DOE/MC/16474-1390 (DE83009533)

Distribution Category UC-90e

USER'S M N A FOR C M U E SIMULATION AND AUL O P TR 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. program developed i s used.

This manual ? r e s e n t s i n d e t a i l how t h e computer 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 The e s t i m a t i o n o f product gas I n addi-

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 .

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 .

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
ti12

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

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 r e q u i r e d f o r gzs:z:cation,

.-

i s much s h o r t e r t h a n t h a t

. -.

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.

Conkustizx i an exothermic r e a c t i o n while s

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 design. 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 In a d d i t i o n ,

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 .

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 b e f o r e applying i n o r d e r t o a s s u r e r

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 ~ 1 Is
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 vi

LIST OF FIGURES LIST OF TABLES

. . . . . . . . . . . . . . . . . . . . . . . . .

. . . . . . . . . . . . . . . . . . . . . . . . . I . INTRODUCTION . . . . . . . . . . . . . . . . . . . . . . . I1 . MODEL . . . . . . . . . . . . . . . . . . . . . . . . . . . 11-1 . Assumptions . . . . . . . . . . . . . . . . . . . . 11-2 . P y r o l y s i s . . . . . . . . . . . . . . . . . . . . . 11.3 . G a s i f i c a t i o n Reaccioils . . . . . . . . . . . . . . 11-3.1. Char-Cx>-gm R?zz:isr~ . . . . . . . . . . . 11-j . 2 . C h a r - S t e a R-..- --. - . . . . . . . . . . . a , . . .
-. . 3 . TT-5
11-3.4.

vii
1

2 2
5
10

12

13

Water-Czs S h i e r F.ssstion
Hydroger.0 : .zez : - e x t i o n q

. . . . . . . . . . .. . . . . . .

14
15
15
16

11-2.5.
11-3.6.

Char-Car5m- i?ia:i.ie

?.extion

.......
. . . . . .

. .. 111. CALCUL-?TI2S PROCEDURES . . . . . . . . . . . . 111.1 . Structure of t h e C o m p t e r ?=;gram . . . 111.2 . F l o w C h a r t of t h e Conputsl- ? x g r a i i . . TII.2 . K i n e t i c Constants . . . . . . . . . . . IV . ISPUT fi.4T.A . . . . . . . . . . . . . . . . . . v . S.h'I?LE P R O E L 3 1 . . . . . . . . . . . . . . . . Y . Output o f t h e Computer P r ~ g r a z ~ . . . . 1 . V.2 . I n t e r p r e t a t i o n of Graphs . . . . . . .
iv

Char-Eylr7zrr ? . e ~ z = i m .

. . . . . .
. . . . . .

17 17 21 24
34

......
. . . . . .

......
. . . . . . . . . . . . . . . . . .

35
38

35

i .

TABLE OF COSTE.;TS :ant. ) Page

VI.

APPLICATIOS . U D RANGE OF V A L I D I n
VI-1.

. . . . . . . . . . . . .

50
50

Desi,.?

,\lap

. . . . . . . . . . . . . . . . . . . . .

VI-2.
VI-;.

How t o Change Data and Equations in t h e Program

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
57
63

. . . . . . . .

SOMENCLATURE REFERENCES

.......................... ...........................
. . . . . . . . . . . . . .

65

.I PEND I XES A
A.

NOMENCLATURE FOR THE TR0GXY.I

67

B.

PROGRW LIST

. . . . . . . . . . . . . . . . . . . . . .

76

LIST OF FIGURES
Page Figure 11-1. Moving Bed Coal Gasifier 11-2. 111-1. 111-2. V-1. V-2.

.............. Model of Moving Bed Coal Gasifier . . . . . . . . . Program Structure . . . . . . . . . . . . . . . . . . Computer Flow Diagram . . . . . . . . . . . . . . .
Temperature as a Function of Bed Height in Sample Calculation

3 3 18 22 42 43
44

................ ..............

CO Concentration as a Function of Bed Height in Sample Calculation

V-3. C02 Concentration as a Function of Bed Height in Sample Calculation

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

..............

..............

45
46

V-5.
V-6.

H2 Concentration as a Function of Bed Height in Sample Calculation

..............

(3-4 Concentration as a Function of Bed Height

in Sample Calculation H20 Concentration as a Function of Bed Height in Sample Calculation Design Map f o r Moving Bed Coal Gasification (Casel).

..............

47

V-7. VI-1.

..............

48
51 52 53 54
55

....................

VI-2. Design Map f o r Moving Bed Coal Gasification (Case2).

VI-3.

....................

Design Map f o r Moving Bed Coal Gasification (Case3).

....................

VI-4. Design Map f o r Moving Bed Coal Gasification (Case4).

VI-5. Design Map f o r Moving Bed Coal Gasification (Cases).

....................
vi

....................

LIST OF TABLES
Page Table 11-1. Reaction-Rate Constants for Coal Pyrolysis Model 111-1. List of Subroutines 111-2. Kinetic Constants

..

................ .................
..

19 25 26

111-3. Comparison of Simulation Results to Experimental Results for Arkwright Bituminous Coal . . . . 111-4. Comparison of Simulation Results to Experimental Results for Pittsburgh No. 8 Bituminous Coal

.......................

28

111-5. Comparison of Simulation Results to Experimental Results for Illinois No. 6 Bituminous Coal . . 111-6. Comparison of Simulation Results to Experimental Results for Rosebud Subbituminous Coal . . . . IV-1. Typical Inpt Data

..

30
32

.. .................

35 39
40

'V-1. Output from Sample Calculation V-2.

Output from Sample Calculation

V-3. Output from Sample Calculation

VT-1.

........... ............ ...........

41

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 c u r r e n t moving bed c o a l g a s i f i e r .

- d e s i g n and s i m u l a t i o n ,

f o r a counter-

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 optimization 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.

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

The remaining char (here

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.

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
2 C .

2 - -Y )

co

(-

- 1)

co2

3 .
4 .

5 .

+ H20 + CO + H2 H20 + CO H2 + C02 4 + s o2 + 4 0 c + co2 * 2 co

6 C+2%*CE4 .
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, HZS, N2 H20,

(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

Raw

Product

coal

+-?
---coke
Gasification Reaction section
Drying
Devolatili zat iod

- -1

Reduction

grate,

(ASH*NBURNED CARBON)

(OXYGEN+STE AM )

CAlR

+ STEAM )

OR

&VING

FIGURE 1-1 BED CQAL GASIFIER

FIGUW 1-2

MODEL

OF

MOVING BED

COAL GASIFIER

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 devola 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. 8 1 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 1

s u l f u r a p p e a r s as H S . 2 Composition of t h e remaining v o l a t i l e gas

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
7011

When heated t o high temperatures, c o a l decomposes and produces

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 Wn (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 e

(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, Wn and Chen ( 2 6 ) proposed a new mathematical model f o r e

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 combi 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 ,
Wn and Chen's e

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

* Deposition
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, Both tar and g a s occur in t h e form

Le. CO, cH4, C02, C2H6, H20, etc.

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
Rgas

1
k2 tar

caal

- oc2 + k3) . Ctar

landRinert gas = 0)

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 ,

cis

can be formulated as:

. .

i a - -t a

r2

(r2

Ni)

= Ri

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

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 expressed as:

The s o l i d c o n c e n t r a t i o n , C,, A r e a c t i o n rate R

i'

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

can be obtained from t h e material b a l a n c e e q u a t i o n as:

dCi dt Ri

-I

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

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 .

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 .

Here k

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

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:

. - dT= dt

ps

3 ro hc(Tw

- T)

+-3aFe r
0

4
CTW

- T4)

+-3 h

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.

is assumed t o be zero.

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,

T o t a l weight l o s s = ( O r i g i n a l weight of c o a l ) coal)

(Weight of unreacted

(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 productd 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 ionrate c o n s t a n t
k10 (l/sec>

Bituminous coal

Subbituminous coal
~~ ~ ~~~~~

Lignite

1.1

io5 io9 lo4

75 x .

io4

51 .

io4

5 0 (cal /g-mle)
k,, (l/sec)

2 1,200

18,700
3.5 x 1 o l 0
27,750
2.5

16,200

9.7

8 x 10

E20 (cal/g-mole) kX ( l / s e c ) (cal/g-mle)

29,000

26,500
1.1

5.3

io4

io3

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: Bituminous and subbituminous c o a l s :

X1 = 1.30 ( V . M . )

Lignite :

X1 = 0.95 @ M ) ..

+ 0.025 + 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 calc 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 calc 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 1000C 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 cons 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.
2

For example, f o r t h e temperature and the molar f l o w

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
i-1

-h

IT D (T

- Tw)

where D is t h e diameter of t h e g a s i f i e r , T
the heat t r a n s f e r c o e f f i c i e n t , H
i

i s t h e w a l l temperature, h is

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,

11

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 -

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 rea 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 througho 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 t o t h e char-oxygen re-

and t o apply an unreacted-core s h r i n k i n g = d e l

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:

Rate =
kfilm where kf ilm

+-+S

1 1

8 1

(Pi

- p;>

P Y2

kash

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 :

i-jj

o2 * ( 2

2 2 - y) co + (-Y - 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.

Wn e

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 .

of "Y" ranges from zero t o one. Y is close t o one.
F i e l d et a l .

The value

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

(7) presented a chemical r e a c t i o n rate and gas f i l m

Desai and Wn (3) e

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 .

