of specific heat correlations
AC fraction of undevolatilized carbon to fixed carbon
AF ash flow rate (gmlsec)
AIR flow rate of air (lbjhr, g-mole/sec)
AMF fraction of fixed carbon and volatile matter in coal
AMW molecular weight of tar

2
AREA cross-sectional area of bed (cm )
ASH ash content in coal (wt %)
C carbon feed rate (gm/sec)

3
CAR concentration of carbon (g-rnole/cm )
cc carbon feed rate into the reaction section (gm/sec)
CCOM estimated amount of carbon consumed by combustion

(fP/sec)
CDEVOL amount of carbon consumed by pyrolysis (gm/sec)
CI R bed circumference (cm)
CMET amount of carbon consumed by hydropyrolysis (g-mole/

sec)
COAL coal feed rate (lb/hr, gm/sec)
COLDE thermal efficiency (%)
CORE core radius/particle radius
corn amount of unreacted carbon at the exit (gm/sec)
CP, CPS specific heat of gas and solid (cal/g-mole OK,

cal/gm OK)
CPGIN molar average specific heat of inlet gas (cal/g-mole
OK)
CPMG I N molar average heat capacity of inlet gas (cal/OK)
cs array f o r table outpuz

69
D = a r r a y used by l i b r a r y s u b r o u t i n e NLDEQS
DCARBO = amount of carbon consumed by p y r o l y s i s (gm/sec)
K O , DC02, --- = amount of CO, C02, --- formed during p y r o l y s i s

(g-mol e/sec)
DEB = logic21 v a r i a b l e . P r i n t a l l intermediate s t e p s if

its content is t r u e .
DF (1) = d e r i v a t i v e of F w i t h r e s p e c t t o Z
DGAS = amount of gas formed during p y r o l y s i s (gm/sec)
D IA = diameter o f bed ( f t , cm)

DP = p a r t i c l e s i z e ( i n c h , cm)
DTAR = amount of t a r formed (gm/sec)
DZ = s t e p s i z e for s o l v i n g t h e i n i t i a l v a l u e problem (cm)
E = v a r i a b l e used by l i b r a r y s u b r o u t i n e NLDEQS
EP = bed voidage
EQ2, EQ3, -- = equilibrium c o n s t a n t f o r r e a c t i o n 2, 3 , ---

ER = r e s i d u e i n t h e s e c a n t method f o r s o l v i n g t h e boundary
value problem
= c a l c u l a t e d values: temp, flow rates of carbon, CO,

C02, 02, H2, CH4, H20, ( O F , gm/sec, g-mole/sec)
FC, .. s FASH = mass f r a c t i o n of C , .. , ash i n c o a l
F I (11 = same as F
FILM = f i l m l a y e r mass t r a n s f e r c o e f f i c i e n t (g-mole/cm3
sec atm)
FIXC = f i x e d carbon c o n t e n t i n c o a l (wt %)
FN2 = flow rate of n i t r o g e n (g-rnole/sec)
GAN, GS = amount of n i t r o g e n and s u l f u r i n v o l a t i l e gas

excluding methane (gm/sec)
GC, GN, GOXY = amount of carbon, hydrogen and oxygen i n v o l a t i l e

gas excluding methane (gm/sec>
H = h e a t of formation (cal/g-mole)
70
HFO = heat of formation at standard state (cal/g-mole)
HLOS - heat loss rate (cal/sec cm)

HR = heat of reaction (cal/g-mole)
HT = bed height (ft, cm)
HTC = heat transfer coefficient (Btu/hr ft2 OF,

cal/sec cm2 * O K )
HV = heating value of gas species Ccal/g-mole)
HVCOAL = heating value of coal (Btu/lb)
HVG = heating value of product gas (cal/g-mole, Btu /SCF)
IND = Indicator of program function: DESIGN if IND = 1,

SIMULATION if I N D = 2
ISW = variable used in library subroutine NLDEQS
IT = iteration counter
Imp€ = coal type

J = counter for array CS
KASH = ash layer mass transfer coefficient (g-mole/atm cm3
sec)
MON = logical variable. Print iteration history if its
constant is true.
N, N S F , N154 = variables used in library subroutine NLDEQS
OAIR = fraction of oxygen in air

P = pressure (psig, atm)
PA = design parameters’, either carbon conversion in
fraction o r bed height in feet
PGAS = fractions of components in product gas (g-mole %)
PI = 3.141592
PVOI D * particle voidage
R = gas constant
RATE = reaction rate (g-mole/sec cm3 )
71
3
RHOC = density of coal (gm/cm )
RMO I ST = moisture content in coal (wt %)
RTG, RTS = residence time of gas and solid in bed (sec)
SH Sherwood number
sour total solid output (gmlsec)
STEAM steam feed rate (lb/hr, g-mole/sec)
SUMG total gas flow rate (g-mole/sec)
SUMS total solid flow rate (gm/sec)
T a temperature (OK)
TAIR 3 feed temperature of air [OF)
TAR composition of tar - C , H. 0, N
TB variable used in library subroutine NLDEQS
TCOAL feed temperature of coal (OF)
TEST3, .. rate of consumption of each gas species (g-mole/sec)
TGIN = feed temperature of gas mixture (OF)
THL = total heat loss (cal/sec, Btu/hr)
'IMAX = maximum temperature in bed (OK, OF)
TSTEAM = feed temperature of steam (OF)
TW =I wall temperature (OF, OK)
VEL = superficial velocity of gas or solid
VM = volatile matter content in coal ( w t 4)

VMD = fraction of volatile matter released during pyrolysis
WMI = molar average molecular weight of gas
xc = carbon conversion
XCAR, XASH = mass fraction of carbon and ash in char
xco, .. = molar fraction of CO, .. , H20 in gas

