Aspen Physical Property System - Physical Property Models

More documents

Recommendations

Info

Details First the volume V0 at 0.99Tc and the critical volume Vc are calculated: Then the volume difference is calculated, as well as the temperature difference required for the circle equation: From this, the required intermediate temperature T00 can be calculated: Then the volume V00 at the circle's center can be calculated: Finally, the equation of the circle is used to determine any point (T,V) for 0.99Tc < T < T00: 210 2 Thermodynamic Property Models
General Pure Component Solid Molar Volume The Aspen Physical Property System has several submodels for calculating solid molar volume. It uses parameter THRSWT/1 to determine which submodel is used. See Pure Component Temperature-Dependent Properties for details. If THRSWT/1 is This equation is used And this parameter is used 0 Aspen VSPOLY 100 DIPPR DNSDIP 401 IK-CAPE VSPO 503 NIST ThermoML polynomial Aspen Polynomial 2 Thermodynamic Property Models 211 DNSTMLPO The equation for the Aspen solids volume polynomial is: Linear extrapolation of Vi *,s versus T occurs outside of temperature bounds. Parameter Name Applicable Components Symbol MDS Default Units VSPOLY/1 Salts, CI solids C 1i x — MOLE-VOLUME TEMPERATURE VSPOLY/2, ..., 5 Salts, CI solids C 2i, ..., C 5i x 0 MOLE-VOLUME TEMPERATURE VSPOLY/6 Salts, CI solids C 6i x 0 MOLE-VOLUME TEMPERATURE VSPOLY/7 Salts, CI solids C 7i x 1000 MOLE-VOLUME TEMPERATURE IK-CAPE Equation The IK-CAPE equation is: Linear extrapolation of Vi *,s versus T occurs outside of temperature bounds. Parameter Name/Element Symbol Default MDS Lower Limit Upper Limit Units VSPO/1 C 1i — X — — MOLE- VOLUME
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:
2 Thermodynamic Property Models 121
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: 2 Thermodynamic Property Models 163
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: Parameter Name/Element 2 Thermodyna
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: Zm RA Zi *,RA Vcm 2 Thermodynamic P
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: Parameter Name/Element 2 Thermodyna
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 283 and 284:
Page 285 and 286:
Parameter Symbol Default MDS Lower
Page 287 and 288:
Page 289 and 290:
References R.C. Reid, J.M. Prausnit
Page 291 and 292:
The mixture surface tension is then
Page 293 and 294:
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:
Page 305 and 306:
The complete oxidation of carbon is
Page 307 and 308:
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 and 324:
Index A activity coefficient models
Page 325 and 326:
ideal gas/DIPPR heat capacity model
Page 327 and 328:
S Sato-Riedel/DIPPR thermal conduct
show all

Aspen Physical Property System - Physical Property Models

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?