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)

kfilm kash

0.292
kfilm

4 . 2 6 (T/18OO)'*"/(dP
' p

T)

2.5

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

= p o r o s i t y of a s h (-)

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 rea 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 cont 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
eq = 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

%=

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 :

*
'2 H0
where R
2

= P

PCO/exp (17.29

- 16330/T)
sec)

HZ
= the r e a c t i o n rate (g-mol/cm3

14

ko2

= the reaction r a t e coefficient (l/atm

sec)

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
2

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,

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 These c o n s t a n t s are l i s t e d i n 111-3 Since t h e char-steam

f e r e n t ranks of coals are p r e s e n t e d .

and a r e determined from experimental d a t a ( 4 ) .

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 1200C (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 Me (15) t o d e s c r i b e t h i s r e a c t i o n . o 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 -

n i t y of a s h i 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
O' C(

2.877 x

lo5 x

exp (-27760/RT)

% , O

- '0 C2

%,/k~gs)

'ash

'c

- P0.5-P/ 250 ('

kwgn

- %ed )

exp (-8.91

+ 5553/T)

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
b

wgs

= 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

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 reacti 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.

are l i s t e d in Table 111-1.

They

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 Although some i n v e s t i g a t o r s

hydrogen e x i s t s in t h e presence of oxygen.

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,
L

/82.06

T)Oo3

@
=2

/82-06

T)Oo5

ha.
sec)

w h e r e R4 = the r e a c t i o n rate ( g m - ~ l e / c m 3
= 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 :

co2

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 Wen and Tone (21)

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 .

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 adsorpt 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

2

at a

16

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 .

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 .

*
pco2

= P

/exp (20.92

- 202'80/T)
sec) sec)

cG2

where R5 = the r e a c t i o n rate (g-mole/cm3

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

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 )
Char-fIydrogen Reaction (Reaction 6 )

11-3-6

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

A t high hydrogen p a r t i a l p r e s s u r e s and a t temp-

and temperature are low.

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 devola t i l i z a t i o n section in the gasifier. remaining c h a r i s much slower. r e s s i o n s are used: The r e a c t i o n of hydrogen w i t h t h e

In t h i s program t h e f o l l o w i n g r a t e exp-

R6 = exp (-7.087
p
H2

- 8078/T)
+

(Pa
2

[P

/exp (-13.43

10100/T)lo'5

m4

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 carbon 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 RungeKutta 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 subrout 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. 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 ) .

This

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. 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. The d i s t a n c e

In t h i s calculation, iteration

is not required.

18

e,

p.
4

w w w
a l

.rl

s!
LL

Table 111-1. List o f Subroutines Subroutine

INPUT

Function t o r e a d and p r i n t input data

C o n t r o l l i n g Program Main Program

Input t o Subroutines

Output t o Subroutines

a l l i n p u t d a t a except d a t a given by d a t a s t a t e m e n t s 6 block data

temperature

same as l e f t

CPH

t o calculate t h e heat c a p a c i t i e s and e n t h a l p i e s o f gaseous s p e c i e s t o Calculate t h e heat capacity o f coal t o calculate s i x reaction r a t e s

Main Program

h e a t c a p a c i t y 4 enthalpy o f each gas

~ ~

CPSOL (Furl c t ion)

RATES

temperature, carbon and ash r a t i o i n d e v o l a t i l i z e d coal

heat c a p a c i t y o f coal

Main Program

temperature, gas compo s i t ion p a r t i c 1e diameter and amount o f combusted carbon temperature, compos i t i o n o f c o a l , amount 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 temperature, compos i t i o n o f c o a l and amount o f c o a l f e d coefficients of d i f f e r e n t i a l equations

s i x reaction rates

DE VU

t o c a l c u l a t e t h e amount and composition o f volat i l e products

Main Program

amount and composition o f t a r and gases

-DEVOL

. t o c a l c u l a t e t h e amount o f v o l a t i l e products
-~~~
~

DEVO

amount o f t a r and gas

DFN

t o supply t h e d i f f e r e n t i a l equations f o r s o l v i n g mass f l u x and concentration o f species

DE VO L

d i f f e r e n t i a1 values
c ,

ID

Table 111-1. (continued) Subroutine

Punct ion
t o calculate t h e i n i t i a l conditions f o r solving t h e d i f f e r e n t i a l equations t o calculate the coal con cen t r a t ion t o f e t c h t h e r a t e copstants f o r t h r e e kinds o f coal t o a d j u s t carbon convers i o n by Secant Method

Control 1i n g Pro gram

Input t o Subroutines d e v o l a t i l i z a t i o n rate and c o a l concentration devolatilization r a t e and coal concentration type o f coal

Output f r o m Subroutines

INIT

DE VOL

i n i t i a l conditions

DFNN

INIT
DE VO L

change o f coal concentration r e a c t ion r a t e c o e f f i c i e n t s and a c t i v a t i o n e n e r g i e s f o r pyrolysis modified carbon conversion

CONSTK

CRECT

Main Program

c a l c u l a t e d carbon conversion 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 non- 1i n e a r d i f feren t i a1

equations by BurlischS t o e r e x t rap0 1a t i on method

DE VO L
INIT

*developed by I n t e r n a t i o n a l Mathematical & S t a t i s t i c a l L i b r a r i e s , Inc.

NLDEQS

t o solve the f i r s t order non-linear d i f f e r e n t i a l equations by Runge- Kut t a method with f i x e d s t e p length

Main Program

*developed by University o f Waterloo Computing Center

tl BAM

-- ------

NLDEQS

*developed by U n i v e r s i t y o f Waterloo Computing Center

N O

FYP LOT

t o p l o t diagram

Main Program

21
111-2.

Flow c h a r t o f t h e computer program

fieri I N D h a s a v a l u e

F i g u r e 111-2 shows t h e computer flow diagram.

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

SOLVE INITIALYALUE O.D.E. BY R K METHOD

b
Figure 111-2
Computer Flow Diagram

Q
Y N Y

23

1
ADJUST

xc

BY SECA~IT

rmou

;
CALCULATE DEVOLATlLl ZATl ON PRODUCTS
(1

CALCULATE CUNDlTIO?iS A THE TOP OF THE GASIFIER T

+
PRINT RESULTS AND PLOT CURVES

Figure 111-2 (continued)

24

111-3.

Kinetic c o n s t a n t s Sim-

The simulation program was used t o determine k i n e t i c c o n s t a n t s .

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 charcarbon 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 .
Arkwri ght Pittsburgh (Bituminous )

K i n e t i c Constants
I11 n o i s i No. 6 (Bituminous )

Pittsburgh No. 8 (Bituminous ) 930

Rosebud (Subbituminous)
70.0

KO*, l/atm

sec

600 45000 0.0068

3000
42000 0.0155 3000 42000

E2, cal/g-mole
b
kO5, l/atm
sec

45000
0.0068 930 45000

30000
0.014
70.0

600 45000

Es, callg-mole
klO, l/'sec

30000
5.1 x PO 16200 8 x
4

1.1 x 105

1.1 x 105
21200 9 . 7 x 10 29000

1.1 x 105
21200

ElO, cal/g-mole

21200
9 9.7 x 10

9 9.7 x 10
29000

lo1'

EZ0, cal/g-mole

29000

26500
3 1.1 x 10

5.3 E30, cal/g-mole

F r a c t i o n o f volat i l e matter rel e a s e d by pyroly7000

lo4

5.3 x 10
7000 0.976

5 3 x 1 04 .
7000
0.919

4000 1.22

0.870

sis

26 Table 111-3. Comparison of Simulation Results to Experimental Results for Arkwright Bituminous Coal Experimental Conditions (3) Coal feed rate, lbs/hr Proximate analysis of coal, wt % Moisture, 1.12 Fixed carbon, 52.00 Volatile matter, 38.63 Ash , 8.25 1218.0

Ultimate analysis of coal, w t %

c,
N,
Ash,

75.9 1.4 8.25

H, 5.7

0,

4.9

s,

2.7

H20, 1.12

Heating value of coal, Btu/lb-wet coal Steam feed rate, lbs/hr

Air feed rate, lbs/hr

13860.0 576.0 3826.0 62.95 1072.0 99.0 1253.0 90.0 3.5

Temperature of coal, Temperature of steam, Temperature of air, Temperature of wall Pressure, psig Bed diameter, ft Bed height, ft

OF

OF

OF

6.5
0.75 Input Data

Initial coal particle size, inches

Heat transfer coefficient, Btu/ft2 Bed voidage

hr

*OR

90.0
0.40

27

Experimental Results T o t a l dry product g a s , lbsmole/hr Product gas composition, mole % 199.6

S imul a t ed

Results 200.1

co
coZ

16.2 12.2 15.7 4.7 52.f 0.58 17.7* 15.0

OF

16.9

10.2
16.1 3.6 52.7
0.52

HZ

CH4

N2
y2s

Exit steam r a t e , l b mole/hr

Amount of t a r , . l b / h r Temperature o f e x i t gas,

17.4 73.8 1169.0 2380.0 87.0 145.0 9.5

1253.0

Maximum temperature, "F

Carbon conversion, % Heating value of dry product gas, Btu/SCF 6 Heat loss, 10 Btu/hr

-87.2 146.0 5.7

*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

Experimental Conditions (4) Coal f e e d r a t e , l b s / h r Proximate a n a l y s i s o f c o a l , w t %

8058.0

Moisture,

4.58

Volatile matter, 37.37

Ash,

Fixed carbon, 50.31

7.74

Ultimate a n a l y s i s o f c o a l , w t %

c,
N,
Ash,

74.2 1.4 7.74

H, 5.0
S, 2.5

0,

4.5

HZO, 4.58

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 Oxygen f e e d r a t e , lbs/hr Oxygen c o n t e n t , mole r a t i o Temperature of c o a l , Temperature of steam, Temperature of oxygen, Temperature of wall, Pressure, psig Bed. diameter, f t Bed h e i g h t , f t I n i t i a l coal p a r t i c l e s i z e , inches
O F

26145. 0
5005.0

0.94 77.0

O F

O F

700.0
900.0 700.0 350.0 10.0 10.0 0.79
Input Data

OF

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
Bed voidage

hr

OR

30.0 0.40

29 Table 111-4.
(cont.)

Experimental Results Total dry product gas, lbs mole/hr Product gas composition, mole %

Simulated Results 796.0

771.0

co

16.8 31.3 39.2

10.3

16.0
31.0

40.2
10.3

N2

16 .