72
X1, .., X 8 = array to store temperature and concentration p r o f i l e s
Z = distance from bottom of the bed (cm)
I = 1, Temperature I = 2, carbon I = 3, co
I = 4, co, I = 5, o2 I = 6, H2
I = 7, CHq I = 8, H20
Subroutine DEVOL, I N I T , CONSTK, DFN and DFNN
CK1 r e a c t i o n r a t e c o n s t a n t of d e v o l a t i l i z a t i o n ( l / s e c )
CK10 r e a c t i o n rate c o e f f i c i e n t o f d e v o l a t i l i z a t i o n (l/sec)
CK2 r e a c t i o n r a t e c o n s t a n t o f cracking ( l / s e c )
CK20 r e a c t i o n rate c o e f f i c i e n t o f cracking ( l l s e c )
CK3 r e a c t i o n rate c o n s t a n t o f d e p o s i t i o n ( l / s e c )
CK30 r e a c t i o n rate c o e f f i c i e n t of d e p o s i t i o n ( l / s e c )
CNST h e a t t r a n s f e r c o n s t a n t for c o a l ( l / s e c )
CNSTW heat t r a n s f e r c o n s t a n t for h e a t i n g elements ( l / s e c )

3
COAL0 i n i t i a l c o n c e n t r a t i o n of c o a l (gm/cm )
CP heat c a p a c i t y o f c o a l Ccal/gm OK)
CPW h e a t c a p a c i t y of t h e h e a t i n g elements (cal/gm OK)
DEFF e f f e c t i v e d i f f u s i v i t y (cm 2/ s e c )
2
DEML molecular d i f f u s i v i t y (cm / s e c )
DENS0 i n i t i a l c o a l d e n s i t y (gm/cm 3 )
DENW d e n s i t y o f t h e h e a t i n g elements (gm/cm’)
DH h e a t o f r e a c t i o n (cal/gm)
DP p a r t i c l e diameter (cm)
2
DYCI) dependent v a r i a b l e s i n d i f f e r e n t i a l e q u a t d n s (gm/cm )
El a c t i v a t i o n energy of d e v o l a t i l i z a t i o n (cal/g-mole)
E2 a c t i v a t i o n energy of c r a c k i n g (cal/g-mole)
E3 a c t i v a t i o n energy o f d e p o s i t i o n (cal/g-mole)
EPS e r r o r t o l e r a n c e i n ‘ l i b r a r y s u b r o u t i n e DREBS
FR f r a c t i o n of t h e c o n t a c t s u r f a c e a r e a o f t h e p a r t i c l e
w i t h h e a t i n g elements
H current s t e p s i z e (sec)
74
HMIN = smallest permissible step size in library subroutine

DREBS
HOV = overall heat transfer coefficient of the particle

(cal/cm2 O K sec)
HOVW = overall heat transfer coefficient of the heating
elements (cal/cmZ O K sec)
IER = e r r o r indicator in library subroutine DREBS

IND = convergence indicator in library subroutine DREBS
INDP = indicator for printing the results
m = the maximum order of the rational approximation in
library subroutine DREBS
JSTART = input indicator in library subroutine DREBS
N = the number of equations in the system
P = pressure (atm)
RT = dimensionless radius of the particle
s (1) = variables in library subroutine DREBS
SHN = Shemood number

SIGM 3: Stefan-Boltzman constant (cal/cm2 * O K sec)
STEP = step size in the time scale (sec)
T = time (sec)
TCD = char concentration (gm/cm3 )
TCM = calculation parameter (gm)
TEM = solid temperature (OK)
TEMF = final temperature of the system (OK)
TEMO = initial temperature of the system (OK)
TEMWP = temperature change due to the heat of reaction (OK)
THK = thermal conductivity of the particle (cal/cm O K

sec)
TWLG = total weight loss of gas (gm/gm-feed coal)
TWLV = total weight loss of tar (gm/gm-feed coal)
75
3
WD, WDP mass concentration of char (gm/cm )
WG B m a s s concentration of gas at the bulk stream outside
the particle (gm/cm3)
WGS mass concentration of gas at the particle surface
(&a31
WLG weight loss of gas at time T (gm/gm-coal)

WLR total weight loss at time T (gdgm-coal)
WLV weight loss of tar at time T (gm)

W
MI molecular weight of inert gas (gm/g-mole)
WMG molecular weight of gas (gm/g-mole)
WMV molecular weight of tar (gm/g-mole)
WVB mass concentration of tar at the bulk stream outside
t h e particle (gm/cm3)
WVS mass concentration of gas at the particle surface

Cgm/=3)
x1 weight fraction of tar formed during devolatilization

step
x2 weight fraction of gas formed during devolatilization
step
dependent variables
I = 1, tar mass flux I = 2, gas mass flux
I = 3, i n e r t gas mass flux I = 4 , t a r mass concen-
tration
I = 5 , gas mass concentration
I = 6 , inert gas mass concentration

coal concentration (gm/cm3
76
Appendix B
PROGRAM LIST
77
Ir
8
C
PROGRAM MRS ( M O V I N G BED COAL G A S I F I E R SIMULATOR ) W A S D E S I G N E D
TO SIMULATE A COUNTER-CURRENT N O V I N G BED COAL G 4 S I F I E R OF THE
C LURGI TYPE I T H A S TWO FIJNCTIONS I CALCULATE CAWHON COiYVERSION
---C
c I F B E D HEICHT IS SPECTFIED, O R C A L C U L A T E BED HEIGHT IF C A R B O N
CONVEWSIONJS S P E C I F I E D , - ___ __ - - - --
I
INPUT T O HANDLE DATA INPUT

