Part V

Appendixes
 Appendix A
Conversion Factors
The following table expresses the definitions of miscellaneous units of
measure as exact numerical multiples of coherent SI units, and provides
multiplying factors for converting numbers and miscellaneous units to
corresponding new numbers and SI units.
The digits of each numerical entry following E represent a power of 10.
An asterisk preceding each number expresses an exact definition. For
example, the entry "*2.54E-2" expresses the fact that 1 inch=2.54x 10- 2
meter, exactly, by definition. Most of the definitions are extracted from
National Bureau of Standards documents. Numbers not preceded by an
asterisk are only approximate representations of definitions, or are the results
of physical measurements.
This appendix was abstracted from The International Systems of Units-Physical Constants
and Conversion Factors. E.A. Mechtly, Second Revision. NASA SP-7012, Washington, D.C.
(1973). Permission to use this material was obtained from the Scientific and Technical Informa-
tion Office, NASA, Washington, D.C.

Table A.l
To convert from: to: multiply by:

atmosphere newton/meter 2 *1.013E5

bar newton/meter 2 *l.OOES
British thermal unit (mean) joule 1.05587E3
British thermal unit joule 1.054350E3
(thermochemical)
British thermal unit (39°F) joule 1.05967E3
British thermal unit (60° F) joule 1.05468E3
calorie (International Steam Table) joule 4.1868
calorie (mean) joule 4.19002
calorie (thermochemical) joule *4.184
calorie (15oC) joule 4.18580
calorie (20° C) joule 4.18190
calorie (kilogram, International joule 4.1868E3
Steam Table)
continued overleaf

299
300 Appendix A

Table A.l (Continued)

To convert from: to: multiply by:

calorie (kilogram, mean) joule 4.19002E3

calorie (kilogram, thermochemical) joule *4.184E3
Celsius (temperature) kelvin tK =tc +273.15
centimeter of mercury (Oo C) newton/meter 2 1.33322E3
centimeter of water (4° C) newton(meter 2 9.80638E1
electron volt joule 1.6021917E-19
erg joule *l.OOE-7
Fahrenheit (temperature) kelvin fK = (5/9)(1F +459.67)
Fahrenheit (temperature) Celsius tc=(5/9)(tF-32)
fluid ounce (U.S.) meter 3 *2.957 35295625E5
foot meter *3.048E-1
foot of water (39.2° F) newton/meter 2 2.98898E3
gallon (U.S. dry) meter 3 *4.404 883 770 86E-3
gallon (U.S. liquid) meter 3 *3.785411784E-3
horsepower (550 foot lbf/secondJ watt 7.4569987E2
inch meter *2.54E-2
kilocalorie (International Steam joule 4.1868E3
Table)
kilocalorie (mean) joule 4.19002E3
kilocalorie (thermochemical) joule 4.184E3
kilogram mass kilogram *1.00
kilogram force (kgf) newton *9.80665
lbf (pound force, avoirdupois) newton *4.448 221615 260 5
Ibm (pound mass, avoirdupois) kilogram *4.535 923 7E-1
liter meter 3 *l.OOE-3
micron meter *l.OOE-6
mile (U.S. statute) meter *1.609 344E3
pascal newton(meter 2 *1.00
poise newton second(meter 2 *l.OOE-1
pound force (lbf avoirdupois) newton *4.4482216152605
pound mass (Ibm avoirdupois) kilogram *4.535 923 7E-1
quart (U.S. dry) meter 3 *1.101220942 715E-3
quart (U.S. liquid) meter 3 9.4635925E-4
Rankine (temperature) kelvin (K = (5(9)t R
slug kilogram 1.459 39029EI
ton (long) kilogram *1.016046908 8E3
ton (metric) kilogram *l.OOE3
ton (short, 2000 Jb) kilogram *9.0718474E2
Torr (OoC) newton(meter 2 1.33322E2
 Appendix B
Physical Parameters for
Prediction of
Transport Coefficients

Contents
Table B.l. Intermolecular Force Parameters and Critical Properties, p. 301
Table B.2. Leonard-Jones Patentials as Determined from Viscosity Data,
p. 303
Table B.3. Stockmayer-Potential Parameters, p. 305
Table B.4. Values of the Collision Integral Q v for Viscosity Based on the
Leonard-Jones Potential, p. 306
Table B.S. Values of the Collision Integral !lv Based on the Leonard-
Jones Potential, p. 307
Table B.6. Collision Integrals Q. for Viscosity as Calculated by Use of
the Stockmayer Potential, p. 308
Notation for the Tables, p. 309
References for the Tables, p. 309

Table B.l. Intermolecular Force Parameters and Critical Properties"

Lennard-Jones
parametersb Critical constants'
Molecular
weight (5 e/K I; p, V, X 10 3
Substance M (A) (K) (K) (atm) (m 3 kmol- 1 )

Light elements
H2 2.016 2.915 38.0 33.3 12.80 65.0
He 4.003 2.576 10.2 5.26 2.26 57.8
continued overleaf"

301
302 Appendix B

Table B.l (Continued)

Lennard-Janes
parameters• Critical constants'
Molecular ------ ---~---·--

weight (J e/K I; p, V, X 10 3
Substance M (Al (K) (K) (atm) (m 3 kmol- 1)

Noble gases
Ne 20.183 2.789 35.7 44.5 26.9 41.7
Ar 39.944 3.418 124. 151. 48.0 75.2
Kr 83.80 3.498 225. 209.4 54.3 92.2
Xe 131.3 4.055 229. 289.8 58.0 118.8

Simple po/yatomic substances

Air 28.97d 3.617 97.0 132.d 36.4d 86.6d
Nz 28.02 3.681 91.5 126.2 33.5 90.1
02 32.00 3.433 113. 154.4 49.7 74.4
03 48.00 268. 67. 89.4
co 28.01 3.590 110. 133. 34.5 93.1
col 44.01 3.996 190. 304.2 72.9 94.0
NO 30.01 3.470 119. 180. 64. 57.
N 20 44.02 3.879 220. 309.7 71.7 96.3
S0 2 64.07 4.290 252. 430.7 77.8 122.
Fz 38.00 3.653 112.
Cl 2 70.91 4.115 357. 417. 76.1 124.
Br 2 159.83 4.268 520. 584. 102. 144.
12 253.82 4.982 550. 800.

Hydrocarbons
CH 4 16.04 3.822 137. 190.7 45.8 99.3
CzHz 26.04 4.221 185. 309.5 61.6 113.
CzH• 28.05 4.232 205. 282.4 50.0 124.
CzH6 30.07 4.418 230. 305.4 48.2 148.
C3H6 42.08 365.0 45.5 181.
C3H 8 44.09 5.061 254. 370.0 42.0 200.
n-C.H,o 58.12 425.2 37.5 255.
i-C 4 H, 0 58.12 5.341 313. 408.1 36.0 263.
n-C 5 H,z 72.15 5.769 345. 469.8 33.3 311.
IJ-C6H14 86.17 5.909 413. 507.9 29.9 368.
n-C7H, 6 100.20 540.2 27.0 426.
n-C 8 H, 8 114.22 7.451 320. 569.4 24.6 485.
n-C 9 Hzo 128.25 595.0 22.5 543.
Cyclohexane 84.16 6.093 324. 553. 40.0 308.
C6 H 6 78.11 5.270 440. 562.6 48.6 260.
contmued
Appendix B 303

Table B.l (Continued)

Lennard-Jones
parameters• Critical constants'
Molecular
weight (J B/K 7;, p, J!; X 10 3
Substance M (AJ (K) (K) (atm) (m 3 kmol- 1 )
-----~

Other organic compounds

CH 4 16.04 3.822 137. 190.7 45.8 99.3
CH 3 Cl 50.49 3.375 855. 416.3 65.9 143.
CH 2 Cl 2 84.94 4.759 406. 510.0 60.
CHC1 3 119.39 5.430 327. 536.6 54. 240.
CC1 4 153.84 5.881 327. 556.4 45.0 276.
C2N 2 52.04 4.38 339. 400. 59.
cos 60.08 4.13 335. 378. 61.
CS 2 76.14 4.438 488. 552. 78. 170.