1.7 0.8
1170.0

H2S Exit steam rate, lbs mole/hr Amount of tar, lbs/hr Temperature of exit gas, Maximum temperature, Carbon conversion, % Heating value of dry product gas, Btu/SCF Heat loss, 106 Btu/hr
O F O F

0.7
1189.0 425.0 1196.0

456.0 1208.0 1923.0

98.3

-98.9

285.0

280.0
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 Experimental Conditions (4) Coal feed r a t e , l b s / h r 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 13270.0

Fixed carbon, 45.37

Ash,

9.10

Ultimate a n a l y s i s o f c o a l , w t %

C,

64.2 1.2 9.10

H, 4.3

0,

8.1 10.23

N,
Ash,

S, 2.8

H20,

Heating value of coal,Btu/lb-wet Steam feed r a t e , l b s / h r Oxygen feed r a t e , l b s / h r Oxygen c o n t e n t , mole r a t i o Temperature of c o a l , Temperature of steam, Temperature of oxygen, Temperature of wall, Pressure, psig Bed diameter, f t Bed h e i g h t , f t
OF
O F
'

coal

11463.598

33331.0 6396.0 0.94 77.0 700.0 700.0 700.0 335.0

O F

O F

10.0
10.0
0.93 Input 'Data

I n i t i a l c o a l p a r t i c l e s i t e , inches

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
Bed voidage

hr

* O R

30.0

31

Table 111-5.

(cont.)

Experimental Results

Simulated Results 1074.0

Total dry product gas, lbs mole/hr

Product gas composition, mole %

1061.0

co
c02 H2 CH4 N2
H2S

17.2 31.1 38.9 10.6

1.2

18.0 30.0 38.3

10.9

1.7
1.1

1.0 1565.0 558.0 (recycle) 1122.0

Exit steam rate, lbs mole/hr

1528.0
943.0

Amount of tar, lbs/hr Temperature of exit gas, "F

1119.0

Maximum tenperature,
Carbon conversion, %

OF

1814.0 99.0 290.0 98.5 288.0 24.0

Heating value of dry product gas, Btu/SCF Heat loss, 106 Btu/hr

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 Experimental Conditions (4) Coal f e e d r a t e , lbs/hr 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 13580.0

Fixed carbon, 35.45

Ash ,

8.97

Ultimate a n a l y s i s o f c o a l , w t % Cy 49.8 0.8 8.97 coal 8611.297 13673.0 3336.0 0.94 77.0 700.0 700.0 700.0 344.0

H, 3.4

0,

9.5

N,
Ash,

s, 1.0

H20, 26.48

Heating v a l u e of coal,Btu/lb-wet Steam f e e d r a t e , l b s / h r Oxygen f e e d r a t e , l b s / h r Oxygen c o n t e n t , mole r a t i o Temperature of c o a l , Temperature of steam, Temperature o f oxygen, Temperature of wall, Pressure , psig Bed diameter, f t Bed h e i g h t , f t
OF OF

OF

OF

10.0 10.0
0.27 Input Data

I n i t i a l coal p a r t i c l e s i z e , inches

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
Bed voidage

hr

* O R

30.0 0.40

33

Table 111-6.

(cont.) Experimental Results Sirnulared Results 772.0

T o t a l d r y product gas, l b s mole/hr Product gas composition, mole %

768.0

20.2

19.0 28.0 36.2 15.0 1.3

c02
HZ
CH4 *2

28.7 36.4 13.0

1.3
0.4 672.0 597.0
O F

H2S

0.5
651.0

Exit steam r a t e , l b s mole/hr

Amount of t a r , l b s / h r Temperature o f e x i t g a s ,

900.0
889.0

617.0

M a x i m u m temperature, "F
Carbon conversion, % Heating value of d r y product gas, Btu/SCF

-98.7* 312.0

1831.0

95.5 325.0
19.0

Heat l o s s , 106 Btu/hr

--

*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 ,
According t o t h i s code,

"2" f o r subbituminous coal and "3" f o r l i g n i t e .

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 R w (Proximate A n a l y s i s ) : o

f r o m the

2nd column;

moisture c o n t e n t ( w t %) v o l a t i l e m a t t e r c o n t e n t (wt %) f i x e d carbon c o n t e n t (wt %) ash c o n t e n t (wt %)

f r o m t h e 12th col.umn;

f r o m t h e 22nd column; f r o m t h e 32nd column;

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
2 3 4 5 6

10/9 (PITTSBURGH 8)

0.742
8058.0 13441.8 0.4

7
8

37.37 0.050 26145.0 350.0 30.0

50.31 0.045 5005.0 10.0 700.0

7.74 0.014 0.94 0.79

0.025 77.0 0.976

700.0 10.0

700.0

1 2 3
4 5
6

7 8 1 2 3 4 5 6 7

10/9 (ILLINOIS 6 ) 21 10.23 34.70 0.642 0.043 13270.0 33331.0 11463.6 335.0 0.4 30.0 3000.0 42000.0 l O / 9 (ROSEBUD) 23 26.48 29.1 0.498 0.034 13580.0 13673.0 8611.3 344. 0.4 30.0 70.0 30000.0

45.97 0.081 6396.0 10.0 700.0 0.0155 35.45 0.095 3336.0 10.0 700.6 0.014

9.10 0.012

0.028 77.0 0.919 42000.0

700.0 10.0

700.0

3000.0 8.97 0.008 0.94 0.27

0.01 77.0 1.22 30000.0

700.0 10.0

700.0

70.0

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 moisture 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 from the 52nd column; temperature o f steam
(OF) (OF)

from t h e 62nd column; temperature o f air/oxygen 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 )

(OF)

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 R w (Kinetic Constants) o

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 atm sec) r e a c t i o n (g-mole/mole C

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 -mo1 e) 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 atm sec) r e a c t i o n (g-mole/mole C 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 I f another kind o f seam c o a l is used, k i n e t i c

P i t t s b u r g h No. 8 seam c o a l .

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 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 t h e bed h e i g h t i s r e p l a c e d by c

les V-1 t o V - 3 .

The computer o u t -

o f t h e output i s s l i g h t l y a l t e r e d :
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

If t h i s

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.

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)
LENGTH OF

When 'WIEIUPI

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 I f users

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.

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 formed. I t i s necessary t o

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

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 i n t h e g a s i f i e r along t h e bed h e i g h t .

t r a t i o n apd temperature p r o f i l e s .The temperature p r o f i l e is shown i n

39

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n

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0

I
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a c n

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d

i I i I
0 0

i
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I
n
I O

=I
0

$ 1
n *I .

0 0

I
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r(

cd 3

I
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m
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>a

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-C
L

c o

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a
0

e 0 o
w
8

*
8

1
I

8 8 I .8 8 8 8 '

I
I
D 0 I

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I

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-e l n

. I - -

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n
0

40
. _. . . . . . . .
. 3 '

. .
:I .

.:.
. . . .
I

.
I
- *'
*

. .I'
!

> P # *o
C3

a-

0 s

..
3

EC

..

no ne a e
nc)
0 3 05 8 ) YL*' I r w
05 8

b i !

mcI a s m rul
-(z

00

<n7
23

t-0

nc

ma
10

oa eo

.... ..
mi e-0

e-

OC tn -

nn m a
00
00

nn
30
W'rl
I 'il.,l

->

c-

00

........ ..
sc
ND

c n

GO co e a ~ c o

+n

ca oc

*9

+
I

'I'

.:
.+.....I

..
I

' I
I

,
!
i
i

I
!

j
I
i

i
!

i
K -,IC I

8. '

.. ...

I
I

1..

. . . .. '. . . . .
,

Table V-3

Output from Sample Calculation

....

42

,I ..

;
I

! i
I

.......
. . . . . . .. .. . .. . .
..
I

-. ...... ..-_
,
I

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f

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n.
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............ ........... ... ... ..............

i
I

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9
1

j
E 0

r ( c n.
e.
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. . ..
i
I

. . . .
!
I

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e,
d
rl

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8
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43

I
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a n

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CI.

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I

0.'.
I

. ...................;. .. ...........
xxxxn
X

I
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XI

'
xIxxIxxxxx.oLxxIx

. . .
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xm

1"
a
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......... ...
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44
i-,,.;. .........

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.
c:
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0 .

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e.
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a
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leu
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Figure V-5

Concentration a s a Function o f Bed tieight i n Sample Calculation

47

_._
,
a .

-.
I
I

CI'
( 1

n n

c
0

.
0

i
!
a

I
( '

0 .

.. . . . . . .
I

i : ........
c)

0
.*,
..I
-0

i
m
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..... .I...

. ..
........
E 0
Y
(d

LI*

0 .

2:
..*
0 a. 1

a.
0 .