RATES - - TO CALCULATE REACTION RATES (GMOtE/CM3-S)
CPH TO CALCULATE THE HEAT C A P A C I T I E S A N D E N T H A L P I E S OF
GASEOUS S P E C I E S
CPSOL TO CALCULAT€ THE HEAT CAPACXTY OF C O A t
--CRECT - T O A D J U S T - X C B Y SECANT hETHOD
DEVO TO CALCULATE THE AMOUNT A N D COMPOSITION OF VOLATILE
PRODUCTS
DEVOL TO C4LCObATE THE AhOUNT OF VOLATILE PRODUCTS
--INIT TO CALCULATE THE I N I T I A L C O N D I T I O N S FOR S U L V I N G THE
D I F F E X E N T I A L EQUATIONS ( P Y R O L Y S I S )
DFNN TO CALCULATE THE COAL CDHCENTRATION [ P Y R O L Y S I S )
DFN TO SUPPLY THE D I F F E R E N T I A L EQUATIOFiS FOR SOLVING MASS
--- XUL, AND XONCENTRPTION OF S P E C I E S ( P Y R O L Y S I S )
CONSTK T O GET THE RATE CONSTANTS FOR S P E C I F I E D K I N D O F COAL
(PYROLYSIS)
----
LOGICAL DEB, MON, OK
c
~002 COMMON / D l / RMOIST, V M F I X C ASH
3003-- COMMON-CD2-I>-C E X + - F O :-EN IS - FASH ---
3004 COMYON / D3 / C O k , STEAM, A f R , 6 A I R , TCOAL, TSTEAH,- TAIR---'----
3OQ! COMMClN / 04 / I V D I T Y P E
3006 COMMON / - D S / HVCdAL, P D I A , D P , V M D , P A
3007 . --COMMON _ I - D 6 - / EP HTC, 'fW _ _ _- - . ___ . -- -- -
3006 COMMON / RP / RA*Et6)
>oos COMMON / X X / XCO XCO2, X O Z , X H 2 , XCH4, XH20, XCAR, XASH
IOlC
3011
I012
COIYE(ON / FF / F ( 8
-______COMMON-/.. I
HE - L . . H ( 9 p - - C P ( 9 )
CQMMON / R H O / RHOC
- - --- - -__ _. -__ - - -- - - - .-
._
1013 COMMON / R D / C e CCOH, AC

3014 COMMCN / DEB / U K
IOl! ------DIMENSION X l ( 3 5 0 ,X3t3501 X 4 ( 3 5 Q ) , X 5 ( 3 5 O ) ~ X 6 ( 3 5 O l , X 1 ( 3 S O ~ ~ % ~ ~ 3 5 0 1
1016 DIMElvSiON y1(350!, I c H A R t f A
IO17 DIMENSION PGASt81, C S ( 3 5 0 1 0 HV(6) T A R ( 3 ) p HR(6)
201E I DIMENSION E(81, DFt81 I FI&8), D ( 1 2 4 1
IO1 5
102c
1021
1021
1023
)024
1025
2
C 6 3 H 2
I S T
7 * CH4
2 = c
8 t H20
3 f co 4
9
0 c02
N2
5 8 02
I025
c - NPLOT = -- - - - - ~ - -- .- - - _ __ -_
102 IRT = 0
IO26 111 IRT = IRT + 1
302s I F ( I R T GT, 1 ) STOP _ _ - _ ____ _ _ _ __
303C C A L L INPU'P
3031 I F ( DEB ) WRITE ( 6 , 6 8 1
Ir
-- 2C CONVERSION OF U N I T S TO CGS SYSTEM - - -- _- --- - -- __ -- __ _- -
3031 COAL = COAL * 4 5 3 a 6 1 3600.0

0033
+ I AIR
* *
453 O * ( + 78
8%
32 0 1
= STI E A M 453
TCOdL + 4
*J6 600 0
= ( 1 J
0036 M = ( TSTE 4 H t 1 1.
037. - _-. ( . TA I R + 460 -8- - .
TW + 460
f
--8030 (
0039
0040
= ('P-+ 14 7 -
P
HTC = HTC * 5 5 2 e o 3600
J0/] *
04 1 _. DP a DP * - 2 . 5 4
. __ _. -
a
L
0042 IF ( DEB 1 WRITE (6,101 COAL, STEAM, A I R , TCOAL, TSTEAM, T A I R ,
+
.__ __
P, HTC, TW
-
-fc ~
-
TO EVALUATE OTHER CONSTANTS
--0044
0043
0045
. . -
AREA
.CIR =-PI * - D I P
A C 0 ( 100,o
f
VM
30,4i
VMD
DIA *
- * * * 30
DIA 48 *
--
30.48
RMOIST
*-PI
_-
w
/ 4.0
A S K ) -j (-ioo,o-i-~
0046 FASH e A S H I 100,O
e
I 0
0004
488 C
C I COAL
COAL * FF CC
0049 AF = COAL FASH
I
*
0 0 5 0 - - - --CCOK-=
0051
0052
0053
-dCOK-=
-- 3 03 5 40 - 5 4 r F
CC f C
FN2
AIR -- * *- - O- A- IO
AIR
AC
IblD-,EQ,-L
( 1,O
X N D ,EQ, 1 1 XC = PA
€ Lh
= * *
@ -fUw, c ,) c )
OAIR 1
HT--A- *-3%4p
*-3%4P
- ___
--
0055 e i i - k I NI NDD ,EQ. 2 V X C a O 0 ,e9999

I E
-c----I N L E T - -TEMPERATURE
GAS _-
0056 CALL CPH 9, TAIR )
0057 CALL CPH 5 , TAIR 1
0058
0059
0060
0061
r
CALL CPH ( 8 , TSTEAM 1
CPGIN ( 1 0 O4IR I
__ -
CPHGIN = A I R t CPGIN + STEAM
TGIN = ( A I R * CPGIN
-___
CPC91 + O A I R
CP(81
T A I R t STEAM
_ _ __
CP(5I-
CPC81 * TSTEAM *
* .
* *
*
) / CPHGIN
-E- - ___ -- ~ _ _ _ _ ~ -
0062 IF ( DEB I WRITE ( 6 , 1 6 1 TCIN
C
C INITIALIZATION
-c- -
0063 I T Fi 0
C
C BEGINNING OF OUTER LOOP OF ADJUSTING XC
I
L -
0064 100 1T-GTT-t 1
0065 T M A X = 0.0
0066
-0 62-
0868
0069
0070
-0071- . 1
COUT
RTC 8 0,O
C
J
( 1.0
_ _ __ -RTS - 5 -0.0 ____
= 1-
= * - XC 1
_ _ __
c;
0072 f TGIN
--QO
0073
4.
= COUT
0075 = 0-0
0076
0077
== A ~ R OAIR
0,o
*
__ 007s = 0.0 ~- - - -
0079 e
= STEAM
\.
MPN I WRITE { 6 , 2 0 { I T
0000
-6081
C
- -
IF
IF f DEB I WRITE 6 1 3 2 FI - __- _. . . . .
C GRAPHICAL A N D TABLE OUTPUT