"Table used with permisswn from Bird et a1' 11

•values of a and cjK are from J. 0. Hirschfelder. C. F. Curtiss. and R. B. Bird, Molecular Theory of Gases and
Liquids, John Wiley and Sons, New York (1954). The above values are computed from viscosity data and are
applicable for temperatures above 100 K.
··values of 7;, p, and v; are from K. A. Kobe and R. E. Lynn, Jr., Chern. Rev. 52, 117-236 (1952); and American
Petroleum Institute Research Project, Volume 44, (F. D. Rossini, ed.), Carnegie Institute of Technology (1952).
'For air, the molecular weight M and the pseudocritical properties 7;, p" and V,. have been calculated from the
average composition of dry air, as given in International Critical Tables, Volume I, p. 393 (1926).

Table B.2. Lennard-Janes Potentials as Determined from Viscosity Dataa

b0 x 10 3
Molecule Compound (m 3 kmol- 1 ) a(A) B/k (K)

A Argon 46.08 3.542 93.3

He Helium 20.95 2.551' 10.22
Kr Krypton 61.62 3.655 178.9
Ne Neon 28.30 2.820 32.8
Xe Xenon 83.66 4.047 231.0
Air Air 64.50 3.711 78.6
AsH 3 Arsine 89.88 4.145 259.8
BC1 3 Boron chloride 170.1 5.127 337.7
BF 3 Boron fluoride 93.35 4.198 186.3
B(OCH 3h Methyl borate 210.3 5.503 396.7
Br 2 Bromine 100.1 4.296 507.9
CC1 4 Carbon tetrachloride 265.5 5.947 322.7
CF 4 Carbon tetrafluoride 127.9 4.662 134.0
CHC1 3 Chloroform 197.5 5.389 340.2
CH 2 Cl 2 Methylene chloride 148.3 4.898 356.3
CH 3 Br Methyl bromide 88.14 4.118 449.2
CH 3 Cl Methyl chloride 92.31 4.182 350
CH 3 0H Methanol 60.17 3.626 481.8
CH 4 Methane 66.98 3.758 148.6
co Carbon monoxide 63.41 3.690 91.7
continued overleaf
304 Appendix B

Table B.2 (Continued)

b0 x 10 3
Molecule Compound (m 3 kmol- 1 ) a(A) ejk (K)

cos Carbonyl sulfide 88.91 4.130 336.0

C0 2 Carbon dioxide 77.25 3.941 195.2
CS 2 Carbon disulfide 113.7 4.483 467
CzHz Acetylene 82.79 4.033 231.8
CzH4 Ethylene 91.06 4.163 224.7
CzH6 Ethane 110.7 4.443 215.7
C 2 H 5 Cl Ethyl chloride 148.3 4.898 300
C2 H 5 0H Ethanol 117.3 4.530 362.6
CzNz Cyanogen 104.7 4.361 348.6
CH 3 0CH 3 Methyl ether 100.9 4.307 395.0
CH 2 CHCH 3 Propylene 129.2 4.678 298.9
CH 3 CCH Methyl acetylene 136.2 4.761 251.8
C3H6 Cyclopropane 140.2 4.807 248.9
C3Hs Propane 169.2 5.118 237.1
n-C 3 H 7 0H n-Propyl alcohol 118.8 4.549 576.7
CH 3 COCH 3 Acetone 122.8 4.600 560.2
CH 3 COOCH 3 Methyl acetate 151.8 4.936 469.8
n-C 4 H 1 o n-Butane 130.0 4.687 531.4
iso-C 4H 10 !so butane 185.6 5.278 330.1
C 2 H 5 0CzHs Ethyl ether 231.0 5.678 313.8
CH 3 COOC 2 H 5 Ethyl acetate 178.0 5.205 521.3
n-C 5 H 1 z n-Pentane 244.2 5.784 341.1
C(CH 3 )4 2,2-Dimethyl propane 340.9 6.464 193.4
C6H6 Benzene 193.2 5.349 412.3
C6H12 Cyclohexane 298.2 6.182 297.1
n-C 6H 1 4 n-Hexane 265.7 5.949 399.3
Cl 2 Chlorine 94.65 4.217 316.0
Fz Fluorine 47.75 3.357 112.6
HBr Hydrogen bromide 47.58 3.353 449
HCN Hydrogen cyanide 60.37 3.630 569.1
HCl Hydrogen chloride 46.98 3.339 344.7
HF Hydrogen fluoride 39.37 3.148 330
HI Hydrogen iodide 94.24 4.211 288.7
Hz Hydrogen 28.51 2.827 59.7
H 20 Water 23.25 2.641 809.1
HzOz Hydrogen peroxide 93.24 4.196 289.3
H 2S Hydrogen sulfide 60.02 3.623 301.1
Hg Mercury 33.03 2.969 750
HgBr 2 Mercuric bromide 165.5 5.080 686.2
HgC1 2 Mercuric chloride 118.9 4.550 750
Hgl 2 Mercuric iodide 224.6 5.625 695.6
lz Iodine 173.4 5.160 474.2
NH 3 Ammonia 30.78 2.900 558.3
NO Nitric oxide 53.74 3.492 116.7
NOCl Nitrosyl chloride 87.75 4.112 395.3
continued
Appendix B 305

Table B.2 (Continued)

b 0 x 10 3
Molecule Compound (m 3 kmol-I) u(A) o/k (K)

Nz Nitrogen 69.14 3.798 71.4

N 20 Nitrous oxide 70.80 3.828 232.4
02 Oxygen 52.60 3.467 106.7
PH 3 Phosphine 79.63 3.981 251.5
SF 6 Sulfur hexafluoride 170.2 5.128 222.1
soz Sulfur dioxide 87.75 4.112 335.4
SiF 4 Silicon tetrafluoride 146.7 4.880 171.9
SiH 4 Silicon hydride 85.97 4.084 207.6
SnBr 4 Stannic bromide 329.0 6.388 563.7
UF 6 Uranium hexafluoride 268.1 5.967 236.8

"R. A. Svehla. NASA Techmcal Report R-132, Lewis Research Center, Cleveland, Ohio (1962); table used
with permissiOn from Reid and Sherwood.' 21
'b 0 =~nN 0 a 3 , where N 0 is Avogadro's number.
'The potential a was determined by quantum mechanical formulas.

Table B.J. Stockmayer-Potential Parameters"

Dipole
moment <T o/k b0 x 10 3
Molecule 11 (debyes) (A) (K) (m 3 kmoJ-I) bmax

H 20 1.85 2.52 775 20.2 1.0

NH 3 1.47 3.15 358 39.5 0.7
HCl 1.08 3.36 328 47.8 0.34
1-lBr 0.80 3.41 417 50.0 0.14
HI 0.42 4.13 313 88.9 0.029
soz 1.63 4.04 347 83.2 0.42
H 2S 0.92 3.49 343 53.6 0.21
NOCI 1.83 3.53 690 55.5 0.4
CHC1 3 1.013 5.31 355 189 0.07
CH 2Cl 2 1.57 4.52 483 117 0.2
CH 3 Cl 1.87 3.94 414 77.2 0.5
CH 3 Br 1.80 4.25 382 96.9 0.4
C 2H 5 Cl 2.03 4.45 423 Ill 0.4
CH 3 0H 1.70 3.69 417 63.4 0.5
C 2H 5 0H 1.69 4.31 431 101 0.3
n-C 3 H 7 0H 1.69 4.71 495 132 0.2
i-C 3 H 7 0H 1.69 4.64 518 126 0.2
(CH 3 lz0 1.30 4.21 432 94.2 0.19
(CzHslzO 1.15 5.49 362 209 0.08
(CH 3 )zCOb 1.20 3.82 428 70.1 1.3
contmued overleaf
306 Appendix B

Table B.J (Continued)

Dipole
movement () &/k b0 x 10 3
Molecule J1 (debyes) (Al (K) (m 3 kmo1- 1 ) <}max

CH 3 COOCH 3 1.72 5.04 418 162 0.2

CH 3 COOC 2 H 5 1.78 5.24 499 182 0.16
CH 3 NO/ 2.15 4.16 290 90.8 2.3

"L. Monchick and E. A. Mason. J. Chern. Phys. 35. 1676 (1961); table used with
permission from Reid and Sherwood.<2>
"From G. A. Bottomley and T. H. Spurling. Austral. J. Chern. 16. I (1963). Monchick
and Mason show that a=4.50 A; r.fk=549 K.