0 .

. . .
I

*
a.
0 .

0 -

a. a -

*n
( . I
0 .

0 .

.
i
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1

CI.

.
i
I

I
iI
II
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0 .
I'

w.

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n.

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0 .
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I'

Y.

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m.
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0 .
8 .

. ..
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!
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1
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"

........ ...... ............

x v z x n ~ =c l v ~ v l MI-

mnmvwwnw-

, I .

. . ...I . . .

. . . ....
. I

I
I

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a
c
L

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::
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I

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n
0

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mu
m.
N.

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nu
(9.

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0

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m
a
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m
mLI mm
I

as m am

e.

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e.
DXI

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<
KX

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I

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a.

(9.

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n m

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1
, c
0

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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 gasification 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 charsteam 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 In the com-

Figure V - 7 because one mole of H20 produces one mole of H2.

bustion zone, H2 Concentration is almost zero because of complete hydrogenoxygen 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.
c a t i o n is discussed.

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 -

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 conditions.

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 Conversion

Case -

Coal Flow Rate

(lbs/ft* 637 191 hr) Air/Oxygen Oxygen Oxygen Air Air
Air

Pressure (PsigI

(%I
98 98 98 95
95

1
2

500
500
500

3
4

637
637 191

40

40

Other c o n d i t i o n s a r e as follows:
Coal : Mole f r a c t i o n of oxygen: Particle size: P i t t s b u r g h No. 8 Oxygen, 0.94 Air, 0.21 0.79 i n .
0.4

Bed voidage:

25
P = 500 psi$

Conversion
Goa(

Feed

= 98 % = 637 Z b / f t 2 h v

2c

Oxygen $(own Pittsburgh No. 8

IS

IO

5
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

= 500 psi$

Conversion = 98 % Coat Feed = 191 I b / f t 2 h r Oqgen Bbwn . Pittsburgh No. 8

0'

(0
0 '

/
3.2

2.6

2.6

3.0

Stearn/Coa() Figure V I - 2 .

Design ?lap f o r Moving Bed Coal Gdsifier (Case 2 )

53

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 )

5t

54

51

4c

30

rma s 2000 r"3

20
16 2.4
Figure 1'1-4.

OF

P = 4 0 psi$ Conversion = 95 % Coat Feed = 637 Ibyft'hr Air BIown Pittshrfh NO. 8
2.6

LHV 2 130 Btu/SCF

2.8
SteamAoaI, -

3.0

3. I

Design Map f o r Moving Bed Coal Gasifier [Case 4 )

22
20

I5

10

Tmar d 2000 'F 0 2 /30Btu/SCF LHV

P = 4 0 ~ ~ ) Conversion = 95 % Coat Feed = 191 Ib/ft'hv

Air Blown

Pittsburgh No. 8

2.2

24

26 .
Steam /Coal

2.8

2.9

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 :
Temperature of wall, steam and a i r : Temperature o f i n l e t c o a l :

33.0 Btu/hr

ft2

O R

700'F 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 2000F, 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.

H w t o change d a t a and equations i n t h e program o

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 /Line No. MAIN MAIN MAIN MAIN MAIN MAIN MAIN MAIN MAIN
CPSOL
22

Variable /Equation

Expression Step size for integration along bed height Print all intermediate steps if true. Print iteration history if true. Plot figures if NPLOT is

Default Value a
2.0 (cm)

DZ
DEB

25 25
?6

FALSE TRUE 1

MON
NPLOT IRT. GT. Equation Equation

one.
29
147
148

Number of input data set Specific heat of carbon Enthalpy of carbon Upper limit of iteration along bed hei ht Maximum h i h e g ! = - DZ Molecular weight of tar Heat capacity of coal Rate of char-oxygen reaction Rate of char-steam reaction Rate of water-gas shift reaction Rate of hydrogen-oxygen reaction Rate of char-carbon dioxide reaction Rate of char-hydrogen reaction

(-1

(cal/g-rno1e O K )
(cal/g-mole OK)

209

J. LT.
AMW

348 (-) 78.0 (-)

240
2-3

Equations Equations Equations Equations Equations Equations Equations

(cal/gmK)

RATES 25-37 RATES 38-41 RATES 42-46 RATES 47-52 RATES 53-55 RATES 56-58

59 Table VI-1. (cont.) Subroutine /Line No.

CONSTK
4

Variable /Equation
CKlO

Expression Reaction rate coefficient of devolatilization for lignite Activation energy of devolatilization for lignite Reaction rate coefficient of cracking for lignite Activation energy of cracking for lignite Reaction rate coefficient of deposition for lignite Activation energy of deposition for lignite Reaction rate coefficient of devolatilization f o r subbituminous coal Activation energy of devolatilization for subbituminous coal Reaction rate coefficient of cracking f o r subbituminous coal Activation energy of cracking for subbituminous coal Reaction rate coefficient of deposition for subbituminous coal Activation energy of deposition for subbituminous coal

Default Value 5.1 x 104 (l/sec)

CONSTK

El

16,200 (cal/g-mole)

CONSTK CONSTK CONSTK CONSTK CONSTK

6
7
8

CK20

8 x l1 o'

(l/sec)

E2
CK30
E3
CKlO

2 6 , 5 0 0 (cal/g-mole)

1.1 x 103 (l/sec)

4,000 (cal/g-mole)
4 7.5 x 10 (l/sec)

13

CONSTK

14

El

18,700 (cal/g-mole)

CONSTK

15

CK20

CONSTK

1 6

E2

27,750 (cal/g-mole)

CONSTK

17

CK30

2.5 x 104 (l/sec)

CONSTK

18

E3

5,500 (cal/g-mole)

60

Table VI-1. Subroutine /Line No. CONSTK

(cont.) Variab1e /Equation CKlO

Expression Reaction rate coefficient of devolatilization for bituminous coal Activation energy of devolatilization f o r bituminous coal Reaction rate coefficient of cracking for bituminous coal Activation energy of cracking for bituminous
coal

Default Value

22

1.1 x lo5 (l/sec)

CONSTK

23

El

21,200 (cal/g-mole)

CONSTK

24

CK20

9.7 x lo9 (l/sec)

CONSTK

25

E2

29,000 (cal/g-mole)

CONSTK

26

CK30

Reaction rate coefficient of deposition for bituminous coal Activation energy of deposition for bituminous coal Density of coal

5.3 x lo4 (l/sec)

CONSTK

27

E3

7,000 (cal/g-mole)

BLOCK DATA

0.8 (gm/cm3)

BLOCK DATA 7-9

AB Bc

cc

Coefficients of Cp in Subroutine CPH (for coJ co2, O2, H2J CH4, H20, N2) Heat of formation at standard state (for (COJ co2, O2, H2, CH4, H20, N2) Thermal conductivity of the particle for subroutine DEVO Initial coal density f o r subroutine DEVO Heat capacity of coal for subroutine DEVO

(cal/g-mole

*OK)

BLOCK DATA 10

HFO

BLOCK DATA 11 BLOCK DATA 14 BLOCK DATA 15

THK
DENSO CP

4.0 x
=OK

(cal/cm sec)

1.0 (gm/cm3)
0.4 (cal/gm
=OK)

61
Table V I - 1 . Subroutine /Line No. (cont.)

Var i a b 1 e /Equation RK2

Expression Reaction r a t e c o e f f i c i e n t s of-char-steam r e a c t i o n f o r t h r e e kinds of c o a l Activation energies of char-steam r e a c t i o n for three kinds of c o a l E f f e c t i v e f a c t o r s of steam-gas s h i f t r e a c t i o n t o account f o r t h e d i f f e r e n t type of a s h Reaction r a t e c o e f f i c i e n t s o f char-carbon d i a x i d e r e a c t i o n for t h r e e kinds of coal Activation energies of char- carbon dioxide r e a c t i o n for t h r e e kinds of c o a l

Default Value

BLOCK DATA 19

930.0 (g-mole/mole 2250.0 C atm 70.0 sec)

45,000 (cal/g-mole) 42,000 30,000
0.0068

BLOCK. DATA 20

AE2

BLOCK DATA 21

WG 3

0.0155
0.014

BLOCK DATA 22

RX5

930.0 2250.0 70.0

45,300.0

BLOCK DATA 23

AE5

42,000.0 30,000.0

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 temp e r a t u r e s lower than 2 0 ' . 20F

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 70F 5'

and

10'. 80F
3.

In t h e combustion zone, the temperature must be h i g h e r t h a n 1 0 ' ; 70F

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 expression.

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 The program u s e r

agglomeration of coal (most o f them use r o t a t i n g g r a t e s ) .

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 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

t h e a b e d wall.

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 devolaMost k i n e t i c c o n s t a n t s

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 .

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 There-

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 .

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

= = =

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 carbon concentration (g-mole/cm )

Ecl
'ij

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)
-OK)

C
D

Pi

= 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
= = =
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)

Ei
Eio

=
=

a c t i v a t i o n energy of r e a c t i o n i (cal/g-mole) 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) emissivity of the p a r t i c l e 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 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 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

=
= = = =

F
Hi
h
hC

sec)
O K

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' 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 reaction r a t e coefficient of reaction i

sec) sec)

=
=
= =

O K

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)

k f i1 m
kS

= = = = =
=

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 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

sec

atm

sec)

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

*i
Ri
R j

mass f l u x of gas s p e c i e s i (gm/crn2

sec) sec)

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 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)

64

NOMENCLATURE (cont ) R =
gas constant (atm temperature
(OK)

c 3/gm-mole m

OK)

T
TW

= = =
= =

temperature of h e a t i n g devices or on t h e wall

(OK)

V
V.M. wi
(WL)i

time (sec)
flow rate (g-mole/sec) 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

= = = =
weight l o s s of c o a l due t o formation of gaseous s p e c i e s i 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 mole f r a c t i o n d i s t a n c e (cm)

X1
X

z
%ed
PC

= bed voidage
= = =
3 d e n s i t y of coal (gm/cm )

Pi
Q

d e n s i t y of s p e c i e s i (g/cm 3 ) 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. Anthony, D. B., and J . B. Howard, AIChE J . ,

2.