C
_. .om2
0083
0084
SUMG f A I R + STEAM
YltJ = 0 0
X i ( J { = TEIN lr8 460.0
-- -
* - - __ - - _ _ . - __
0085
79
8%
0088
0089
L O O - - - e
C
2
FIRST CALL MLDEQS, INTEGRATION INITIALIZATION
nnQd/LGNLDEO+L&L,--WF-&--EZ
" p-&--N,--ISW~-TB,-Z+-DZ~ B r N 154.-
cC" BEGINNING OF INNER LOOP OF INITIAL VALUE PROBtEM
L % 1 4 O . d NT I NU E - _-
C
C TOTAL GAS FLOW RATE
C
--nnQlisLLMC-FW
b
0100
0101
P
f'iiM6 LT,+ F 1C f OE-10 '1 F ( 8 )
l + F(81
t 0.0
Ca MOLE FRACTION OF GAS

b
0102 XCO = F(31 / SlJMG
L l . Q 3 - -- d C 0 2 - - = F [ 43 I S U M
0104 X02 = F(51 / SUMG'
XH2 = F ( 6 ) / S U M G
0105
0106
L l - l l - l -
4 f Fig!
- - - SJ;G ;
C
C TOTAL SOLID PLOW HATE
1
a r o a L u u - n n F J a i -
C
C MASS FRACTION OF SOLID
CI
L
-.OO
l 9- - . - Y t A R .= F C 2 I d -S U H M -
0110 e
XASH f AF / SUMS
EVALUATE RATE CONSTANTS
P -
0111 T = F(1)
0112 a
CALL RATES ( T 1
L
-----.0113-- D-80 K - t L 3
0114 180 IF c R A T E ( K I ~ L T , 0 . 0 I RATECK) O' 0.0
011s DO 200 K = 4 , 6
0116 ZOO IF C RATE(K1 ,LT. 0.0 1 RATE(K1 f 0.0
Oil7
-0 18- _ _
0119
0120
0 0
RATEC31- L E' f
' = ( R A T I ~ S
-:.;
-)--T4 = m R A T E ( 3 L
4 J * AREA
TEST4 ,LE. F(41 I GO T O 220
DZ * ~ _ _ _
0121 TEST4 .LE. 0.000 01 1 GO T O 220

- a 1 2 2
0123
0124
... __
3) -
SI = RATE(5 l * F ( 4 1 . / TEST4
T 4 ,EO, 0 - 0 I GO T O 220
T4 * F(41 / TEST4
0125
0126
i20 TEST6 = ( T4 + RATE(4) + 2,O RATEC6)
IF ( TEST6 ,LE. F(61 I GO T O 2 4 0
* ) * AREA * DZ
0127 - - I F ( TEST6 .LE. 0,00001 1 G O TO 2 4 0
**
- - - - -
0128 = HATE(41 F(61 / TEST6
0129 !f%::{ = RATE(61 F(6) / T E S T 6
130
C
IF ( T4 .GT. 0,O I RATE(3) z: RATE(31 * F ( 6 1 / TEST6
80
c co
yr
ljl
1 2- --IF
L
240 TEST3 = RATE(3)
- --TEST3 ,LE,-F(3J
AREA DZ * 4*
GO--TO 260--------- --
133 T E S T 3 LE. 0 000 1 1 G O T O 2 6 0
134 yr H!Tf(11 *
= F l 3 1 dATE(31 I TEST3
135 560 = ( RATE(2) + RATE(31 * AREA * DZ

136
137- -- -
138
139 RATE(3) F(81 * RATE(3) / TEST8
140 580 RATIO = 1 0

141 = ( R A ~ I O+ 2 o I
AS
142- TESTS-= - ~ - A s - * ~ T E ( ~ )
T E S T S ,LE, F ( 5 J 1
143
144
145
IF
IF t
TESTS .LE. 0,0000
RATE(1 = RATE 1 FC *
146- ~ATEC4E--R~SE~4L*--C(
1
c"" SPECIFIC HEAT OF COAL

147-
148
I49 CALL CPH 9, T 1

150 CPMG = CPt91 FN2 * -
329 K = 3 . €I
ta
153
CALL-CPH ( K ; T I
CPMG = CPMG + CP(K1 * F(K1 _- -_ - - - --
154- 3 2Q 2 0 N T I N U F
C
C HEAT OF R
C
155 - -RATIO
156 HR(11
+ /
157
158
159
160
161 a
HR(6
* *
if! -~-DF'j3i
+DF(4) -
DF 2 P AREA
t AREA.*
RATE 1 1 + RATE 2) + RATE(5) + RATE(61 3
RPTEtl)
R TE(3) + 2.0 * RATE(S1
RAT1 - / - - t - i , O
= AREA * ( RATE(1) / ( 1.0 + RATIO ) + RATE(3)
*
+ RATIO I + RATE(21 s
12.0
-* -
164
+ * RATECS) 3
--- JF(5) =: AREA
l a
166
167
168
+ + RATIO I RATE(4)
-_----OF
(
AREA * RATEC6)
RATE 1) f .(-f,.O
/ 4.0 1
OF 6) t AREE * ( RATE(2) + RATE(3)
+.RATTO / 2.0 ) ' / ( 1.0
a E A R E A * A RATE(4) * RATE(2) w RATE(3) I

RATE(4) 2.0
- .-
RATE(61 1
-- - -
- *
a
169
8 HEAT GENERATION
C
+A8 ( -HR(l).*.RATEClI
* HR(3) RATE(3) --
HR(6) RATE(6) 1 * *
-
f 0
AREA
170
171
A9 f t -HR(2
A10 =
RATE 2 )
HR(4j * RATEIQ)
HR(5)
AREA
* RATE(5) I AREA
* * *
- c. - . - - - - - -
C HEAT LOSS
C
0011:
0174
HLOS
IF
THL
( HLOS
E
8 HTC
THL
,LT
+
* CIR
HtOS
* (
0,O 1 HLOS
* 02
T - TW
= d.0
81
C
6 SPECIFIC HEAT OF SOLID
a
TOTAL FLOW RATE
GAS
9187 4 6 U U M G = - F L
018f DO 380 K 3 8 f
0185 IF ( F(K1 L ' f m 0.0 1 F(K1 i 0 , O

019c 380 SUMG = SUM6 + F(K1
-_ A- -
0191 T = F(11
019; IF C T , G T , THAX 1 T M A X = T
0191
4194
VEL o S U M G 22400.0 * r
+ - e A G E DU-YEL - R T G - -
*
( P * 273,o * _AREA
___
1
__ -
1 20 TOTAL S O L I D FLOW RATE