Table B.4. Values of the Collision Integral O..Jor Viscosity

Based on the Lennard-Janes Potential"

T*=kT/Eb Qvb kT/£ n,. kT/c Qv

------··~-·---~·------- .. - - - - --------

0.30 2. 785 1.65 1.264 4.0 0.9700

0.35 2.628 1.70 1.248 4.1 0.9649
0.40 2.492 1.75 1.234 4.2 0.9600
0.45 2.368 1.80 1.221 4.3 0.9553
0.50 2.257 1.85 1.209 4.4 0.9507
0.55 2.156 1.90 1.197 4.5 0.9464
0.60 2.065 1.95 1.186 4.6 0.9422
0.65 1.982 2.00 1.175 4.7 0.9382
0.70 1.908 2.1 1.156 4.8 0.9343
0.75 1.841 2.2 1.138 4.9 0.9305
0.80 1.780 2.3 1.122 5.0 0.9269
0.85 1.725 2.4 1.107 6.0 0.8963
0.90 1.675 2.5 1.093 7.0 0.8727
0.95 1.629 2.6 1.081 8.0 0.8538
1.00 1.587 2.7 1.069 9.0 0.8379
1.05 1.549 2.8 1.058 10 0.8242
1.10 1.514 2.9 1.048 20 0.7432
1.15 1.482 3.0 1.039 30 0.7005
1.20 1.452 3.1 1.030 40 0.6718
1.25 1.424 3.2 1.022 50 0.6504
1.30 1.399 3.3 1.014 60 0.6335
1.35 1.375 3.4 1.007 70 0.6194
1.40 1.353 3.5 0.9999 80 0.6076
1.45 1.333 3.6 0.9932 90 0.5973
'untmued
Appendix B 307

Table B.4 (Continued)

kT/e kT/e

1.50 1.314 3.7 0.9870 100 0.5882

1.55 1.296 3.8 0.9811 200 0.5320
1.60 1.279 3.9 0.9755 400 0.4811

"Table used with permission from Reid and Sherwood.<"

•Hirschfelder, Curtiss, and Bird 13) use the symbol T* for kT /E and Q<2.2J*
for Q". Bromley and Wilke 14 l use (kT/e) 112 V/W 2 (2) forf1(kT/e). More
complete tables of these functions are given In the two references cited.

Table B.5. Values ~f the Collision Integral Ov Based

on the Lennard-Janes Potential"

kT/eb nvb kT/e nv kT/r. nv

0.30 2.662 1.65 1.153 4.0 0.8836

0.35 2.476 1.70 1.140 4.1 0.8788
0.40 2.318 1.75 1.128 4.2 0.8740
0.45 2.184 1.80 1.116 4.3 0.8694
0.50 2.066 1.85 1.105 4.4 0.8652
0.55 1.966 1.90 1.094 4.5 0.8610
0.60 1.877 1.95 1.084 4.6 0.8568
0.65 1.798 2.00 1.075 4.7 0.8530
0.70 1.729 2.1 1.057 4.8 0.8492
0.75 1.667 2.2 1.041 4.9 0.8456
0.80 1.612 2.3 1.026 5.0 0.8422
0.85 1.562 2.4 1.012 6 0.8124
0.90 1.517 2.5 0.9996 7 0.7896
0.95 1.476 2.6 0.9878 8 0.7712
1.00 1.439 2.7 0.9770 9 0.7556
1.05 1.406 2.8 0.9672 10 0.7424
1.10 1.375 2.9 0.9576 20 0.6640
1.15 1.346 3.0 0.9490 30 0.6232
1.20 1.320 3.1 0.9406 40 0.5960
1.25 1.296 3.2 0.9328 50 0.5756
1.30 1.273 3.3 0.9256 60 0.5596
1.35 1.253 3.4 0.9186 70 0.5464
1.40 1.233 3.5 0.9120 80 0.5352
1.45 1.215 3.6 0.9058 90 0.5256
1.50 1.198 3.7 0.8998 100 0.5130
1.55 1.182 3.8 0.8942 200 0.4644
1.60 1.167 3.9 0.8888 400 0.4170

"From J. 0. Hirschfelder, C. F. Curtiss, and R. B. Bird, "Molecular Theory

of Gases and Liquids, John Wiley and Sons, Inc. New York (1954); table
used with permission of Reid and Sherwood.'"
'Hirschfelder used the symbols T* for kT/e and 0°·"* in place of 0 0 .
308 Appendix B

Table B.6. Collision Integrals D.vfor Viscosity as Calculated by Use of the Stockmayer
Potential"·b

~ 0' 0.25 0.50 0.75 1.0 1.5 2.0 2.5

0.1 4.1005 4.266 4.833 5.742 6.729 8.624 10.34 11.89

0.2 3.2626 3.305 3.516 3.914 4.433 5.570 6.637 7.618
0.3 2.8399 2.836 2.936 3.168 3.511 4.329 5.126 5.874
0.4 2.5310 2.522 2.586 2.749 3.004 3.640 4.282 4.895
0.5 2.2837 2.277 2.329 2.460 2.665 3.187 3.727 4.249
0.6 2.0838 2.081 2.130 2.243 2.417 2.862 3.329 3.786
0.7 1.9220 1.924 1.970 2.072 2.225 2.614 3.028 3.435
0.8 1.7902 1.795 1.840 1.934 2.070 2.417 2.788 3.156
0.9 1.6823 1.689 1.733 1.820 1.944 2.258 2.596 2.933
1.0 1.5929 1.601 1.644 1.725 1.838 2.124 2.435 2.746
1.2 1.4551 1.465 1.504 1.574 1.670 1.913 2.181 2.451
1.4 1.3551 1.365 1.400 1.461 1.544 1.754 1.989 2.228
1.6 1.2800 1.289 1.321 1.374 1.447 1.630 1.838 2.053
1.8 1.2219 1.231 1.259 1.306 1.370 1.532 1.718 1.912
2.0 1.1757 1.184 1.209 1.251 1.307 1.451 1.618 1.795
2.5 1.0933 1.100 1.119 1.150 1.193 1.304 1.435 1.578
3.0 1.0388 1.044 1.059 1.083 1.117 1.204 1.310 1.428
3.5 0.99963 1.004 1.016 1.035 1.062 1.133 1.220 1.319
4.0 0.96988 0.9732 0.9830 0.9991 1.021 1.079 1.153 1.236
5.0 0.92676 0.9291 0.9360 0.9473 0.9628 1.005 1.058 1.121
6.0 0.98616 0.8979 0.9030 0.9114 0.9230 0.9545 0.9955 1.044
7.0 0.87272 0.8741 0.8780 0.8845 0.8935 0.9181 0.9505 0.9893
8.0 0.85379 0.8549 0.8580 0.8632 0.8703 0.8901 0.9164 0.9482
9.0 0.83795 0.8388 0.8414 0.8456 0.8515 0.8678 0.8895 0.9160
10.0 0.82435 0.8251 0.8273 0.8308 0.8356 0.8493 0.8676 0.8901
12.0 0.80184 0.8024 0.8039 0.8065 0.8101 0.8201 0.8337 0.8504
14.0 0.78363 0.7840 0.7852 0.7872 0.7899 0.7976 0.8081 0.8212
16.0 0.76834 0.7687 0.7696 0.7712 0.7733 0.7794 0.7878 0.7983
18,0 0.75518 0.7554 0.7562 0.7575 0.7592 0.7642 0.7711 0.7797
20.0 0.74364 0.7438 0.7445 0.7455 0.7470 0.7512 0.7569 0.7642
25.0 0.71982 0.7200 0.7204 0.7211 0.7221 0.7250 0.7289 0.7339
30.0 0.70097 0.7011 0.7014 0.7019 0.7026 0.7047 0.7076 0.7112
35.0 0.68545 0.6855 0.6858 0.6861 0.6867 0.6883 0.6905 0.6932
40.0 0.67232 0.6724 0.6726 0.6728 0.6733 0.6745 0.6762 0.6784
50.0 0.65009 0.6510 0.6512 0.6513 0.6516 0.6524 0.6534 0.6546
75.0 0.61397 0.6141 0.6143 0.6145 0.6147 0.6148 0.6148 0.6147
100.0 0.58870 0.5889 0.5894 0.5900 0.5903 0.5901 0.5895 0.5885