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 Pressure 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.
6.

Des. Dev., -, 153 (1963). 2

Feldkirchner, H. L . ,

Feldkirchner, H. L . ,

and H. R. Linden, Ind. Eng. Chem. Process

and J . Huebler, Ind. Eng. Chem. Process Des.

Dev., - - 4, 134 (1965).

7.
8.

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. 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.
11.

Jensen, G . A . ,

Ind. Eng. Chern.

Process Des. Dev, - 314 (1945). 14,

Johnson, J. L., Adv. Chem. Ser.

1 1 145 3,

(1974).

12.
13.

J o l l y , L. J . , and A. Pohl, J . I n s t . F u e l , - 33 (1953). 26, 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). Chern. Eng. Prog., 5 8 ( 3 ) , 33 (1962).
7

15. Moe, J . M.,

16. 17.

R u s s e l l , W. B . , (1979)

D. A. Saville,

and bl. I . Greene, AIChE J . , - 65 25,

Singh, C . P . P . , and D . N . S a r a f , Ind. Eng. Chem. Process Des. Dev., - C3), 313 (1977). 16

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. 21. 22.

Suuberg, E. M., W. A. Peters, and J. B. Howard, Ind. Eng. Chem. Process Des. Dev., 17,37 (1978).

4,

Wen, C. Y., and J. Heubler, Ind. Eng. Chem. Process Des. Dev., 142 (1965).

Wen, C. Y., Ind. Eng. Chem., - 34 (1968). 60,

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. Wen, C. ,Y : and S. Tone, ACS Symposium Series, No. 72, Chemical Reaction Engineering Reviews, Houston (1978). 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. Yoon, H., J. Wei, and M. Denn, AICM J., 24, 885 (1978).

25.
26.

27.

67

Appendix A

NOMENCLATURE FOR THE PROGRAM

68

Main Program and Subroutine INPUT, RATES, CPH, CPSOL, CRECT and DEVO
AB, BC, CC AC

coefficient of specific heat correlations fraction of undevolatilized carbon to fixed carbon ash flow rate (gmlsec) flow rate of air (lbjhr, g-mole/sec) fraction of fixed carbon and volatile matter in coal molecular weight of tar cross-sectional area of bed (cm ) ash content in coal (wt %) carbon feed rate (gm/sec) concentration of carbon (g-rnole/cm
3
)

AF
AIR

AMF

AMW
AREA
ASH

C
CAR

cc
CCOM CDEVOL CI R

carbon feed rate into the reaction section (gm/sec) estimated amount of carbon consumed by combustion (fP/sec) amount of carbon consumed by pyrolysis (gm/sec) bed circumference (cm) amount of carbon consumed by hydropyrolysis (g-mole/ sec) coal feed rate (lb/hr, gm/sec) thermal efficiency (%) core radius/particle radius amount of unreacted carbon at the exit (gm/sec) specific heat of gas and solid (cal/g-mole cal/gm OK) OK,

CMET
COAL COLDE CORE

corn
CP, CPS CPGIN CPMG I N

molar average specific heat of inlet gas (cal/g-mole

OK)

molar average heat capacity of inlet gas (cal/OK) array f o r table outpuz

cs

69

D DCARBO

=
=

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 amount of carbon consumed by p y r o l y s i s (gm/sec) amount of CO, C02, (g-mol e/sec) logic21 v a r i a b l e .

K O , DC02,
DEB DF (1)

---

---

formed during p y r o l y s i s

=
= =

P r i n t a l l intermediate s t e p s if

its content is t r u e .
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 amount of gas formed during p y r o l y s i s (gm/sec)

DGAS
D IA
DP

= diameter o f bed ( f t , cm) = p a r t i c l e s i z e ( i n c h , cm) = amount of t a r formed (gm/sec) =

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)

DTAR
DZ
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
=
bed voidage equilibrium c o n s t a n t f o r r e a c t i o n 2, 3 ,

EP

EQ2, EQ3,

--

---

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,

..

FASH

= =

mass f r a c t i o n of C ,

..

ash i n c o a l

F I (11 FILM FIXC FN2

GAN, GS

same as F
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)
f i x e d carbon c o n t e n t i n c o a l (wt %)

= =
= =
=

flow rate of n i t r o g e n (g-rnole/sec)

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) amount of carbon, hydrogen and oxygen i n v o l a t i l e gas excluding methane (gm/sec> h e a t of formation (cal/g-mole)

GC, GN, GOXY

70

HFO
HLOS

= heat of formation at standard state (cal/g-mole)

heat loss rate (cal/sec

cm)

HR
HT

= heat of reaction (cal/g-mole) = bed height (ft, cm) = heat transfer coefficient (Btu/hr cal/sec cm2 * O K )

HTC
HV HVCOAL HVG

ft2

OF,

= heating value of gas species Ccal/g-mole)

=

heating value of coal (Btu/lb)

= heating value of product gas (cal/g-mole, Btu /SCF)

IND
ISW
I T
Imp

= Indicator of program function: DESIGN if IND = 1, SIMULATION if I N D = 2

= variable used in library subroutine NLDEQS
=

iteration counter

=
=

coal type counter for array CS ash layer mass transfer coefficient (g-mole/atm sec) logical variable. Print iteration history if its constant is true. cm3

J KASH
MON

= =

N, N S F , N154
OAIR

= variables used in library subroutine NLDEQS =

fraction of oxygen in air

P
PA PGAS

= pressure (psig, atm)

= design parameters, either carbon conversion in fraction o r bed height in feet

= =

fractions of components in product gas (g-mole %) 3.141592

PI
PVOI D

* particle voidage
= =

R
RATE

gas constant reaction rate (g-mole/sec

cm3 )

71

RHOC

= density of coal (gm/cm )

=

RMO I ST
RTG, RTS

moisture content in coal (wt %)

= residence time of gas and solid in bed (sec)

SH

Sherwood number
total solid output (gmlsec) steam feed rate (lb/hr, g-mole/sec) total gas flow rate (g-mole/sec) total solid flow rate (gm/sec)
a
3

sour
STEAM SUMG
SUMS

T
TAIR TAR TB TCOAL

temperature

(OK)

feed temperature of air composition of tar

[OF)

C , H. 0, N

variable used in library subroutine NLDEQS feed temperature of coal

(OF)

TEST3,
TGIN

..
=
=

rate of consumption of each gas species (g-mole/sec) feed temperature of gas mixture
(OF)

THL
'IMAX

total heat loss (cal/sec, Btu/hr)

(OK, OF)

= maximum temperature in bed

=
= I

TSTEAM
T W

feed temperature of steam wall temperature

(OF, OK)

(OF)

VEL

superficial velocity of gas or solid

VM
VMD
WMI

= volatile matter content in coal ( w t 4)

= fraction of volatile matter released during pyrolysis

= molar average molecular weight of gas = carbon conversion

xc
XCAR, XASH

= mass fraction of carbon and ash in char = molar fraction of CO,

xco,

..

..

, H20

in gas

72
X1,

.., X 8

array to store temperature and concentration p r o f i l e s distance from bottom of the bed (cm)

I = 1, Temperature I = 4, co, I = 7, CHq

I = 2, carbon I = 5, o2

I = 3, co

I = 6, H2

I = 8, H20

Subroutine DEVOL, I N I T , CONSTK, DFN and DFNN

CK1 CK10 CK2 CK20 CK3 CK30 CNST CNSTW COAL0 CP CPW DEFF DEML DENS0 DENW DH DP
DYCI)

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 ) 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) 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 ) 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 ) 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 ) 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 ) 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 )

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 )

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 )
heat c a p a c i t y o f c o a l Ccal/gm
OK)

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 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 )

OK)

2 molecular d i f f u s i v i t y (cm / s e c )
i n i t i a l c o a l d e n s i t y (gm/cm 3 ) d e n s i t y o f t h e h e a t i n g elements (gm/cm) h e a t o f r e a c t i o n (cal/gm) p a r t i c l e diameter (cm) 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 ) 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) a c t i v a t i o n energy of c r a c k i n g (cal/g-mole) 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) 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 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 current s t e p s i z e (sec)
2

El
E2 E3 EPS FR

74

HMIN
HOV

= =
= = = = = =

smallest permissible step size in library subroutine

DREBS

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

HOVW

IER

IND
INDP

convergence indicator in library subroutine DREBS indicator for printing the results the maximum order of the rational approximation in library subroutine DREBS input indicator in library subroutine DREBS the number of equations in the system

m
JSTART

N
P RT

= pressure (atm)
=

dimensionless radius of the particle

s (1)
SHN
SIGM STEP

= variables in library subroutine DREBS =

3 :

Shemood number Stefan-Boltzman constant (cal/cm2 * step size in the time scale (sec) time (sec) char concentration (gm/cm3 ) calculation parameter (gm) solid temperature
(OK) O K

sec)

T
TCD TCM TEM

=
=

=
= =

TEMF
TEMO
TEMWP THK TWLG

final temperature of the system

(OK)