0191
VEL
RTS
UMS
=
=
= AF-+42 21- .
SUMS / RHOC
DZ / VEL + RTS
I * ( 1.0 - EP 1 * AREA-)----
-- -
-__
- _. . -
0196
____ - .
. -
___._- -
0205
0209 IF ( J .LT. 348 1 GO TO 460

--c. - -- - -- _.._ - __ -- - __ .-
Ce M A X I M U M LENGTH EXCEEDED
b
0210 2 = 2 / 30 4 0
0211 _ _ _ . _ _ _ _ _ _ _ W R I T(E6 , S b I 2 -._- - - __ ___ __ . --
IF ( MOB
0212
0213 WRITE ( 6 , 2 ) F 1 (6r60'
I214 WRITE (6,24) J, 2, SUMCp RTS, R T C , THL, TMAX
C
,215 yr
GO TO i l l 82
5
r.
TERMINATION CRITERION
-. _. -_ --
-.
I216 460 IF I N D ,EQ 2 I GOyO-C80
,217 #L?, CC 1 G O TO 140
,218 I
IF TO 00
GO F121
c
5 END OF INNER LOOP
C DEBUGGING
2
a
TERMINATION CRITERION FOR OUTER LOOP
,223
,224
1225
,226-
,227
,228
,229
1230-
,231
1232
L
_____ - C - E N D -OF.-QUTER-LQQP
C
C DEVOLATILIZATION
1233 O--*-F-(4
#-(8) t 2Q.O
-+-32
* 0-
?id2
* PC51-+-2.4 *-F(6) - -+
1237 ) DCO, DCO2, DH2, DCH4, DH20, D N 2 ,

,238
1239
,240
L
1241 F(31 8 F(31 + DCO
)242
)243-
)244 + DCH4
1245 E F 8 + DMOIST + OH20
)246 I
+ TAR(1) + CMET f lZOO
)252 CALL CPH ( 9 ,

)253
1254
CPMG = CP(91
DO 5 8 0 K f 3 ,
* T8 ( ) FN2
- -
t DN2 I
- -- _____ -
--
CALL CPH ( K D T 1
F(K1 * CP(K1
1255
580 CPMG = CPMG +
1256
I257
I258
CPMG
- --T = T
CPMG
CPS
** COAL
SUMC /
* f TSUMG TCOAL
DTAR
)
/ AMW
/-CPMG
9 DHZS)
-_
1259 F(1) 3 T
C
Cf l GRAPHICAL OUTPUT
83
-
E TABLE OUTPUT
P
b
3270 DO 6 6 0 K = 2 8
-
3271 -660--CS J,K -= F(k)--* 3 6 0 0 0-/-453.6---- ----
2272 a CSIJ,i{ T 1.8 - 4 6 8 . 0 *
--
3273
1274
a
b
STDE 8 1.0
SUMG 0 SUMG
C F ( 8 ) --
? EVALUATION OF E F F I C I E N C Y , ETC.
DMifST
F ( 6 l + DTAR / AHW
DHZO 1 / -
STEAM
--
-
1275.- HVC-r~--94052,-OJILTAR(1)--+5~798~*-TAR(2)--)-/--(-SUI4G-t AMW- 1
3276 DO 6 8 0 K 1 6
HVG s HVG + kV(K) F(K+2) 1 SUMG *
-
1277 680
9278
-
HVG L: HVG 537.0 / C 252.0* 0.791
--
520.0 1 * *
m
1280
r-
SUMG 3 SUMG
DO 700 K = I 5
DTAR / A M W
328 1 PGAS(K1 = FCk+2)
3262- - 3 O U O N I I I I N I I E
100.0 / SUMG * -
?2%3
3284
C
PGAS(6) 0.0 -
( FN2 + DN2 ) 100.0 / SUMG *
3285 P p G ~ I ; ( L = _ D H ? S - * l O e , c r J - s u M G - - -
II - .-
r,
b
8
CPS = CPSOt ( T G I N 1
- d U M G - + SUMC Jb-36OOt0--/-453 6 _ _ _ _ . _ _ _ _ _ _ _ _ _
SOUT = ( COUT + A f 1
COAL = COAL * 3 6 0 9 . 0 / 4 5 3 . 6
3606 0 1 453.6 * .-___---
3
THL r: THL I 3600 0 / 252.0
1 2 -I
= T G f N * 1.8
TdIN
ThAX 0 T M A X * 1.6
COLI)€ = HVC * SUkC
1 8---466,0-.
--* 460.0
460.0
347.46 * 100.0
___ -- __ --
/ C HVCOAL * COAL )
-
--20-72u= 1 -4
720 TARCK)
DTAR = DTAR
= TAH~K
*
$600.0 / 453.6
* 100.0 I DT-AR
IF C IND .EO, 1 1 HT = 2 1 30.48
0298
02-99-
0300
0304
0 3 0 __
0303
0304
0305
0306
0307 ?60 WRXTE
0308 . - -- -- - WRITE
0309 HVG,- T r - DTAR,- SOUT, T G I N , THL,
0310 WRITE 6 , 5 8 HT
0311 c
b
WRITE t 6 , 6 4 3 XC. - - __
Ob12 I F ( NPLOT .NE. 1 1 GO TO 1 8 0
e!
.- __ --
. .
480 GO TO 1 1 1
c
C
a
SUBROUTINE INPUT 85
V M , FIXC ASH
FO - F N f S PASH--
'EAk, A f R , bAIH, TCOAL TJTEAM, T A I R
'DF
= 1,201
XC IASH
FS
I R O A I R TCOAL,TSTEAH,TAIR
P D ~ v V H PA---
D
0 RWG3, RRKS, RAE5
b
-1Q-PO R M A L(20A 4.)
15
20
m
FORMAT( $Floe31
2f1)
-
WRITE ( 6 3 8 5
WRITE ( 6 ,40 I RMOIST, V M , FIXC, A S H
1
-G- --. -- --
3a
30
35
FORMAT 1Hl 8
FORPAT
36 -FORMATL'X;-
FORMAT
/ 1
C /
- 1x
SI
NPUT-,
s -
b~
i1x 1 lo('*')
2Xp
/
40
+FORMAT
'VOLATILE', I ASH
tflQfSTUREf
'MATTER' I
+ fCARBOll1 / 3
-4 2 ---F 0 R )1\ A T-- C l C 0 ous .'
44 FORMAT ( 1 CO MIt!OU
46 FORMAT ( CO '1 1
50
a
FORMAT C / /
+ I OXYGEN
1 ULTIMATE ANALYSIS
NITROGEN SULFUR
-' I / / 7 X , 1 ARBON
F
/ 3 X t 5F 0.3 )
HYDROGEN',
c
60 FORMAT
____+---!-STEAM
(/ I COAL FEED RATE
FEED HATE--.--
0 I , F':':i;
3- I P - PfO,
LB/HR'/
LB/HR 1 /
';
+ I A I R FEED RATE 3 1 LB/HR I/'
+ 1 MOLE FRACTION OF OXYGEN IN AIR 3 FlO, / $
- ++ TEMPERATURE OF COAL
L-TEMPERATURE OF. STEAM _ _
F1093, I F I /
-.= 8 I ' FlO.3,
a
b
+ TEMPERATURE OF AIR tu F10,3,
WRITE(6 7 0 H V C O A L , P D I A DP
--IF-
IF t
1Nb-,lO.-l - -WRfTE-(h,72
I P O EQ, 2 { k R I T E ( 6 , 7 4
WRITE ( 6 , 7 9 1 EP, HTC, TW
- - ____ --
C
- RRKZ .NE, ,OD1 'I RKZCITYPEI t RRKZ -
RAE2 ,NE, , O D 1 { AE2fITYPE t RAE2
.- .. -..
RkG3 .NE. ,OD1 WC31ITYPEj :: R Y G 3

