Aspen Physical Property System - Physical Property Models

More documents

Recommendations

Info

about 35 association term 42 chain connectivity 37 dispersion term 41 fundamental equations 35 parameters 45, 46 polar term 44 COSMO-SAC solvation model 91 COSTALD liquid volume model 199 Criss-Cobble aqueous infinite dilution ionic heat capacity model 214 D Dawson-Khoury-Kobayashi diffusion model 283, 284 binary 283 mixture 284 DCOALIGT coal density model 306 Dean-Stiel pressure correction viscosity model 262 Debye-Hückel volume model 201 DGHARIGT char density model 307 diffusivity models 281 list 281 DIPPR equation 7, 216 DIPPR model 191, 202, 214, 219, 248, 253, 273, 276, 289 heat of vaporization 191 ideal gas heat capacity 219 liquid heat capacity 214 liquid volume 202 surface tension 289 thermal conductivity 273, 276 viscosity 248, 253 DNSTYGEN nonconventional component density model 295 E electrolyte models 197, 231, 233, 263, 272, 285, 292 Clarke liquid volume 197 electrolyte NRTL enthalpy 231 Gibbs energy 233 Jones-Dole viscosity 263 Nernst-Hartley diffusion 285 Onsager-Samaras surface tension 292 Riedel thermal conductivity 272 electrolyte NRTL 94, 97, 231, 233 activity coefficient model 94, 97 322 Index enthalpy thermodynamic property model 231 Gibbs energy thermodynamic property model 233 eNRTL-SAC activity coefficient model 108 ENTHGEN nonconventional component heat capacity model 296 equation-of-state method 15 property models 15 extrapolation 10 temperature limits 10 G Grayson-Streed fugacity model 188 group contribution activity coefficient models 172, 174, 175 Dortmund-modified UNIFAC 174 Lyngby-modified UNIFAC 175 UNIFAC 172 H Hakim-Steinberg-Stiel/DIPPR surface tension 289 Hansen solubility parameter model 112 Hayden-O'Connell 22 property model 22 HCOALGEN 300 general coal model for enthalpy 300 heat of vaporization 191 models 191 Helgeson thermodynamic property model 240 HF equation of state 25 property model 25 Huron-Vidal mixing rules 79 I IAPS models for water 262, 271, 289 surface tension 289 thermal conductivity 271 viscosity 262 ideal gas heat capacity 219 ideal gas law 29 property model 29
ideal gas/DIPPR heat capacity model 219 ideal liquid activity coefficient model 114 IGT density model for 306, 307 char 307 coal 306 IK-CAPE equation 193, 217 heat of vaporization 193 liquid heat capacity 217 J Jones-Dole electrolyte correction viscosity model 263 K Kent-Eisenberg fugacity model 189 L Lee-Kesler Plöcker property model 31 Lee-Kesler property model 29 Letsou-Stiel viscosity model 265 Li mixing rule thermal conductivity model 272 liquid constant molar volume model 202 liquid enthalpy 235 thermodynamic property model 235 liquid heat capacity 216 DIPPR equation 216 liquid mixture 247, 272, 288 surface tension 288 thermal conductivity 272 viscosity 247 liquid thermal conductivity 273 general pure components 273 liquid viscosity 247, 248, 251, 252, 267 Andrade equation 247 API 251 API 1997 251 <strong>Aspen</strong> 252 ASTM 252 pure components 248 Twu 267 liquid volume quadratic mixing rule 213 Lucas vapor viscosity model 265 Index 323 M Mathias alpha function 73 Mathias-Copeman alpha function 69, 73 Maxwell-Bonnell vapor pressure model 190 MHV2 mixing rules 81 mixing rules 79, 81, 82, 84, 213, 243, 256, 269, 272, 279, 281 Brokaw-Wilke viscosity model 256 Huron-Vidal 79 Li 272 liquid volume quadratic 213 MHV2 81 predictive Soave-Redlich-Kwong- Gmehling 82 quadratic 243 viscosity quadratic 269 Vredeveld 279 Wassiljewa-Mason-Saxena 281 Wong-Sandler 84 modified MacLeod-Sugden surface tension model 293 N Nernst-Hartley electrolyte diffusion model 285 NIST 218 liquid heat capacity 218 NIST TDE Watson equation 193 heat of vaporization 193 nonconventional components 295, 296, 300 coal model for enthalpy 300 density polynomial model 295 enthalpy and density models list 295 heat capacity polynomial model 296 nonconventional solid property models 295 density 295 enthalpy 295 list of 295 Nothnagel 33 property model 33 NRTL 94, 114 electrolyte NRTL property model 94 property model 114 NRTL-SAC 115, 119, 130
Page 1 and 2:
Aspen Physical Property System Phys
Page 3 and 4:
Contents Contents..................