=
= = =

initial temperature of the system

(OK)

temperature change due to the heat of reaction thermal conductivity of the particle (cal/cm sec) total weight loss of gas (gm/gm-feed coal) total weight loss of tar (gm/gm-feed coal)

(OK)

O K

TWLV

75

WD, WDP
WG B
WS G

mass concentration of char (gm/cm )

m a s s concentration of gas at the bulk stream outside the particle (gm/cm3)

mass concentration of gas at the particle surface

(&a31

WLG
WLR
WLV

weight loss of gas at time T (gm/gm-coal) total weight loss at time T (gdgm-coal) weight loss of tar at time T (gm) molecular weight of inert gas (gm/g-mole) molecular weight of gas (gm/g-mole) molecular weight of tar (gm/g-mole) mass concentration of tar at the bulk stream outside t h e particle (gm/cm3)

WI M

WMG
WMV
WVB WS V

mass concentration of gas at the particle surface

Cgm/=3)

x1
x2

weight fraction of tar formed during devolatilization step weight fraction of gas formed during devolatilization step dependent variables

I = 1, tar mass flux

I = 3, i n e r t gas mass flux
I = 5 , gas mass concentration

I = 2, gas mass flux

I = 4 , t a r mass concen-

tration

I = 6 , inert gas mass concentration

coal concentration (gm/cm3

76

Appendix B PROGRAM LIST

77

---C

c
I

C C

Ir

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 LURGI TYPE I T H A S TWO FIJNCTIONS I CALCULATE CAWHON COiYVERSION 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 , - ___ __ - - --

INPUT RATES - CPH CPSOL --CRECT DEVO

DEVOL --INIT
DFNN DFN --- X , U L
----

CONSTK

T O HANDLE DATA INPUT TO CALCULATE REACTION RATES (GMOtE/CM3-S) 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 TO CALCULAT THE HEAT CAPACXTY OF C O A t T O A D J U S T - X C B Y SECANT hETHOD TO CALCULATE THE AMOUNT A N D COMPOSITION OF VOLATILE PRODUCTS TO C4LCObATE THE AhOUNT OF VOLATILE PRODUCTS 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 ) TO CALCULATE THE COAL CDHCENTRATION [ P Y R O L Y S I S ) TO SUPPLY THE D I F F E R E N T I A L EQUATIOFiS FOR SOLVING MASS AND XONCENTRPTION OF S P E C I E S ( P Y R O L Y S I S ) T O GET THE RATE CONSTANTS FOR S P E C I F I E D K I N D O F COAL
(PYROLYSIS)

3003-3004
3OQ! 3006 3007

~002

LOGICAL DEB, MON, OK

3006

IOlC 3011 I012 1013 3014

IOl!
1016 201E

>oos

IO17

--COMMON _ I - D 6 - / EP HTC, 'fW _ _ _- - . ___ . --- COMMON / RP / RA*Et6) COMMON / X X / XCO XCO2, X O Z , X H 2 , XCH4, XH20, XCAR, XASH COIYE(ON / FF / F ( 8 - - -- - -__ _.___ - - -- - - - .. -______COMMON-/.. HE - L . . H ( 9 p - - C P ( 9 ) CQMMON / R H O / RHOC COMMON / R D / C e CCOH, AC COMMCN / DEB / U K ------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 DIMElvSiON y1(350!, I c H A R t f A DIMENSION PGASt81, C S ( 3 5 0 1 0 HV(6) T A R ( 3 ) p HR(6) DIMENSION E(81, DFt81 I FI&8), D ( 1 2 4 1
.

COMMON / D l / RMOIST, V M F I X C ASH COMMON-CD2-I>-C E X + - F O :-EN I - FASH --S COMYON / D3 / C O k , STEAM, A f R , 6 A I R , TCOAL, TSTEAH,- TAIR---'---COMMClN / 04 / I V D I T Y P E COMMON / - D S / HVCdAL, P D I A , D P , V M D , P A

IO1 5
1021 1021
)024 1025
1023
102c

I025 102

3031 --

IO26 302s 303C

6 3 H 2 7 * CH4 8 t H20 -- - - - - ~ c - NPLOT = IRT = 0 111 IRT = IRT + 1 I F ( I R T GT, 1 ) STOP _ _ C A L L INPU'P I F ( DEB ) WRITE ( 6 , 6 8 1 Ir
C

I S T

2 = c

co

4 9

c02 N2 - --

5
. -

02
- _

__

-_

_ ____ _ _ _
-

__
--

3031

2 C

CONVERSION OF U N I T S TO CGS SYSTEM COAL

- --

_-

--- -

__

--

__ _-

COAL

4 5 3 a 6 1 3600.0

0033
0036 037. --8030

8%

+
-

AIR 453 32 0 1 453 = STI E A M

_-.

M = (
f

0039

0040 04 1

0042

a L

- c f
--0044 0045

= ('P-+ 14 7 HTC = HTC * 5 5 2 e o 3600 _. __ _. DP a DP * - 2 . 5 4 IF ( DEB 1 WRITE (6,101 COAL, STEAM, A I R , TCOAL, TSTEAM, T A I R , + P, HTC, TW .__ __
P
.
~

TCOdL + 4 TSTE 4 H t ( . TA I R + 460 TW + 460

(

*J6

O * (
600 0
1 1. -8-

+
.

78

1 J

J0/] *

TO EVALUATE OTHER CONSTANTS AREA

f

0043 0046

. -

.CIR =-PI * - D I P 30,4i A C 0 ( 100,o VM VMD

FASH e A S H I
I I

DIA

DIA

* * * 30 100,O

48

--

30.48

RMOIST

*_-PI
w

/ 4.0 A S K ) -j

(-ioo,o-i-~

A = COAL FASH F 0 0 5 0 - - - --CCOK-= K - = -dCO AIR -* *- O A IOLh -fUwc ,) c ) - - -- @ , 0051 CC f C AC 0052 FN2 AIR ( 1,O OAIR 1 0053 X N D ,EQ, 1 1 XC = PA *-3%4p -3 0 5 4 - 5 4 r F 3 0 IblD-,EQ,-L HT--A*-3%4P i i - k I N N D ,EQ. 2 V X C a 0 ,e999 I D O 9 0055 e

0048 0048 0049

C C

COAL COAL

= * *

* FC *F C

___

I
0057
0056

0058
0059

0060 0061
0062

I GAS -c---- N L E T - TEMPERATURE CALL CPH 9, TAIR ) CALL CPH 5 , TAIR 1 CALL CPH ( 8 , TSTEAM 1 r __ -___ _ _ __ ( 1 0 O4IR I CPC91 + O A I R CP(5I CPGIN CP(81 CPHGIN = A I R t CPGIN + STEAM TGIN = ( A I R * CPGIN T A I R t STEAM CPC81 * TSTEAM -E- - ___ -~ _ _ _ _ IF ( DEB I WRITE ( 6 , 1 6 1 TCIN

_-

) /

CPHGIN
-

0063

-c- C

C C INITIALIZATION

I T Fi 0

I
0

0065

0064

0070 -0071-

0868 0069

0066 62-

C BEGINNING OF OUTER LOOP OF ADJUSTING XC L 100 1T-GTT-t 1 T M A X = 0.0

COUT C ( 1.0 RTC 8 0,O _ _ __ -RTS - 5 -0.0 ____
J

1-

XC 1

--QO

__

4. 0075 0076 0077 007s 0079

0072 0073

c;

_ _ __

= = = = =
-

TGIN COUT
0-0 A ~ R OAIR 0.0 STEAM
__-

0,o

~-

0000 -6081
_.

\ .

IF IF

.om2 0083 0084

C C GRAPHICAL A N D TABLE OUTPUT C SUMG f A I R + STEAM -- YltJ = 0 0 X i ( J { = TEIN lr8 460.0

MPN I WRITE { 6 , 2 0 { I T DEB I WRITE 6 1 3 2 FI

_. . .

__ - - _ _ .

__

L O O - - -

0089

8%8 8 00

0085

79

--nnQlisLLMC-FW

FIRST CALL MLDEQS, INTEGRATION INITIALIZATION C 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

0100 0101

f'iiM6 LT, F 1C f OE-10 ( 8'1 1 F ( 8 ) + l + F

- -

00 .

0102 L l . Q 3 -

0104 0105 0106

L l - l l - l -

C MOLE FRACTION OF GAS a b XCO = F(31 / SlJMG -- d C 0 2 - - = F [ 43 I S U M X02 = F(51 / SUMG' XH2 = F ( 6 ) / S U M G 4 f Fig! SJ;G C C TOTAL SOLID PLOW HATE

a r o a L u u - n n F J a
C
CI

i
H M

C MASS FRACTION OF SOLID -O .O l

9- - . - Y t A R .= F C 2 I d -S U XASH f AF / SUMS 0110 e

P 0111 T = F(1) CALL RATES ( T 1 0112 a L -----.0113-D-80 K - t L 3 0114 180 IF c R A T E ( K I ~ L T , 0 . 0 011s DO 200 K = 4 , 6 0116 ZOO IF C RATE(K1 ,LT. 0 0 .

EVALUATE RATE CONSTANTS

I RATECK) 1 RATE(K1

O'
f

00 .

00 .

Oil7 0119 0120 0121 - a 1 2 2 0123

0124

-0 18- _ _

...