R R K S .NE. .OD1 R K 5 I T Y P E P RRKS
- m - --
-.. RAES .NE. .OD1 AESIXTYPE] e: R A E S - - .__ -
b
WRITE (6 8 0 ) RKZCITYPE e AEZ(ITYPE), WC3(ITYPE),
+ RK5(ITYbE) , AESCITYPE {
-c -.
HEATING VALUE-OF COAL =
70
+F O R M A T ( / / 1I PRESSURE F10,31 1 BTU/LB 1 /
a 1 : F10.3, I PSIG 1 /
1
++ FT 1 /
l3CH t / 86
+
72 FORMAT
74 FORMAT
-18 - -- F O R M A 2
+
+
80 FORMAT
-. - e - . __ .
1
++
LETURN
END
- --
C
SUBROUTINE CPH(M,T)
COMMON / HCAP / AB(7) ,BC(7) ,CC(7) tHFOC7)
COMMON / HE / H(91, CP(9)
P -
TT = T
IF(T,LT. 2 9 8 1 T= 2 9 8
a
-
I F C T ~ C T .2006.) T= 2060,
- -- -- -
5 RETURN
6 END
.. . ..
053
054
055
400 IF ( X C 0 2 LE 0.0 1 GO TO 5 0 0
E05 t E X P t 26 9238
+ *P* tic02 " P XCO xco E05
-*
20281 8 / T )
RATE ( 5 = H K 5 (IT* P E ) * E X P ( - A E f , I T Y P E / ( 1 0 9 8 7 * T )1W A R
* 1
87
056
057
358-
$00 IF ( X H 2 , L E , 0 0
E06 0 LXP (
+ SQRT ( P
-* -
. R A T E ( 6 ) - = -EXP -
GO T 600
13,4489 + PO998 5 / T
7 0869
X i H 4 1 E06 1 I
8Q37 5 - / -
CAR
-* i.->-#
-(-p-* XH2 I).---- - -
II
361 RETURN
-r-
)61 10 FORMAT (' FROM RATES w T, RATE 8 1, 7Ei506 )
C
I63 END
b
10 1 SUBROUTINE DEVO ( W M I , T, CMET, DCO, DCO2, DHZ, DCH4, DH201 DMZ
+
DH2St DTAR, TAR I
C-
102 DIMENSSON TAR(31
103 LOMMON-L-Dld-RMOIST p-VM-FIXC ASH
)04 COMMON / D2 / FC F H FO, PN fi FASH
,os COMMON I D 3 1 COAL, ATEAM, AfR, 6 A f R , TCOAt, TSTEAM, T A I R
)06 COMMON 1 F F / F(81
JOT a -CQMMOK_LRlLl'CCO#-,-AC -_
L
108 TO TCOAL
109 TT 0 T
UQ ----CALL-DEVaLt41ML-~Q-AR-GAS ) L_-- -
C DTAR=O, 2
C DGAS=O. 5
11 T = TT
12 + FI%C--)
** **
AM€!! =&VM - / - i O O , L -
13 DGAS DGAS AMF COAL
14 DTAR E DTAR AMF COAL
--
15 TOTAL = DGAS + OTAR
c--
-
I
--
16
17
CDEVOL = TOTAL
CMET = ( 1.0
( FH + FO + FN + FS 1
AC 1 * FC * COAL CDEVOL
C O Z * _ _ ~ .
18 IF ( CMET G E 0.0 1 GO TO 1 0 0
_-
19-
20
21
L C A S - 5 - ( - - T d T A L i - CMET. -5-OCAS-/-TOTAL
DTAR ( TOTAL + CMET
TOTAL = TOTAL + CYET
DTAR / TOTAL!* -
22 CMET f 0 0
23- c CO-TUDb
24
25
26-
27
b
28. --TOTAL=.. DTARI- C F C - + a -
***
~
29 n FC TOTAL ,
30 = FH TOTAL
31 8 FO TOTAL
c
3 2-
33
34
35
36
G H a FH
GOXY
GC
= FO COAL
DGASf COXY
** -
- --
COAL TAR(2)
TAR(3)
GH a D N 2
2.0 s.DH2S
28.0
-
DHZS *
..-
3400
.
*
-. .-
C
37
38
-- R a GC /
R = R / l , O
4
F ( 3 ) + F ( 4 ) + FC7) ). - ---- -- - ..
39 DCO = F(31
- R **
- * - --
40 DCO2 f 4 R
DCHQ 5 F!7! *
**
41 - . R - - - -- - . -. .- - . -
42 D H 2 0 8 GOX / 1 6 . 0 DCO DCO2 2 0-
43 n
O H 2 a t GH 2.0 DH2O 4.0 DCH4 I / 2 . 0
b
4A =4 _. RETURN . . . . . .- - .- .. ~ - . . -
F . 8 n . ..
C
Y001. 88
1002
i003
1004
1005
1006
1007
?om
,009
101 0
301 1
1012
2013-
1014
1015
3026
3017
3018
1019
3020
1021
3022
)023
1024
I025 -
)026
1027
1020
2029-
1030
1031
1032
3033
1034
1035
1036
1037
1038
1039
1060
3041
5042
1043
1044
3045
5046
304’1
3048
3049
3050
3051
3052
0053
3054
3055
3056
3054
3058
3059
3060
3061
9062
5063
d064
3065
0066
0067
006a
0069
0070
0071
0072
0073
0074
0075
IF(J NE 1)GO T O 15 89
30 DO 3 1 K t = l 0 6
Y(KLl=oto
31 CONT NU
15 WLV=(DP/2
---dLG=(DP/2.0*CK2tTCMl/DP*6.6
.O* (Xl*CKl*COAL/3 Om(CKZ+CK3) -- *TCM) I /DP*6,0 ____ _- .
IF(WLV GL.0 O E G O TO 37
WLG=3 I 6*CK2STCM+CK2/ (CKZ+CK3)*WLV
WLV=O. 0
-- 37 TWLV=TWLV+WLV - - - -- - - - .--
TWLC=TkLG+WLG
TWL=[TWLG+TWLV)*STEP
WVS=WLV*DP/6,0*DP/DEML/SHN+WVB
* *
W G S O In L G U P / 6 0 D P J D EML 1S h N+ WGB
WLR=hLV+kLC
___-- -
TEMWP=-DH*DP/6 O/HOV*WLR*COALO
-
*
HOV=THI( ( l . O + d I /DP/2,O+s1GM*(T~MW*TEMW+TEMO*T~~O)r(TEMW+TEHO)
---DENSZ(l O - T C I , ] * D E N S O ~- -----
CNST=6,d*HOV/DP/CP/DENS
IF(WLV.EQ,O,O,AND,kLG.LT,5,O~a2~ GO TO 88
3 CONTINUE
88--T T k L V 1sT E:P *T W LV -- - __
TTWLG=STEP*TkLG
IF ( DEB 1 WHITE ( 6 , 1 0 1 T,TTWLV,TTWLG,TWL
RETURN
--O--FORMAT(// .4X&TIME FOR PYRQLYSIS-= -1 F10.3 I --SEC!
* I 4 x W I ~ H T LOSS OF T A R = 1 , ~ 0 . 4 , 3
$04 C ~ A L ~
FRAETION OF O A I G L N A L ~ E I G H T
* / 4 X IkEfGHT LOSS O F GAS =: l,FlO,4,1 FRACTION OF ORIGINAL WEIGHT
* O # - C ~ A L I-
* / 4X ITO'fAL WEIGHT LOSS OF COAL =l,F10,4, FR~CTIOid-OF-~RIGI-NAL
SWLIGAT
RETURN
OF' C O A L ! )
C 90
0001 SUBROUTINE INIT(TEM,I,STEP,Y,WL)
0002 REAL Y(1 R(1) s ( 1 ) WK(29)
0003 COMMON ,dA/Xl, f2 ,CK! ,COAL rCK2 C K 3 ,DEFF,CNST,COALO
0004 COMMON/CC/DP -- -_ __ - - - .
000~OATA-HMXN,EPS/1~OE~5,l.OElb/-
0006 DATA N JM,IND/1,6,3/
0007 EXTERNAL
DFNN
0008 IF(FLOAT(I),NE,l,OIGO
0 0 a a 1 0 Y(lI=l 0 -- ----
TO 11
- __--
- .--
0010 C O A L = 1~i I
001 1 DO 1 2 K = 1 , N
0012 S ( K ) = Y CK) -
001 3 A 3 C 0N T IN U E
0014 RTtO 0
0015 JSTARTrO
0016 1 1 H=O 001
0017- --.R=S+EP*FLOATCI-I) - ___ - _.---
- - ~
0018 1 IF(H.GT B-RT]H=B-RT