"L. Monchick and E. A. Mason. J. Chern. Phys. 35, 1676 (1961); table used with permission from Re1d and
Sherwood. 121
'T*=kT/a.li=(dipole moment) 2/2a 0 a 3
'The values offl, m this column differ slightly from values in Table B.1 at low values ofT*.
Appendix B 309

Notation for the Tables

T Temperature (K) n Collision integral
T* kT/e
V Molar volume (m 3 kmol- 1 ) Subscripts
b Dipole moment parameter c critical
e/k Potential parameter (K) D diffusion
O" Collision diameter (A) fl viscosity

References for the Tables

I. R. B. Bird, W. E. Stewart, E. N. Lightfoot, Transport Phenomena, John Wiley and Sons, New
York (1960).
2. R. C. Reid and T. K. Sherwood, The Properties of Gases and Liquids, 2nd edition, McGraw-
Hill Book Co., New York (1966).
3. J. 0. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids, John
Wiley and Sons, New York (1954).
4. L.A. Bromley and C. R. Wilke, Ind. Eng. Chern. 43, 1641 (1951).
 Appendix C
Derivation o.f Proposed
Four-Flux Radiation
Model*
In the following analysis, it was assumed, for the sake of simplicity, that the
gas medium is totally transparent, so that the absorption coefficient and
scattering coefficient are solvely functions of the number of particles in a
unit volume of the gas-particle cloud. The contribution of absorption by
gaseous components of the medium, though small compared to the contribu-
tion by particles, can be added later as a correction.
In order to formulate a model that represents the actual conditions that
exist in a pulverized-coal flame, namely, the presence of "large" particles
that scatter radiation, an effort is made to treat scattering as anisotropic.
This is achieved by introducing the forward-, backward-, and sidewise-scat-
tering components, which represent the fraction of scattered radiation in each
of the corresponding directions.
The forward-scattering component is defined as

f = n f +1tj2
P(e) sine de co·s 2 e

f
-Tt/2
1t/2
= 2n 0
P(e) sin e cos 2 e de (1)

where the notation is that of Chapter 5. The backward-scattering com-

ponent is defined as

b =n f-"
1t/2
12
P(e) sine de cos 2 e

*Sneh Anjali Varma, Graduate Research Assistant, Department of Mechanical and Industrial
Engineering, University of Utah, Salt Lake City, Utah

311
312 Appendix C

= 2n f"
1t/2
P((}) cos 2 (} sin (} d(} (2)

and the sidewise-scattering component is

s=(l-f-b)/4 (3)
For the isotropic case, the above fractions degenerate to f= b= s=f>. For
detailed discussion, see reference 6 of Chapter 5.
The phase function, P(8), is a function of particle size, index of refraction,
and wavelength of radiation. For spherical particles, the angular distribution
is symmetrical about the direction of the incident radiation.
To begin with, a six-flux model is based on drawing energy balances for
six discrete components of intensity of radiation in six orthogonal directions,
and then, by invoking the condition of axial symmetry, reducing the equations
to a four-flux model. In order to accommodate the geometry of the combustor
of interest, a cylindrical-polar coordinate system is employed.
Consider a small volume element dV located at a point P(R, 0), as shown
in Figure 1. The intensity of I(R, 0) is represented by six discrete components
in the direction of, and opposite to the direction of, the three major directions,
which are axial, radial, and angular.
Now, consider the energy balance for the intensity vector I:,
directed in
the positive z-direction. Change in intensity during passage through the
small volume is given as
U: +di;- /dz)-I;- =di;- /dz (4)
Loss in intensity due to absorption by the matter in the small volume is
(5)

and loss in intensity due to scattering by the matter in the small volume is
(6)
The fraction of scattered radiation in the direction of the forward-
directed intensity vector is f K.I: and the rest is scattered in other directions,
and thus considered lost. The net lost scattered radiation is then
-(1-.f)K.J: (7)
Similarly, there will be an addition to the forward-directed intensity by
the backward-scattering component of intensity vector I;, moving in the
opposite direction. This increase is
+bK.I; (8)
The intensities traveling perpendicular to the z-direction will contribute
a fraction of their out-scattered radiation to the positive z-direction, given
Appendix C 313

HR •.fi.)

Ii

----------
b
Figure 1. Volume element for radiative analysis. (a) The angular distribution of intensity.
(b) The distribution of intensity in six discrete components.

in terms of s, as
(9)
There will also be a contribution to intensity in the positive z-direction
by the radiation emitted by matter in the small volume. Considering this
emitted radiation to be uniformly distributed in all directions, it may be
represented by six equal, discrete components in the six orthogonal direc-
tions. Thus, the contribution of emitted radiation in the positive z-direction is
(10)
Summing up all the above terms, an energy balance for radiative trans-
port in the positive z-direction is given as
dl: /dz= -Kai: -(1-f)K.I: +bK.I; +SK.(I: +I; +Iii +Ii)
+(Ka/6)Ib(T) (11)
314 Appendix C

or, combining terms:

di; /dz= [Ka+(1-f)K.]I; +bKJ; +SK.(I: +I; +It +Ii)+Kj6[Ib(T)]
(12)
Replacing (Ka + K.) by K 1 and K./ K 1 by W0 , the above equation can be
rewritten as
(1/Kr)(di: /dz)= -(1- WoJ)I: + Wobi; + WoSUr+ +I;+ It+ Ii)
+(1/6)(1- W0 )h(1) (13)
By writing similar energy balance equations in the other directions, the
following equations can be obtained for each direction:
-(1/Kr)(di; /dz)= -(1- Wof)I; + W0 bi; + W0 S(I: +I;+ It+ Ii)
+(1/6)(1- W0 )Ib(T) (14)
(1/Kr)[d(I: r)/dr]= r[ -1(1- W0 f)I:
0
+ W0 bir- + W0 S(I; +I;+ It+ Ii)
+ (1/6)(1- W0 )I b(T)] (15)
-(1/Kr)[d(I; r)/dr] =r[ -(1- W0 f)I; + W0 bi: + W0 S(I; +I;+ It+ Ii)
0

+(1/6)(1- W0 )Ib(T)] (16)

(1/rKr)(dit /dfJ)= -(1- Wo.f)It + W0 bi0 + W0 S(I; +I;+ I:+ I;)
+ (1/6)(1- W0 )I b(T) (17)
-(1/rKr)(dii /dfJ)= -(1- W0 f)Ii + W0 bit + W0 S(I; +I;+ I:+ I;)
+ (1/6)(1- W0 )I b(T) (18)
The assumption of axial symmetry results in the following conditions:
(19)
and
(20)
By applying these two conditions in the last two equations of the six-
flux model, there results
It =Ii =[W0 S/(1- W0 f- W0 b}](I: +I; +I: +I;)
+(1/6)[(1- W0 )/(1- W0 f- W0 b)]Ib(T) (21)
Substituting these expressions for Ir+ and I; in one of the remaining
flux equations gives
(1/K 1)(di: /dz)=I: { -(1- W0 f)+ [2W6S 2 /(1- W0 f- Wob)]}
+I; {W0 b+ [2W6S 2 /(1- W0 f- Wob)]}
+(I: +I;){W0 S+ [2W6S 2 /(1- Wof- Wob))}
Appendix C 315

+ Ib[(1/6)(1- W0 )]{1 + [2W0 S/(1- W0 f- W0 b)]} (22)