__

-)--T4 = m R A T E ( 3 L RATEC31- L E' f 4 J * AREA DZ ' = ( R A T I ~ S TEST4 ,LE. F(41 I GO T O 220 TEST4 .LE. 0.000 01 1 GO T O 220 SI = RATE(5 l * F ( 4 1 . / TEST4 T 4 ,EO, 0 - 0 I GO T O 220 3) T4 F(41 / TEST4

0 0

-:.;
* *

~ _ _ _

0125 0126 0127 0128 0129

i20

TEST6 = ( T4 + RATE(4) + 2,O RATEC6) IF ( TEST6 ,LE. F(61 I GO T O 2 4 0 - - I F ( TEST6 .LE. 0,00001 1 G O TO 2 4 0 = HATE(41 F(61 / TEST6 = RATE(61 F(6) / T E S T 6

AREA

DZ
-

!f%::{

- -

130

C
yr

IF

T4 .GT. 0,O

I RATE(3)

z:

RATE(31

F ( 6 1 / TEST6

c co
240

80

1 2133 134 135 136 137138 139 140 141 142143 144 145 146-

ljl

-I -F
yr

TEST3 = RATE(3) AREA DZ - --TEST3 ,LE,-F(3J GO--TO 260--------T E S T 3 LE. 0 000 1 1 G O T O 2 6 0 HT(1 !f1 = F l 3 1 dATE(31 I TEST3

4*

--

560

=
RATE(3)

RATE(2)
F(81

RATE(31

AREA

DZ
--

RATE(3) / TEST8

RATIO = 1 0 = ( RA~IO 2 o I + TESTS-= - ~ - A s - * ~ T E ( ~ ) IF T E S T S ,LE, F ( 5 J 1 IF TESTS .LE. 0,0000 RATE(1 = RATE 1 FC ~ATEC4E--R~SE~4L*--C( c" SPECIFIC HEAT OF COAL "
580
AS

147148

I49 150
153 154-

ta

155 156
157 158 159 160 161

CALL CPH 9, T 1 CPMG = CPt91 FN2 329 K = 3 . I CALL-CPH ( K ; T I CPMG = CPMG + CP(K1 3 2Q 2 0 N T I N U F C C HEAT OF R C -RATIO HR(11

F(K1

_-

-_

- - - --

+ /

HR(6

DF 2 P AREA RATE 1 1 + RATE 2) + RATE(5) + RATE(61 3 12.0 RPTEtl) RAT1 - / - - t - i , O + RATIO I + RATE(21 t AREA.* +DF(4) TE(3) + * ( * RATE(S1/ ( 1.0 + RATIO ) + RATE(3) R 2.0 = AREA RATE(1) 164 + * RATECS) 3 ( RATE 1) f .(-f,.O l -a - JF(5) =: AREA +.RATTO / 20 ) ' / ( 1 0 . . + + RATIO I RATE(4) / 4 . 0 1 OF 6) t AREE * ( RATE(2) + RATE(3) RATE(4) 20 . RATE(61 1 166 AREA * RATEC6) 167 - .- - 168 -_----OF a E A R E A * A RATE(4) * RATE(2) w RATE(3) I a 8 HEAT GENERATION C 169 HR(3) +A8 f ( -HR(l).*.RATEClI ) HR(5) RATE(3) I HR(6)E A RATE(6) 1 AREA A9 t -HR(2 RATE 2 RATE(5) AR 170 A10 = HR(4j * RATEIQ) AREA 171

if!

--Fji ~D'3

-* *

C HEAT LOSS C

c.

-*

* *

*
-

- -

0011: 0174

HLOS

THL

IF

( HLOS
E

HTC

THL

,LT

CIR

HtOS

0,O 1 HLOS
02

* *

T W

d.0

81

6 SPECIFIC HEAT OF SOLID

018f 0185 019c -_ 0191

9187

4194

0191

019;

1
0191
0196

FLOW RATE 4 6 U U M G = - F L DO 380 K 3 8 IF ( F(K1 L ' f m 0.0 1 F(K1 i 0 , O 380 SUMG = SUM6 + F(K1 A T = F(11 IF C T , G T , THAX 1 T M A X = T VEL o S U M G 22400.0 * r ( P + - e A G E DU-YEL - R T G - 2 TOTAL S O L I D FLOW RATE 0
a

TOTAL

GAS

273,o

* _AREA ___

__

RTS

VEL

UMS

AF-+42 21- . SUMS / RHOC DZ / VEL + RTS

10 .

EP 1

AREA-)----__ -

--

_. .

____

- . .

___._ -

0205

0209 0210 0211

--c.

IF ( J .LT. 348 1 GO TO 460 - -- -C M A X I M U M LENGTH EXCEEDED e

b

_.._

__ -.

__

. -

0212 0213

_ _ _ . _ _ _ _ _ _ _ W R I T(E , S b I 2 6 IF ( MOB WRITE ( 6 , 2 ) F

2 / 30 4 0

-._- - - __ ___ __

--

(6r60'

I214 ,215
I216

,217
,218

GO TO i l l TERMINATION CRITERION r. _. -_ 460 IF I N D ,EQ 2 I GOyO-C80 #L?, CC 1 G O TO 140 GO TO 00 IF

WRITE (6,24) J, 2, SUMCp RTS, R T C , THL, TMAX

82

yr

-.

F121

END OF INNER LOOP C DEBUGGING

TERMINATION CRITERION FOR OUTER LOOP

,227 ,228 ,229

1225 ,226-

,223 ,224

1320 ,231

1232

_____
1233

- C - E N D -OF.-QUTER-LQQP C

C DEVOLATILIZATION

#-(8) t 2Q.O

O--*-F-(4

-+-32

?id2

0-

PC51-+-2.4

*-F(6)

-+

1237 ,238 1239 ,240

DCO, DCO2, DH2, DCH4, DH20, D N 2 ,

1241 )242

F(31

F(31

+
+

DCO
DCH4 DMOIST

)243)244 1245

E
I

F 8

)246

+ OH20 + TAR(1)

CMET

lZOO

)253 1254 1255 1256

)252

I257
I258 1259

CALL CPH ( 9 , CPMG = CP(91 DO 5 8 0 K f 3 , CALL CPH ( K D 580 CPMG = CPMG + CPMG CPMG - --T = T CPS F(1) 3 T C

* T ( ) FN2-t DN2- - I 8 T 1 F(K1 * * COAL / CP(K1 TCOAL ) SUMC SUMG DTAR * * f T

--

_____

/-CPMG

/ AMW

DHZS)

-_

C GRAPHICAL OUTPUT fl

83

E TABLE OUTPUT
P

3270 3271 2272

-660--CS

328 1 3262- - 3 O U O N I I I I N I I E C ?2%3 PGAS(6) 00 . 3284 ( FN2 + DN2 ) 100.0 / SUMG 3285 P p G ~ I ; ( L = _ D H ? S - * l O e , c r J - s u M G - - CPS = CPSOt ( T G I N 1 r, b - d U M G - + SUMC Jb-36OOt0--/-453 6 _ _ _ _ . _ _ _ _ _ _ _ _ _ SOUT = ( COUT + A f 1 3606 0 1 453.6 COAL = COAL * 3 6 0 9 . 0 / 4 5 3 . 6 THL r: THL I 3600 0 / 252.0

m 1280

9278

3276 1277

3273 1274 1275.-

--

--J,K -= F(k)--* 3 6 0 0 0-/-453.6---a CSIJ,i{ T 1.8 - 4 6 8 . 0 ? EVALUATION OF E F F I C I E N C Y , ETC. -STDE 8 1 0 . C F(8) DMifST DHZO 1 / STEAM a b SUMG 0 SUMG F ( 6 l + DTAR / AHW HVC-r~--94052,-OJILTAR(1)--+5~798~*-TAR(2)--)-/--(-SUI4G-t AMW- 1 DO 6 8 0 K 1 6 680 HVG s HVG + kV(K) F(K+2) 1 SUMG HVG L: HVG 537.0 / C 252.0 0.791 520.0 1 rSUMG 3 SUMG DTAR / A M W DO 700 K = I 5 PGAS(K1 = FCk+2) 100.0 / SUMG

DO 6 6 0 K

-* -

II

. -

.-___---

= T G f N * 1.8 ThAX 0 T M A X * 1.6 COLI) = HVC * SUkC --20-72u= 1 -4

TdIN
720

1 2 -I

1 8---466,0-.

DTAR = DTAR $600.0 / 453.6 IF C IND .EO, 1 1 HT = 2 1 30.48

TARCK)

TAH~K

--*

460.0

460.0

___ - __ --

347.46

100.0

/ C HVCOAL

COAL )

100.0

I DT-AR

02-990304 0 3 0 __ 0303
0304 0305 0306
0307 0308 0309
.

0298

0300

- --

?60

--

WRITE

WRXTE
HVG,- T r - DTAR,- SOUT, T G I N , THL,
WRITE 6 , 5 8 HT WRITE t 6 , 6 4 3 XC.

0311 Ob12

0310

__

I F ( NPLOT .NE.

1 1 GO TO 1 8 0

e!

.-

__

--

480

GO TO 1 1 1

C
a

SUBROUTINE INPUT
V M , FIXC ASH FO - F N f S PASH-'EAk, A f R , bAIH, TCOAL
'DF

85

TJTEAM, T A I R

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

-1Q-PO 15
m
b

20

R M A L(20A 4.) FORMAT( $Floe31 2f1)

-

WRITE ( 6 3 8 5 WRITE ( 6 ,40 I RMOIST, V M , FIXC, A S H ---G- - . FORMAT 1Hl 8 30 FORPAT / 1 35 FORMAT 36 -FORMATL'X;3a C / 40 +FORMAT 'VOLATILE', + fCARBOll1 / 3 - F 0 R )1\ A T-- C l C 0 -4 2 - FORMAT ( 1 CO 44 FORMAT ( CO 46
1

1x

SI NPUT-, s I ASH

b~

i1x 1

lo('*')

ous

MIt!OU '1 1

.'

tflQfSTUREf 'MATTER' I

2Xp

50
a

FORMAT C / /
+ I

OXYGEN
(/
I

ULTIMATE ANALYSIS NITROGEN SULFUR

-'

/ / 7 X , 1 ARBON / 3 X t 5F 0 3 ) .