Page 5 and 6:
General Pure Component Solid Molar
Page 7 and 8:
1 Introduction This manual describe
Page 9 and 10:
Pure Component Temperature- Depende
Page 11 and 12:
the Properties Parameters Pure-Comp
Page 13 and 14:
2 Thermodynamic Property Models Thi
Page 15 and 16:
Property Model Model Name Phase(s)P
Page 17 and 18:
Property Model Model Name 2 Thermod
Page 19 and 20:
Where: Parameter Name/Element 2 The
Page 21 and 22:
critical temperature, the critical
Page 23 and 24:
Where the ideal-gas contribution
Page 25 and 26:
, where � For polar, associating
Page 27 and 28:
Parameter Name/ Element 2 Thermodyn
Page 29 and 30:
The denominator of equation 8 is gi
Page 31 and 32:
V. V. De Leeuw and S. Watanasiri, "
Page 33 and 34:
References M. Benedict, G. B. Webb,
Page 35 and 36:
References L. Haar, J.S. Gallagher,
Page 37 and 38:
Parameter Name/Element NTHDDH 0 †
Page 39 and 40:
Gibbs free energy departure: The fo
Page 41 and 42:
For a block copolymer, there is onl
Page 43 and 44:
Copolymer PC-SAFT Dispersion Term T
Page 45 and 46:
The association-site number of the
Page 47 and 48:
Then I2(�) and I3(�) are comput
Page 49 and 50:
A databank called PC-SAFT contains
Page 51 and 52:
Parameter Name/Element PRKBV/1 k ij
Page 53 and 54:
Predictive SRK (PSRK) This model us
Page 55 and 56:
ka,ij kb,ij = = For best results, b
Page 57 and 58:
J. Schwartzentruber and H. Renon, "
Page 59 and 60:
Redlich-Kwong-Soave-MHV2 This equat
Page 61 and 62:
‡ RKUC0, RKUC1, and RKUC2 are tre
Page 63 and 64:
Parameter Name/ Element SRKLIJ/3 l
Page 65 and 66:
Parameter Name/ Element Symbol Defa
Page 67 and 68:
Association Equilibria Every associ
Page 69 and 70:
and respectively. For the reactions
Page 71 and 72:
R. W. Long, J. H. Hildebrand, and W
Page 73 and 74:
Where the L, M, and N are parameter
Page 75 and 76:
Alpha function Model name First Opt
Page 77 and 78:
mi = Computed by equation 6 Equatio
Page 79 and 80:
Parameter Name/Element 2 Thermodyna
Page 81 and 82:
standard RKS alpha function, except
Page 83 and 84:
These mixing rules are discussed se
Page 85 and 86:
Where both Ai* and Am are calculate
Page 87 and 88:
Like Huron and Vidal, the limiting
Page 89 and 90:
Model Type Wilson Local composition
Page 91 and 92:
Therefore, the simplified Pitzer eq
Page 93 and 94:
Parameter Name/Element Symbol Defau
Page 95 and 96:
Where: �i 2 Thermodynamic Propert
Page 97 and 98:
The electrolyte NRTL model uses the
Page 99 and 100:
Parameter Symbol No. of Name Elemen
Page 101 and 102:
with Where: xi = Mole fraction of c
Page 103 and 104:
It should be understood that equati
Page 105 and 106:
The reference Gibbs energy is deter
Page 107 and 108:
Where: j and k can be any species (
Page 109 and 110:
The pure component dielectric const
Page 111 and 112:
2 Thermodynamic Property Models 109
Page 113 and 114:
�I *PDH = Pitzer-Debye-Hückel te
Page 115 and 116:
Where: �i Vi = Activity coefficie
Page 117 and 118:
Recommended cij Values for Differen
Page 119 and 120:
Parameter Name/ Element 2 Thermodyn
Page 121 and 122:
NRTL-SAC Reference States The NRTL-
Page 123 and 124:
Page 125 and 126:
For an anionic component, we have M
Page 127 and 128:
For a molecular segment, the activi
Page 129 and 130:
Specifically, The long range intera
Page 131 and 132:
where and are activity coefficients
Page 133 and 134:
and Y+, are used to reflect the wid
Page 135 and 136:
Parameter Name/ Element Symbol Defa
Page 137 and 138:
Reference C.-C. Chen and Y. Song, "
Page 139 and 140:
Parameter Name GMPTPS, GMPTP1, GMPT
Page 141 and 142:
zi = Charge of ion i Subscripts c,
Page 143 and 144:
For option code = 0 (default), the
Page 145 and 146:
and for n-m electrolytes: 2 Thermod
Page 147 and 148:
= 0.00979 Perform the necessary con
Page 149 and 150:
Pitzer, K.S., J.R. Peterson, and L.
Page 151 and 152:
A4,ij = gij / T + hij A5,ij = mij /
Page 153 and 154:
Symmetric and Unsymmetric Electroly
Page 155 and 156:
Parameter Symbol No. of Name Elemen
Page 157 and 158:
Reference state for ionic component
Page 159 and 160:
with 2 Thermodynamic Property Model
Page 161 and 162:
G for these pairs is calculated the
Page 163 and 164:
with 2 Thermodynamic Property Model
Page 165 and 166:
Page 167 and 168:
Activity Coefficient Basis for Henr
Page 169 and 170:
Where is the liquid Gibbs free ener
Page 171 and 172:
Ionic components 2 Thermodynamic Pr
Page 173 and 174:
the pure fused salts. Applying Eq.
Page 175 and 176:
�k is the activity coefficient of
Page 177 and 178:
References U. Weidlich and J. Gmehl
Page 179 and 180:
ti' = �ij 2 Thermodynamic Propert
Page 181 and 182:
Wagner Interaction Parameter The Wa
Page 183 and 184:
References G.M. Wilson, J. Am. Chem
Page 185 and 186:
Extended Antoine Equation Parameter
Page 187 and 188:
IK-CAPE Vapor Pressure Equation The
Page 189 and 190:
Harlacher and Braun, "A Four-Parame
Page 191 and 192:
Page 193 and 194:
General Pure Component Heat of Vapo
Page 195 and 196:
IK-CAPE Heat of Vaporization Equati
Page 197 and 198:
Where: xp = Mole fraction of pseudo
Page 199 and 200:
Parameter Name/Element VLBROC/1 V i
Page 201 and 202:
Where: Vm l,t = Liquid volume per n
Page 203 and 204:
Debye-Hückel Volume The Debye-Hüc
Page 205 and 206:
DIPPR DIPPR equation 105 is the def
Page 207 and 208:
Rackett The Rackett equation is: Wh
Page 209 and 210:
Rackett/Campbell-Thodos Mixture Liq
Page 211 and 212:
Zm RA Zi *,RA Vcm 2 Thermodynamic P
Page 213 and 214:
General Pure Component Solid Molar
Page 215 and 216:
Liquid Volume Quadratic Mixing Rule
Page 217 and 218:
If THRSWT/6 is This equation is use
Page 219 and 220:
Parameter Symbol Default MDS Lower
Page 221 and 222:
General Pure Component Ideal Gas He
Page 223 and 224:
(Other DIPPR equations may sometime
Page 225 and 226:
General Pure Component Solid Heat C
Page 227 and 228:
Page 229 and 230:
The expression for the liquid mole
Page 231 and 232:
� Entropy: � Heat capacity: �
Page 233 and 234:
Parameter Name † /Element CPIXPn/
Page 235 and 236:
Option Codes for Electrolyte NRTL E
Page 237 and 238:
Parameter Name Applicable Component
Page 239 and 240:
For subcritical components: Hm l -H
Page 241 and 242:
The vapor enthalpy is calculated fr
Page 243 and 244:
Where: 2 Thermodynamic Property Mod
Page 245 and 246:
Correlation algorithms for ionic sp
Page 247 and 248:
Model Model name Phase(s) Pure Mixt
Page 249 and 250:
Model Type Aspen Liquid Mixture Vis
Page 251 and 252:
(Other DIPPR equations may sometime
Page 253 and 254:
Parameter Symbol Default MDS Lower
Page 255 and 256:
�i = Viscosity of component i (N-
Page 257 and 258:
Parameter Name/Element 3 Transport
Page 259 and 260:
Where: The Stockmayer or Lennard-Jo
Page 261 and 262:
Where: Vcij = �ij = 0 (in almost
Page 263 and 264:
Where: Vcij = �ij = 0 (in almost
Page 265 and 266:
Jones-Dole Electrolyte Correction T
Page 267 and 268:
Letsou-Stiel The Letsou-Stiel model
Page 269 and 270:
Where: The parameter is the mole fr
Page 271 and 272:
Reference C.H. Twu, "Internally Con
Page 273 and 274: Vcij 3 Transport Property Models 27
Page 275 and 276: You must provide parameters for the
Page 277 and 278: Linear extrapolation of � *,l ver
Page 279 and 280: If TRNSWT/4 is This equation is use
Page 281 and 282: Parameter Name/Element 3 Transport
Page 285 and 286: Parameter Symbol Default MDS Lower
Page 289 and 290: References R.C. Reid, J.M. Prausnit
Page 291 and 292: The mixture surface tension is then
Page 295 and 296: Where: �solv = Dielectric constan
Page 297 and 298: 4 Nonconventional Solid Property Mo
Page 299 and 300: wij = Mass fraction of the jth cons
Page 301 and 302: The oxygen and organic sulfur conte
Page 303 and 304: Parameter Name/Element Symbol Defau
Page 305 and 306: The complete oxidation of carbon is
Page 307 and 308: Parameter Name/Element Symbol Defau
Page 309 and 310: The equation for �i dm is good fo
Page 311 and 312: 5 Property Model Option Codes The f
Page 313 and 314: Model Name Option Code 5 Property M
Page 315 and 316: Model Name Option Code 5 Property M
Page 317 and 318: Soave-Redlich-Kwong Option Codes Th
Page 319 and 320: Model Name Option Code HLRELNRT and
Page 321 and 322: Model Name Option Code GLRELNRT, GL
Page 323: Index A activity coefficient models
Page 327 and 328: S Sato-Riedel/DIPPR thermal conduct
show all

Aspen Physical Property System - Physical Property Models

Create successful ePaper yourself

Delete template?

Save as template?