(1:
(1/K 1)(di: /dz) = C 1 I: + C 2 I; + C 3 +I;)+ C 4 I b(T) (23)
where
C 1 = -(1- W0 f)+ [2W6S 2 /(1- W0 f- W0 b)] (24)
C 2 =W0 b+[2W6S 2 /(1-W0 j-W0 b)] (25)
C 3 =W0 S+[2W6S 2 /(1-W0 f-W0 b)] (26)
and
C 4 = [(1- W0 )/6]{1 + [2W0 S/(1- W0 f- W0 b]} (27)
The complete four-flux model can now be written as
(1/K 1)(di: /dz)= C 1 I: (1:
+ C 2 I; + C 3 + Ir-)+ C 4 Ib(T) (28)
-(1/K 1)(di; /dz)= C 1 I; + C 2 I: + C 3 (1: + Ir-)+ C 4 Ib(T) (29)
(1/K 1)[d(Ir+ · r)/dr] = r[ C 1 I: + C 2 I; + C 3 (J,: +I;)+ C4 Ib(T)] (30)
and
 Appendix D
Derivation of Eulerian
Finite-Difference Equations*

In this appendix, the general Eulerian finite-difference equation is derived in

two-dimensional, steady, cylindrical coordinates. The flow field of interest is
subdivided into computational cells by some grid pattern. Figure 1 displays a
typical internal main cell where the 4>-equation [Eq. (2), Chapter 14] can be
integrated over the volume obtained by rotating the area represented by the

r: rn s:
dashed lines about the symmetry axis to give

{(a;ax)(pur4>)+(8/8rXpvr4>)-(a;ax)[rr(84>/8x)]

-(8/8r)[rr(84>/8r)]-rS<1>} dx dr d~ 3 =0 (1)
where the third coordinate, ~ 3 , has the integration limits of 0 to 1 radians
for convenience instead of 0 to 2n radians, because of assumed axial sym-
metry.
Considering the first convection term in Eq. (1)

f Xe
Xw
f'n
r8
e
J0
(8/8xXpur4>) dx dr d~3

and noting that all properties are uniform in the third direction, performing
two formal integrations gives

f rn
rs
[purc/> J: dr

where e and w represent the expression to be evaluated at the east and west
faces, respectively. As with any finite-difference development, the derivation

*John J. Wormeck, Senior Engineer, Department of Mechanical and Industrial Engineering,

University of Utah, Salt Lake City, Utah

317
318 Appendix D

• • •
NW N NE

nw n ne
r-------------~
I
I
I
I
I
I
I
I
we :e

L ----- - ---- - - - _J
sw s se

sw • •
5 • SE

Figure 1. Illustration of the grid symbols for a computational cell.

is somewhat arbitrary; the following method yields the most accurate results.
From the mean-value theorem:

f+t.r f(r) dr~J(f)(ilr) (2)

where r<r<r+ilr, and as r---+0 convergence is assumed. Applying this

theorem to the first convection term yields
(puro/).,(rn -r.)-(puro/)w(rn -r.)
where each subscript represents evaluation at that particular face. Grouping
the geometric terms gives
(puo/ ).,A., - (puo/ )wAw (3)
with the following definition.s
A.,= r.(rn -r.)
Aw=rw(rn-rs)
which are the areas of the east and west faces of the cell, respectively, as
Appendix D 319

Jl
shown by considering

A,= f rn
rdrdC 3 =(r;-r;)/2
'n 0

or
A,= (rn -r.)(rn + r.)/2 = rp(rn -r.)
Furthermore, since re = r w• these areas are equal and only one symbol will be
used:
(4)
The numerical procedure TEACH< 1 l employs a staggered grid system,< 2 l
where the velocities are stored midway between the grid lines; that is, at
the exact locations which are required. The first convection term [Eq. (3)]
becomes

Convection coefficients are defined as

CE = PeUEA.:w
Cw = PwUpA,w
which gives the mass flux through the face corresponding with the subscript.
Both p and 4> are defined at the main grid nodes and some sort of inter-
polation is needed to determine their values at the faces midway between
node points. The practice with TEACH is to linearly interpolate dependent
variables and use simple averaging for fluid properties; thus
Pe = (PP + PE)/2, (5)
and
P<¢<E: ¢=(1-fE)4Jp+fE¢E, fE=(X-Xp)j(XE -Xp)
W<¢<P: 4>=0-fw)¢w+fw¢P, fw=(x -xw)/(xp-Xw)
P<¢<N: 4> = (1-fN)4Jp + fNcf>N, !N= (r -rp)j(rN -rp) (6)
S <4> <P: ¢=(1-fs)4>s +fs¢p, fs =(r-rs)/(rp-rs)
Using these relationships, the convection coefficients are
CE = (pp + PE)UEAew/2
(7)

and the first convection term becomes, upon substitution:

(8)
320 Appendix D

Similarly, the second convection term in Eq. (1) is

f xefrn Jf
Xw rs
1

0
(o/or)(pvr¢) dx dr d~ 3

r:
Again, two integrations can be performed formally to give

[pvr¢ ]~ dx

and from the mean value theorem

(pvc/J)nrn(Xe -xw) -(pvc/J),r,(Xe -Xw)
where the geometric terms are
An= rn(Xe- Xw)
(9)
A,=r,(Xe-Xw)

and in this case are different, and hence the convection coefficients are defined
as
CN = PnVnAn = (PN + pp)VNAn/2
(10)
Cs = p,v,A, = (Ps + pp)VpA,/2
Therefore the final form of a second convection term of the ¢-equation
becomes
CNfN¢N-Cs(1-fs)¢s + [CN(l-fN)-Csfs]cPP (11)

r: f {
Considering the diffusion terms in Eq. (1) separately

rn -(8/ox)[rr(o¢/ox)] -(o/or)[rr(o¢jor)]} dx dr d~3 (12)

r:
and integrating twice gives

rn - [rr(o¢jox)]~ dr- [rr(o¢/or)]~ dx

Using the same technique as presented for the convection terms, these
last integrals can be evaluated as
-re(o¢/ox)ere(rn -r,)+r w(o¢jox)wrw(rn -r,)
- rn(oc/Jjor)nrn(Xe- Xw) + r,(oc/Jjor),r8 (Xe- Xw)
As expected, the same geometric quantities appear as the convection terms;
substituting Eqs. (4) and (9) yields
- re(o¢/ox)eAew + r w(o¢/ox)wAew- rn(o¢/or)nAn + r.(o¢/or).A.
The derivatives at the four faces must be expressed in terms of variables at
Appendix D 321

main node points. Employing central differences (which are second-order

accurate)< 3 > gives
- r e[(cj>E -cj>p)j(DXpE)]Aew + r w[(cj>p -c/>w)/(DXpw)]Aew
- rn[(cf>N -cj>p)/(D.YNp)]An + r.[(cj>p -c/>s)/(byps)]A.
where the bx and by stand for coordinate distance between the node points
indicated by their corresponding subscripts.
Diffusion coefficients can be defined as
DE~ re(Aew)/(DXpE)=(r p+ rE)Aew/(2 DXpE)
Dw= r w(Aew)/(DXpw)=(rp+ r w)Aew/(2 DXpw)
DN = rn(An)/(D}'Np) = (r p + r N)An/(2 D}'Np)
Ds = r.(A.)/(Dyp 5 ) =(r p+ r s)A./(2 Dyps)
Thus the diffusion terms can be expressed as
-DE(cJ>E -cj>p) + Dw(cJ>p -c/Jw) -~(cf>N -cj>p)+ Ds(cJ>p-cJ>s) (13)
where the similarity with the control volume formulation is noted. The
exchange coefficients and geometric quantities are contained in the diffusion
coefficients D, while the difference in 4> which drives the diffusion is explicitly
shown with the correct sign, such that 4> enters the cell when the ¢-difference
is negative.

f frn il
Finally, considering the source terms in Eq. (1):
xe
rS<I> dx dr d~ 3
xw r5 0

One of the major techniques responsible for success of the TEACH formulation

f frn il
is to express this source term as linear in the dependent variable. Thus
xe
rS<I> dx dr d~ 3 =St+SicJ>P (14)
Xw rs 0

which defines two source term coefficients, st

and Si. If the source term
happens to be nonlinear in terms of the dependent variable, cj>p, the technique
calls for just cj>p to be factored from the expression (if possible) and to appear
with the st coefficient in Eq. (14); i.e., cj>p appears implicitly, while the
remaining factored expression involving cj>p will be considered as known
(explicit-based on old values) and lumped together in the st coefficient of
st
Eq. (14). Furthermore, as shown in the stability analysis,< 2 > must be nega-
tive to guarantee stable convergence.
In general, s<~> will be functions of all the dependent variables and other
fluid properties as well as various types of derivatives involving these
quantities. When integrating this source term, the value prevailing at the
cell center will be used for all quantities and any derivatives will be evaluated
322 Appendix D

by central differencing. Therefore, the source term is considered constant,

giving

(15)

where .1 V is the volume of the cell.