0019 CALL DREES ( D F N Y Y, RT,N,J M , I N C , JSTART,H,HMIN ,EPS,R ,s, W K , IERI
0020 IF IER,NE o R E T ~ R N
FtRT LT 6 ~ i ? i M U l - . G O - T O ~ _-
o o 2 Y c o A L = Q( 1 f
~
002
0023 RETURN
0024 END
f
0001 SUBROUTINE DFNN(N,RT,Y,DY)
0002 REAL Y(1 D Y ( 1
0003 COMMON / ~ A / X l , ~ 2 , C K,COALtCK2,CK3,DEFP,CNST,COAL0
l
0004 COMMON/CC/DP
0005 - - D Y ( l ) ~ - C I u * U ~ - -
0006 RETURN
0007 END
.. .- .. .
c
L
SUBROUTINE C O N S T K ( f T Y P E , V M ~ X 1 , X 2 , C K i O , C K 2 O ~ C K 3 O , E l ~ E 2 ~ E 3 )
IF(ITYPE.EQ.1 GO TO 3
IFCITYPE E0a2jGO TO z
CKlOc5 1t4
~ 1 ~ 1 6 2 6a0 ~~ -.
CKZO=R O k l O
E2=24560 0
CK30rl 1t3
-_ E3r400b.O - __ - _ _ _ - -- - - - -. - - -
X1=0,95*VM+0,02S
x230.0
RETURN
- -- 3- CK10=7 5E4-.- - -
E1=18760 0
CK20=3 St10
E2=277!!0 0
- CK3OtZ 5 E 4 _- __
E3t550C) 0
Xl=l,13~VM+U,O2S
x2po.o
RETURN ~-
- . --_____ _____ _ _ __
.
3 C K l O = 1 lE5
E1=212&0 0
CK20=9 7 t 9
- - __ - E2m29060 0 --
-. _. ___ __ _ _
CK30=5 3 & 4
E3=7006,0
Xl~l,3*VM+0~025
- - - - -- X2n0.0. - ---__-_-- __ __ -
RkTUPF
END
C
Ib\jt a
SUBROUTINE CRECT C IT, X , E 1 91
L
,002 LOGICAL OK
,003 COMMON / DEB 1 OK
a
r- oKo - -~R U E -.
,004
rOO5 IF C fT .do1 ) GO TO 100
,006 x1 8 x
1007 &l =.E,- I__--
,008 x 0 x 0.01
1009 n RETURN
1016
201?
1016
)019
L
-
IF C X LE. 0.999 ) GO TO 200
0-949
$F C 8 GT X i 1 RETURN
WRITE (6 1 6 ) X , X 1
--
,020 OK t FACSE,
ro21 I WWRk
I022 5'00 IF ( X ,CEO 0.0 1 RETURN
1023 O
L 2 d F .q = u E T U R N -
I023 URITE ( 16) X , X 1
IO26
IO27
OK =
RETURN
,FAiSE.
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Article · January 1982