HYDROGEN',

COAL FEED RATE 0 I , F':':i; LB/HR'/ FEED HATE--.-3- I P - PfO, 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 F1093, + L-TEMPERATURE OF. STEAM _ _ -.= 8 I ' FlO.3, I F I / + TEMPERATURE OF AIR tu F10,3, a b WRITE(6 7 0 H V C O A L , P D I A DP --IF1Nb-,lO.-l - -WRfTE-(h,72 - ____ -IF 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 WC31ITYPEj : R Y G 3 : RkG3 .NE. ,OD1 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 = F10,31 BTU/LB 70 +F O R M A T ( / / 1I PRESSUREVALUE-OF COAL a 1 : F10.3, 1I PSIG 1 /1 /
____+---!-STEAM

c 60

FORMAT

';

.-

..

-..

-. .

FORMAT 72 FORMAT 74 -18 - -- F O R M A 2

-.

+ + +

FT 1 / l3CH t /

86

80

LETURN END

+ + FORMAT - e - . __ + +

--

SUBROUTINE CPH(M,T) COMMON / HCAP / AB(7) ,BC(7) ,CC(7) tHFOC7) COMMON / HE / H(91, CP(9)
2 9 8 1 T= 2 9 8 I F C T ~ C T .2006.) T= 2060, - --

TT = T IF(T,LT.

-- -

5 6

END

RETURN

. .

..

053
055
054

400
C

IF ( X C 0 2 LE 0.0 1 GO TO 5 0 0 E05 t E X P t 26 9238 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 + *P* tic02 " P XCO xco E05

-*

87

057 358-

056

$00
II

IF ( X H 2 , L E , 0 0 GO T 600 E06 0 LXP ( 13,4489 + PO998 5 / T 7 0869 8Q37 5 - / . R A T E ( 6 ) - = -EXP + SQRT ( P X i H 4 1 E06 1 I CAR

- *

-*

i.->-# - * -(-p

XH2

I).----

361

)61

r C

RETURN

10

FORMAT

('

FROM RATES

T, RATE

1,

7Ei506

I63

END

10 1
102

)06 JOT
108

,os

)04

103

SUBROUTINE DEVO ( W M I , T, CMET, DCO, DCO2, DHZ, DCH4, DH201 DMZ DH2St DTAR, TAR I C DIMENSSON TAR(31 LOMMON-L-Dld-RMOIST p-VM-FIXC ASH COMMON / D2 / FC F H FO, PN fi FASH COMMON I D 3 1 COAL, ATEAM, AfR, 6 A f R , TCOAt, TSTEAM, T A I R COMMON 1 F F / F(81

-CQMMOK_LRlLl'CCO#-,-AC

-_

TO

UQ

109

TT

TCOAL
0

23-

20 21 22

15 16 17 18 19--

12 13 14

11

----CALL-DEVaLt41ML-~Q-AR-GAS ) C DTAR=O, 2 C DGAS=O. 5 T = TT AM!! =V &M + FI%C--)- COAL i O O , L / DGAS DGAS AMF AMF COAL DTAR E DTAR TOTAL = DGAS + OTAR cCDEVOL = TOTAL ( FH + FO + FN + FS 1 C O Z CMET = ( 1.0 AC 1 * FC * COAL CDEVOL

L_--

* *

L
c

IF ( CMET G E 0 0 1 GO TO 1 0 0 . A S - 5 - ( - - T d T A L i - CMET. -5-OCAS-/-TOTAL DTAR ( TOTAL + CMET DTAR / TOTAL TOTAL = TOTAL + CYET

--

* *

!*

_-

CMET

CO-TUDb

0 0

24 25 26-

27
29 30

28.

--TOTAL=..
c

31

DTARI- C F C - + a TOTAL , = FH TOTAL 8 FO TOTAL

n FC

* * *

3 233 36
37 38
41 42 43
4= 4 A 40

34 35

-.

39

_.

G H a FH ... -. = FO COAL TAR(2)( 3 ) 2.0 s.DH2S COAL TAR GC DGAS COXY GH a D N 2 28.0 DHZS 3400 ----R a GC / F ( 3 ) + F ( 4 ) + FC7) ). R = R / l , O DCO = F(31 R DCO2 f 4 R .DCHQ 5 F!7! R - -- . -. D H 2 0 8 GOX / 1 6 . 0 DCO DCO2 2 0O H 2 a t GH 2.0 DH2O 4.0 DCH4 I / 2 . 0 RETURN . . . . . .- .. ~-...
GOXY
f

** 4

- -** *
. ..

.-

. .

- * - --

**

F . 8

Y001. 1002 i003

88

1004 1005
1006 1007

,009
101 0

?om

301 1 1012 2013-

1014 1015
3026

3017 3018 1019

1027 20291030
1020

1024 I025 )026

3020 1021 3022 )023

1031

1038 1039 1060

5042 1043 1044 3045 5046 3041 3048 3049 3050 3051
3041

1037

3033 1034 1035 1036

1032

3052 0053 3054 3055 3056 3054

3058

3061 9062 5063 d064

3060

3059

3065

0074 0075

0066 0067 006a 0069 0070 0071 0072 0073

IF(J NE 1)GO T O 15 89 30 DO 3 1 K t = l 0 6 31 CONT N U Y(KLl=oto 15 . WLV=(DP/2C.O* l /(Xl*CKl*COAL/3 Om(CKZ+CK3) *TCM) I /DP*6,0 ---dLG=(DP/2 0*CK2tT M DP*6.6 ____ _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 .4X&TIME FOR PYRQLYSIS-= -1 F10.3 I --SEC! --O--FORMAT(// * I 4 x W I ~ H T LOSS OF T A R = 1 , ~ 0 . 4 , 3 OF O A I G L N A L ~ E I G H T $04 4 C ~IkEfGHT LOSS O F GAS =: l,FlO,4,1 FRACTION OF ORIGINAL WEIGHT A L ~ */ X * O # - C ~ A L I* / 4X ITO'fAL WEIGHT FR~CTIOid-OF-~RIGI-NAL SWLIGAT OF' C O A L ! ) LOSS OF COAL =l,F10,4, RETURN
. .--

* *

FRAETION

SUBROUTINE INIT(TEM,I,STEP,Y,WL) 0001 REAL Y(1 R(1) s ( 1 ) WK(29) 0002 COMMON ,dA/Xl, f2 ,CK! ,COAL rCK2 C K 3 ,DEFF,CNST,COALO 0003 COMMON/CC/DP 0004 -_ __ - - - . 000~OATA-HMXN,EPS/1~OE~5,l.OElb/DATA N JM,IND/1,6,3/ 0006 DFNN 0007 IF(FLOAT(I),NE,l,OIGO TO 11 0008 - .----0 0 a a 1 0 Y(lI=l 0 -0010 C O A L =1 i I ~ DO 1 2 K = 1 , N 001 1 0012 S ( K ) = Y CK) 001 3 A 3 C 0N T IN U E 0014 RTtO 0 0015 JSTARTrO 1 1 H=O 001 0016 ___ - _.--- --.R=S+EP*FLOATCI-I) 00170018 1 IF(H.GT B-RT]H=B-RT CALL DREES ( D F N Y Y, RT,N,J M , I N C , JSTART,H,HMIN ,EPS,R ,s, W K , IERI 0019 0020 IF IER,NE o R E T ~ R N _FtRT LT 6 ~ i ? i M U l - . G O - T O ~ o 002o 2 Y c o A L = Q( 1 f RETURN 0023 END 0024

90

EXTERNAL

__--

0001 0002 0003 0004

0006 0007

0005 -

SUBROUTINE DFNN(N,RT,Y,DY) REAL Y(1 D Y ( 1 COMMON / ~ A / X l , ~ 2 , C K l ,COALtCK2,CK3,DEFP,CNST,COAL0 COMMON/CC/DP - D Y ( l ) ~ - C I u * U ~ RETURN

END

..

. . .

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 -___ __ _ _
~~

- .

-.

_ .

- -

- - --

Xl~l,3*VM+0~025 X2n0.0. RkTUPF

CK30=5 3 & 4 E3=7006,0

---__-_--

__

__

END

Ib\jt ,002 ,003

,006 1007 ,008 1009

L
r-

SUBROUTINE CRECT C IT, X , E 1 LOGICAL OK COMMON / DEB 1 OK oKo - -~R U E

91

-.

rOO5

,004

IF C fT .do1 8 x &l =.E,x1

GO TO 100
I__--

RETURN

0.01

1016 201? 1016 )019 ,020

OK
I

LE. 0.999 ) GO TO 200 0-949 $F C 8 GT X i 1 RETURN WRITE (6 1 6 ) X , X 1

t

IF C X

--

ro21 I022
I023 IO26 IO27
L 1023 O 2

WWRk 5'00 IF ( X ,CEO 0 0 1 RETURN . d F .q = u E T U R N URITE ( 16) X , X 1

OK

FACSE,

RETURN

,FAiSE.