Upon substitution of these newly defined coefficients [Eqs. (8),(11 ),
(13), and (15)] into Eq. (1) the general ¢-equation becomes
[CE/E -DE]cf>E -[Cw(1-fw)+ Dw]cf>w+ [CN/N -~]cf>N-[Cs(1-fs)+ Ds]cf>s
+ [ CE(l-/E)+ DE- Cwfw+ Dw+ CN(1 -/N) + ~- Csfs + Ds]cf>P
=Su+Spcf>p
Adding and subtracting CE-Cw+CN-Cs from the expression in brackets
preceding cf>p and rearranging to obtain common expressions gives
[(CE-Cw+CN-Cs)+Dw+(1-fw)Cw+DE -fECE
+Ds +(1-fs)Cs +~-fNCN]cf>p
= [Dw+(1-fw)Cw]cf>w+ [DE -fECE]cf>E + [Ds +(1-fs)Cs]cf>s
+ [DN-fNCN]cf>N+Su+ Spcpp
It is convenient to define new total coefficients to replace these common
expressions:
AE=DE-/ECE
Aw=Dw+(1-fw)Cw
AN=~-fNCN (16)
As =Ds -(1-fs)Cs
In terms of these total coefficients, the finite-difference form of the ¢-equation
becomes
[CE -Cw+ CN-Cs +AE + Aw+ AN+ As]cf>p=AEcf>E + Awcf>w+ AN<f>N
+Asc/>s+Su+Spcpp (17)
Numerical stability considerations lead to two further modifications of
the above equation, which finally reduces to
[ AE + Aw+ AN+ As]cf>p= AEcf>E + Awcf>w+ AN<f>N + Asc/>s + Su+ Spcpp (18)
The above analysis is for illustrative purposes only; the interested reader
is referred to a lengthy but exhaustive treatment< 2 > of the procedure including
the formulation of both velocity and pressure equations, boundary condi-
tions, solution of finite-difference equations, underrelaxation, grid definition,
and extensions to three-dimensional time-dependent, general orthogonal
coordinates systems.
Appendix D 323

References
l. A.D. Gosman and W.M. Pun, Lecture notes for course entitled "Calculation of Recirculating
Flows," Imperial College of Science and Technology, London, Report No. HTS/74/2 (1974).
2. J.J. Wormeck, Computer Modeling of Turbulent Combustion in a Longwell Jet-Stirred
Reactor, Ph.D. Dissertation, Washington State University, Pullman, Washington (1976).
3. P.J. Roache, Computational Fluid Dynamics, Hermosa Publishers, Albuquerque, New
Mexico (1972).
Index

Absorption coefficient Ammonia (cont.)

definition, 87 from pyrolysis of model nitrogen
for gas, 100 compounds, 192
for gas-particle cloud, 100 in stirred-reactor combustion, 194-195
for monodisperse particles, 95 Anisotropic scattering, 89, 97, 99
overall, 101 Anisotropy, 60,62
for p·_,lydisperse particles, 101 Ash
relation to absorption index, 92 composition, 129
Absorption efficiency definition, 133
definition, 93, 99 effect on overall absorption coefficient,
vs. size parameter of char, 94 101
Absorption index, 92 effect on overall scattering coefficient,
Acceleration modulus, 114 101
Activation temperature, 66 effect on radiative transport, 100
Advection of turbulent kinetic energy, equations, 228-229
61 model assumptions, 220
Alkali metals phase function, 100
calcium shape, 92
CaC0 3 , 196, 198 trace elements, 130
CaS04 , 196, 198 as a tracer, 13 9
gypsum, 196 Attenuation: see also Extinction,
reactions of, 197-198 Interception
sulfur retention by, 198, 204 defmition, 87, 92, 93
sodium efficiency, 93
NaCl, evaporation and condensation efficiency vs. size parameter of char, 94
of, 201
NaOH, 201 Benzonitrile, 192
Na 2 S04, formation and condensation Blowing parameter
of, 201 heat transfer, 225, 226, 282
reactions of, 201, 204 mass transfer, 226, 282
sulfur retention by, 198, 204 Bouger-Lambert's law, 87
Ammonia Boundary conditions, 102, 241, 268
in coal combustion, 186 Boussinesq assumption, 59
from devolatilization, 190 Buoyancy, 60
gas-phase kinetics, role in fuel-NO,
192-194
gasification, 208 Calcium: see Alkali metals
in industrial coking, 188 Calcium sulfate: see Alkali metals

325
326 Index

Carbon monoxide, 183 Char-steam reaction (cont.)

Carbon-to-hydrogen ratio, 179 mechanism, 161
Char "poisoning," 160
appearance, 140 rate expressions
composition,128,137, 220 exponential, 161
definition, 131 Langmuir, 160
density, 228 reaction order, 161
effect on overall absorption coefficient, recommendation, 163
101 water-gas shift reaction, 163
effect on overall scattering coefficient, Chemical equilibrium, 3-13
101 Chemical potential, ideal gas, 4
enthalpy, 229 Chlorine
formation, 221, 223 condensation of, 201
index of refraction, 92 evaporation of, 201
oxidation, 217-221, 223 HQ, 201
phase function, 100 reaction of, 201
product enthalpy, 230 aosure problem, 59
radiation coefficient vs. size parameter, Qosure schemes
94 mean Reynolds stress, 62
SEM photographs, 141 mean turbulent energy, 61-62
shape, 92 mean velocity field, 59-61
size distribution, 131 CN, kinetic role in fuel-NO, 192-194
size parameter, 100 Coal
Char-carbon dioxide reaction ASTMrank
activation energy, 157-159 anthracite, 124,126, 129
Arrhenius factors, 157-158 bituminous, 124, 126, 129
controlling resistances, 160 lignite, 123-124, 126, 129
mechanism, 156 meta-anthracite, 124
"poisoning" due to carbon monoxide, subbituminous, 124, 126, 129
156 characteristics, 123
rate expressions classification, 123-125
exponential, 158 composition, 123
Langmuir, 156 formation, 123
reaction order, 156 heating value, 124
recommendation, 160 properties
Char-hydrogen reaction, 164 density, 228
Char-nitrogen: see Nitrogen-in-coal enthalpy, 229
Char-oxygen reaction reaction
activation energy, 155 kinetics, 221-224
Arrhenius factors, 155 model assumptions, 220
controlling resistances, 152 modeling, 217-232
internal surface area effects, 154 observations regarding, 218-219
mechanism, 153 SEM photograph, 141
rate constants size distribution, 131
chemical, 153-155 specific gravity, 126
diffusional, 153 specific heat, 126
reaction order, 153, 155 structure, 131-132
recommendation,154 swelling index, 127
Char-steam reaction thermal conductivity, 126
activation energy, 161-163 Coal-·dust flames: see Propagating flames
Arrhenius factors, 162-163 Coal-mine explosions, 235-236, 248
controlling resistances, 16 3 Coal particle: see Particle
Index 327