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USER'S MANUAL FOR COMPUTER SIMULATION AND

C . Y . Wen, H. Chen, M. Onozaki

United S t a t e s Department of Energy

Under Contract No, DE-AT21-79MC16474

This report was prepared as an account of work sponsored by an

Portions of this document may be illegible in

A computer model o f countercurrent ~ o s - i n gbed coal g a s i f i e r developed

p r e v i o u s l y has been updated. This manual ? r e s e n t s i n d e t a i l how t h e computer

program developed i s used. The unique f e a t u r e o f t h e p r e s e n t g a s i f i e r model

i s t h e treatment o f t h e p y r o l y s i s o f c o a l . The e s t i m a t i o n o f product gas

and t a r d i s t r i b u t i o n s during d e v o l a t i l i z a t i o n i s u s u a l l y d i f f i c u l t . I n addi-

t i o n , t a r and high molecular hydrocarbons produced d u r i n g d e v o l a t i l i z a t i o n

may be subsequently cracked and r e a c t e d i n t h e vapor phase i n t h e presence o f

char aqd minerals. A semi-empirical appnac:? i s taken i n t h e p r e s e n t model

t o r e p r e s e n t t h e p y r o l y s i s zone o f ti12 be2. The p y r o l y s i s r e a c t i o n s a r e rep-

r e s e n t e d by t h r e e simple chemiczl r e z c t i c m : d e v o l a t i l i z a t i o n , c r a c k i n g and

carbon d e p o s i t i o n x i t h e m p i r i c a l l y estinizz?? r e a c t i o n r a t e c o n s t a n t s . The

andunz o f gzs z:? 73: formed is e s t i z t e C 3 z z d on t h e s e r e a c t i o n s t o g e t h e r

. r i t h t h e t r z x 2 c r 2rocesses t z k i x g ; l x s .;L=:?in a i d around coal p a r t i c l e s .

Since tr.5 fizs r e q u i r e d f o r divolarr,r:zyion

n e g l i g i b l y s h c ~ . The h e i g h t o f t h ? bed Fs thus composed o f t h e combustion

zone and t h e g z s i c i c a t i o n zone. s an exothermic r e a c t i o n while

t h e g a s i f i c a t i o n r e a c t i o n s are endothemLC so t h a t t h e temperature p r o f i l e

along t h e be2 hoight reaches a m a x i m ir. The combustion zone and f a l l s i n

For f a s t r e a c t i o n s , d i f f u s i o n i s t h e r a t e c o n t r o l l i n g s t e p while f o r slow

contrJl!ing ;;e?. T h e r e f o r ? , t h e n t e s or' z z s i f i c a t i o n r e a c t i o n s used i n t h e

sign. I t can be used t o simulate a g a s i f i e r t o o b t a i n t h e gas product d i s -

t r i b u t i o n s and coal conversion and c a l c u l a t e The r e q u i r e d bed height f o r a

given carbon conversion. A map o f f e a s i b l e o p e r a t i o n ranges can then be

program. However, t h e program users may change t h e s e parameters according t o

t h e guides l i s t e d i n t h e manual i f t h e coal m e d i s d i f f e r e n t . In a d d i t i o n ,

t h e r e a c t i o n r a t e equations may 5 e r e ? l a c e t i f b e t t e r r a t e expressions become

I t is important t h a t t h e u s e r c h ~ c k s:hs assumptions, t h e s i m p l i f i c a t i o n s

scale-up and e:crs;zlation f n n n a r z a 1 o;.trz;ing c o n d i t i o n s should be done

LIST OF TABLES . . . . . . . . . . . . . . . . . . . . . . . . . vii

11-3.1. Char-Cx>-gm R?zz:isr~ . . . . . . . . . . . 12

11-j . 2 . C h a r - S t e a R-..a,.-.- --..- . . . . . . . . . . . 13

11-3.4. Hydroger.0 :q.zez : - e x t i o n . .. . . . . . . 15

11-2.5. Char-Car5m- i?ia:i.ie ?.extion ....... 15

111. CALCUL-?TI2S PROCEDURES . . . . . . . . . . . . . . . . . . 17

111.1 . Structure of t h e C o m p t e r ?=;gram . . . . . . . . . 17

111.2 . F l o w C h a r t of t h e Conputsl- ? x g r a i i . . ...... 21

IV . ISPUT fi.4T.A . . . . . . . . . . . . . . . . . . ...... 34

Y.1 . Output o f t h e Computer P r ~ g r a z ~. . . . . . . . . . 38

VI. APPLICATIOS . U D RANGE OF V A L I D I n ’ . . . . . . . . . . . . . 50

VI-1. Desi,.? ,\lap . . . . . . . . . . . . . . . . . . . . . 50

VI-2. How t o Change Data and Equations in t h e Program . . . 57

.AI‘ PEND I XES

A. NOMENCLATURE FOR THE TR0GXY.I . . . . . . . . . . . . . . 67

V-1. Temperature as a Function of Bed Height in

V-4. 02 Concentration as a Function of Bed Height

V-6. (3-4 Concentration as a Function of Bed Height

111-1. List of Subroutines ................ 19

111-5. Comparison of Simulation Results to Experimental

111-6. Comparison of Simulation Results to Experimental

IV-1. Typical Inpt Data ................. 35

V-2. Output from Sample Calculation ............ 40

V-3. Output from Sample Calculation ........... 41

VT-1. Assumed Constants and Equations .......... 58