Coalescence/dispersion mixing model, 7 5 Dissipation

Collision functions, 2 84 function, 273
Combustion of turbulent kinetic energy, 61, 273
of methane-air, 172 Distribution of particles, 245
of volatiles, 169, 179 Drag coefficient, particle, 110, 219;see
Condensed phases, 9 also Particle drag
Continuity equation, differential
discrete phase, 22-23
gas-phase Eddy viscosity, 59-62
in gas-particle mixture, 21-22 Efficiency factor
mixture of species, 20 for absorption, 93, 94, 99
species, 23 for extinction, 93, 94, 99
overall, 23 for scattering, 93, 94, 99
Continuity equation, macroscopic Emission coefficient, 86
gas-phase, in gas-particle mixture, 40-41 Emissivity, 100, 102
overall, 41 Energy density, 86
particulate phase, 41 Energy equation, differential
Contact index, 68, 73, 75, 250 discrete-phase, 33-38
Convergence criteria, 12, 241, 254, 291 gas-particle mixture, 31-33
COS,197,202,203,205 gas-phase
Cross sections mixture of gaseous species, 28-31
for angular scattering, 93, 99 thermal, 31
for total scattering, 93, 99 overall, 38
cs 2 ,202,205 Energy equation, macroscopic
Cyanogen, 190 gas phase, in gas-particle mixture, 43-44
overall, 45
particulate phase, 44-45
Density Enthalpy
bulk density ideal gas, 4, 10
gas, 21 zero of, 11
particles, 22 Equations of motion, 58
gas mixture, 19 Equilibrium
gas-particle mixture, 23 chemical, 3-13
mass density of species i, 19 multicomponent, 3-13
molar density of species i, 19 Equilibrium temperature, 101
Devolatilization, 217, 218, 222, 239, 242, Equilibrium theory of turbulence, 61
244,246,247, 252;see also Equivalence ratio, 242
Pyrolysis Eulerian formulation, 15-18
Diffuse particles, 100 Eulerian reference frame, 266
Diffuse surface, 87, 102; see also Lambert Explosions: see Coal-mine explosions
surface Extinction, 87; see also Attenuation
Diffusion Extinction coefficient, 94
as a rate-limiting process, 245-24 7
transport of enthalpy, 30, 3 7
transport of kinetic energy, 30 "f-g" equations, 71
Diffusion approximation method, 84, 98 FeS, 197
Diffusivity, gas Film theory, 225
basis, 46 Finite-difference equations, 268
binary, 51 Fixed carbon, 134
equations, 51 Flame thickness, 236,241, 243, 251
mixtures, 51, 283 Flame velocity: see Propagation velocity
multicomponent, 51-52 Fluorine, 183
328 Index

Flux method Heat transfer (cont.)

basis, 98 radiative, 32, 44,45
four-flux, 98, 99 on separated surface, 35, 36
for furnaces, 84 Heating rates
six-flux, 99 rapid, 169-171
two-flux, 98 slow, 169-171
Fluctuations, 59-62,67, 75 Heavy metals
Flyash condensation of, 195, 199, 200
formation mechanisms list of, 195, 200
cenospheres, 199-200 toxicity, 183
dense flyash, 198-199 vaporization of, 199, 200
submicron flyash, 200-201 Heterogeneous reactions of carbon (char)
gasification, 208 activation energy
size distribution, 195 apparent, 150
Force true, 150
aerodynamic, 25, 27, 32, 34,44 with carbon dioxide: see Char-carbon
body,24,26,27,44 dioxide reaction
surface, 24 controlling resistances
Four-flux radiation model, 285 bulk phase mass transfer, 150
Fuel-nitrogen: see Nitrogen-in-coal chemical reaction, 150
Fuel-NO: see Nitric oxide pore diffusion, 150
diffusional effects, minimization of, 150
with hydrogen: see Char-hydrogen
"Garbage" estimates, 13 reaction
Gas absorption coefficient, 101 impurities, catalytic effect of, 152
Gas emissivity, 101 model assumptions, 149
Gas-phase with oxygen: see Char-oxygen reaction
density, 226, 227 reaction order, 150
diffusivity, 226, 227 relative rates, 150
flames: see Propagating flames with steam: see Char-steam reaction
heat capacity, 226, 227 temperature regimes, 150
mixture properties, 226 variables influencing rates, 151
oxidation: see Hydrocarbon oxidation HOCN, 193
thermal conductivity, 226, 227 Hottel's zone method, 84, 97, 98
Gasification HS, 204,205
entrained-flow, 207 HS02, 204
K-T process, 208 H2S04, 205
pollutantformation,207 Hydrocarbon, 239, 245
Gauss-Seidel iteration, 269 Hydrocarbon oxidation, 217, 219-221,
Gibbs function 224
ideal gas, 4 Hydrogen cyanide
minimization of, 3-9 in coal combustion, 186
Global reactions, 178-179 from devolatilization, 190-191
Gray body, 87 gas-phase kinetics, role in fuel-NO,
Gfay boundary, 102 192-194
Gray medium, 96, 100 gasification, 208
from pyrolysis of model nitrogen
compounds, 192
Heat transfer role in prompt NO, 187
conductive, in gas, 30, 32,44 in stirred-reactor combustion, 194-195
gas and particle, 225 Hydrogen sulfide
moisture vaporization control, 224 decomposition of, 204-205
Index 329

Hydrogen sulfide (cont.) Mean free path, 46, 60

from devolatilization, 203, 204 Mean speed, 4 7
gasification, 209 Methane-air flames: see Propagating
oxidation of, 204-205 flames
from pyrite, 197 Methyl cyanide, 192
reaction with tars, 204 Micromixing, 69
Microscale of turbulence, 57, 249
Mie coefficient, 93
Ignition, 219 Mie scattering, 89
Input parameters, 242, 243 Mie theory, 89, 99, 100
In-scattering, 97, 99 Mineral matter
Integral scale of turbulence, 62 composition of
Intensity CaC0 3 , 196
average, 86 CaS04, 196
definition, 85 clay, 196
homogeneous, 85 elemental, 196
integrated, 86 ferric and ferrous sulfates, 196
isotropic, 85, 89 gypsum, 196
Interception, 87; see also Attenuation kaolinite, 196
Intermittency, fuel-air, 7 3 pyrite, 195-196
Iron reactions quartz, 196
C0 2 formation, 200 total inorganic sulfur, 202
from pyrite: see Pyrite concentration of, 195
Isotropic scattering, 97 size of, 195
Isotropic turbulence, 249 Mixing length, 60
Isotropy, 60,62 Models
multidimensional, 263
one-dimensional, 235
Kirchhoff's law, 87 pulverized-coal, 217
Knudsen number, 111 pyrolysis, 140
quasi-global, 17 8-179
reaction, 172
Lagrange multipliers theoretical, 16 9
method of undetermined, 5 Modified scattering efficiency, 100
nondirnensional, 6 Modules, program, 264-266
Lagrangian formulation, 15-18 Moisture
Lagrangian reference frame, 266 density, 228
Lambert surface, 102; see also Diffuse enthalpy, 229-230
surface gas-particle, 226
Laminar flames: see Propagating flames vaporization, 221, 224
Laminar flow, 57 Momentum equation, differential
Lennard-Jones potential, 284 discrete-phase, 26-28
gas-phase
in gas-particle mixture, 25-26
Macromixing, 69 mixture of gaseous species, 23-25
Macroscale of turbulence, 57, 249 overall, 28
Macroscopic equations of change, 253 Momentum equation, macroscopic
Mass flux of gaseous species, 19-20,40 gas-phase, in gas-particle mixture, 41-42
Mass transfer overall, 43
diffusion, 245-247 particulate phase, 42-43
gas particles, 226 Monte Carlo method, 84, 97
Mean beam length, 101 Multiple scattering, 89
330 Index

Newton-Raphson correction equations, 1-DICOG model

6-9,76 assumptions, 253
Newton-Raphson functionals, 6 auxiliary equations, 253-256
NHand NH 2 comparisons, with experiment, 257
in coal, 188 differential equations, 254
gas-phase kinetics, role in fuel-NO, predictions, 254-258
192-194 solution technique, 254
Nitric oxide One-dimensional models, 235-262
exhaust levels, 186 Optical properties of components, 99
formation from atmospheric N2 Overall absorption coefficient, 101
flame radicals, effect of, 187 Oxidation
general behavior, 186 of acetylene, 176-177
from nitrous oxide mechanism, of carbon monoxide, 178
186-187 of ethane, 176, 178
prompt NO, 187-188 of ethylene, 176, 178
sulfur, effect of, 206 high-molecular-weight hydrocarbons,
thermal NO, 187 177
turbulent fluctuations, effect of, 187 hydrocarbons, 169, 176
from Zeldovich mechanism, 186-187 of hydrogen, 170
formation from coal-nitrogen (fuel-NO) of methane, 170-177
gas-phase kinetics, 192-194 of propane, 177
in stirred-reactor combustion,
194-195
Nitrogen Particle
bimolecular from coal-nitrogen, 190, absorption coefficients, 94
194 ash, 92, 97, 99,100, 103;seealso Ash
gasification, 207 char, 92, 97, 99, 100, 103; see also Char
Nitrogen dioxide, 187-188 diameter, 217, 218, 220
Nitrogen-in-coal efficiency factor, 93
concentration of, 188 gray, 96,100
oxidation of large, 97, 98
air mixing, effect of, 191 mass, 228
of char-nitrogen, 190-191 nonspherical, 92
of volatile nitrogen, 190-191 phase function, 100
structure of, 188 products enthalpy, 229
volatilization of properties
in industrial coking, 188 density, 228
by rapid heating, 189-190 enthalpy, 229
by slow heating, 189 heat capacity, 228
by very rapid heating, 191 refractive index, 92
Nitrogen tars, 190 scattering coefficient, 94
Nitrous oxide shape, 92
in atmosphere, 186 size, 95, 96, 99
from atmospheric N2 , 187 size parameter, 91
exhaust levels of, 186 soot, 91, 95
from fuel-nitrogen, 194 swelling, 218, 220
NOx: see Nitric oxide, Nitrogen dioxide Particle diffusion, 107-110
Nusselt number, 116, 282;see also Particle drag
Particle-gas heat transfer Basset force, 114
buoyancy, 113
steady-state aerodynamic drag
OCN, 192 Mach number effects, 110
Index 331

Particle drag (cont.) Propagating flames (cont.)

mass transfer effects, 111 model
particle asphericity effects, 112 assumptions, 237
rarefaction effects, 111 comparisons, with experiment,
Reynolds number effects, 111 242-245
virtual mass, 113 equations, 238-240
Particle-gas heat transfer solution, 240-241
convective turbulent, 248-251
Mach number effect, 116 Propagation mechanism, 248-251
mass transfer effect, 116 Propagation velocity
Reynolds number effect, 116 laminar, 236, 241, 244-245
rotation effects, 117 turbulent, 250
radiative heat transfer, 117 Proximate analysis, 126 -128
Particle-gas mass transfer, 11 7 Pyridine
Particle lag, 239, 253 in coal, 188
Particle lift forces combustion of, 194-195
Magnus effect, 114 from devolatilization, 192
Saffman lift, 115 pyrolysis of, 192
Particle scattering, 89-94 Pyrite: see also Mineral matter
Particle sphericity, 113 oxidation of, 197
Perfectly stirred reactor, 70, 289 reaction with CaC0 3 , 197-198
Phase function reductive decomposition of, 197, 203
for char and ash particles, 100 thermal decomposition of, 197
definition, 95 Pyrolysis: see also Devolatilization
in radiative transport equation, 95 data, 135-140
Pollutants experiments, 134
combustion, 184-208 fast, 133
gasification kinetics, 143
inorganics, 208 methods, 134
nitrogen, 207 models
particulate, 208 kinetic, 142
sulfur, 209 series, 143
trace elements, 208 single-step, 14 2
mechanisms, 170 two-step, 142-143
Polydispersed: see Distribution of observations, summary of, 144
particles products, 139-140
Polynuclear aromatics, 184 rate of, 135
Prandtl hypothesis, 60 two-step, 135
Prandtl-Kolmogorov relation, 61, 272 Pyrolysis products: see Pyrolyzate
Prandtl number, 116, 289 composition
Prandtl-Schmidt numbers, 62 Pyrolytic graphite, 185
Predictor-corrector, 254 Pyrolyzate composition, 169-171, 176
Premixed flames: see Propagating flames Pyrolyzates: see Volatiles
Pressure Pyrrole
partial, 29 in coal, 188
stress, 24 from devolatilization, 192
Probability density function, 70, 275, 290 pyrolysis of, 192
Production of turbulent kinetic energy, 61
Propagating flames
laminar, 235-250 Quasi-laminar flow, 63
mechanism, 248-251 Quinoline, 192
332 Index

Radiation Sodium: see Alkali metals

basis equation, 84, 95 Soot
definition, 85, 95 formation in flames, 184-185
effects of, 245 oxidation of, 185
energy density, 86 properties of, 184
flux,86 SOx: see Sulfur dioxide, Sulfur trioxide
heat transfer, 93-106 Specific heat capacity
intensity, 85 ideal gas, 10, 227
modeling,239,242,244,252 mixtures, 227
Radiation coefficients vs. size parameter Stockmayer potential, 285
for char, 94 Streamline,238-240
Rate Stress
global reaction, 178-179 "apparent," due to diffusion, 24, 25, 27,
kinetic data, 170, 172-175, 177-178 28
limiting step, 178 on particle due to local strain rate in
Rate-resolution reactor fluid, 26
combustor, 256-257, 267 on species, i, 29
gasifier, 256, 257-258, 267 Sulfur dioxide
Rayleigh scattering, 90 exhaust level, 204
Reaction mechanisms: see also Oxidation formation
global, 169, 177 gas-phase kinetics, 204-206
overall, 180 oxidation of pyrite: see Pyrite
Reaction rate reaction with alkalis, 198, 204
gaseous species, 20 reaction with NOx, 206
particles, 22, 40 Sulfur gasification, 209
Reflectivity, 1 02 Sulfur, gas-phase reactions of, 204-206
Refractive index, 92, 99, 100 Sulfur-in-coal
Reynolds decomposition, 58 inorganic
Reynolds equations, 59 CaS04 , 196
Reynolds number ferric and ferrous sulfates, 196
particle, 279 gypsum, 196
relative, 111, 114, 116, 117 pyrite, 195-196
turbulent, 62, 249 total concentration, 202
Reynolds stress, 59 organic
Reynolds transport theorem, 15-18 disulfides, 202
mercaptans, 202
sulfides, 202
thiophene structures, 202
sand s2, 205 total concentration, 202
"S" coordinates: see Streamline volatilization of
Scattering in industrial coking, 202-203
coefficient, 87, 88, 100 inorganic decomposition, 202-203
definition, 89, 90 organic, 202-203
efficiency, 103 pyrite decomposition: see Pyrite
Schmidt number, 108, 282 residual char-sulfur, 203
Segregation, scale of, 6 9 Sulfur trioxide
Shear stresses, 57, 59-61 behavior, 205
Sherwood number, 11 7; see also Particle- concentration, 206
gas mass transfer gas-phase kinetics, 206
SiO, 200 Suppressant, 248
Six-flux radiation model, 286 Surface tension, 34, 35,44
so, 204,205 Swelling: see Particle, swelling
Index 333

Thermal conductivity, gas Velocity

basis, 46 diffusion, 19, 24
equations, 49-50 mass-averaged
mixtures, 50, 227 gas, 19
single species, 50, 227 particles, 22, 27
Thermal radiation, 85 mixture, 23
wavelength, 99 mole-averaged, 19
Trace elements Vinyl cyanide, 192
ash, 129-130 Viscosity
combustion, 196 basis, 46
gasification, 208 eddy,59-62
Trajectories, particle, 279 equations, 47-48, 227
Transmissivity, 102 mixtures, 48-49, 227
Transport coefficients, 45 molecular, 57
Transport properties, 283 turbulent effective, 59-62
Tridiagonal matrix algorithm, 269, 287 Volatile nitrogen, 190-191
Turbulence coefficients, 62-63 Volatiles
Turbulent flames, 248-251 combustion, 169, 179
Turbulent intensity, 249 composition,137, 169-171, 176
Turbulent kinetic energy, 61, 272 defmition, 133
Turbulent macroscale, 57 product enthalpy, 230
Turbulent microscale, 57
Turbulent Reynolds number, 62
Two-phase flow, 278 Work rate
due to aerodynamic forces, 34
due to body forces, 29
Ultimate analysis, 123, 127-128
due to particle dilatation, 34
Unburned hydrocarbons due to surface forces, 29
as pollutants, 183 flow, 34,38
reaction with NO, 194
Underrelaxation parameters, 12
Zone method, 84, 97, 98; see also Hottel's
Vaporization: see Moisture, vaporization zone method