Aspen Physical Property System - Physical Property Models

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Property Model Model Name Phase(s)Pure Mixture Clarke Aqueous Electrolyte Volume 14 2 Thermodynamic Property Models VAQCLK L — X COSTALD Liquid Volume VL0CTD,VL2CTD L X X Debye-Hückel Volume VAQDH L — X Liquid Constant Molar Volume VL0CONS L X — General Pure Component Liquid Molar Volume Rackett/Campbell-Thodos Mixture Liquid Volume VL0RKT,VL2RKT L X — VL2RKT L X X Modified Rackett VL2MRK L X X General Pure Component Solid Molar Volume Liquid Volume Quadratic Mixing Rule Heat Capacity Models Property Model Model Name Aqueous Infinite Dilution Heat Capacity Polynomial Criss-Cobble Aqueous Infinite Dilution Ionic Heat Capacity General Pure Component Liquid Heat Capacity General Pure Component Ideal Gas Heat Capacity General Pure Component Solid Heat Capacity Solubility Correlation Models Property Model Model Name Henry's constant HENRY1 HNRY, WHNRY VS0POLY S X — VL2QUAD L — X Property Phase(s)Pure Mixture — — L — X — — L — X HL0DIP HL, DHL L X — — CPIG V X X HS0POLY HS S X — Property Phase(s)Pure Mixture L — X Water solubility — — L — X Hydrocarbon solubility — — L — X Other Models Property Model Model Name Cavett Liquid Enthalpy DepartureDHL0CVT, DHL2CVT BARIN Equations for Gibbs Energy, Enthalpy, Entropy and Heat Capacity Property Phase(s)Pure Mixture DHL, DHLMX L X X — — S L V X — Bromley-Pitzer Enthalpy HAQPT2 HLMX L — X Bromley-Pitzer Gibbs Energy GAQPT2 GLMX L — X
Property Model Model Name 2 Thermodynamic Property Models 15 Property Phase(s)Pure Mixture Electrolyte NRTL Enthalpy HMXENRTL, HLMX HAQELC, HMXELC, HMXENRHG L — X Electrolyte NRTL Gibbs Energy GMXENRTL, HLMX GAQELC, GMXELC, GMXENRHG L — X Liquid Enthalpy from Liquid Heat Capacity Correlation Enthalpies Based on Different Reference States DHL0DIP L X X DHL0HREF DHL L V X X Helgeson Equations of State — — L — X Pitzer Enthalpy HAQPT1 HLMX L — X Pitzer Gibbs Energy GAQPT1 GLMX L — X Quadratic Mixing Rule — — L V — X Equation-of-State Models The Aspen Physical Property System has the following built-in equation-ofstate property models. This section describes the equation-of-state property models available. Model Type ASME Steam Tables Fundamental BWR-Lee-Starling Virial Benedict-Webb-Rubin-Starling Virial Hayden-O'Connell Virial and association HF Equation-of-State Ideal and association Huron-Vidal mixing rules Mixing rules Ideal Gas Ideal Lee-Kesler Virial Lee-Kesler-Plöcker Virial MHV2 mixing rules Mixing rules NBS/NRC Steam Tables Fundamental Nothnagel Ideal PC-SAFT Association Peng-Robinson Cubic Standard Peng-Robinson Cubic Peng-Robinson Alpha functions Alpha functions Peng-Robinson-MHV2 Cubic Peng-Robinson-Wong-Sandler Cubic Predictive SRK Cubic PSRK mixing rules Mixing rules Redlich-Kwong Cubic
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: Property Model Model Name Phase(s)P
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
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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
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mi = Computed by equation 6 Equatio
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Parameter Name/Element 2 Thermodyna
Page 81 and 82:
standard RKS alpha function, except
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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
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Model Type Wilson Local composition
Page 91 and 92:
Therefore, the simplified Pitzer eq
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Parameter Name/Element Symbol Defau
Page 95 and 96:
Where: �i 2 Thermodynamic Propert
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The electrolyte NRTL model uses the
Page 99 and 100:
Parameter Symbol No. of Name Elemen
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with Where: xi = Mole fraction of c
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It should be understood that equati
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The reference Gibbs energy is deter
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Where: j and k can be any species (
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The pure component dielectric const
Page 111 and 112:
2 Thermodynamic Property Models 109
Page 113 and 114:
�I *PDH = Pitzer-Debye-Hückel te
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Where: �i Vi = Activity coefficie
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Recommended cij Values for Differen
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Parameter Name/ Element 2 Thermodyn
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NRTL-SAC Reference States The NRTL-
Page 123 and 124:
Page 125 and 126:
For an anionic component, we have M
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For a molecular segment, the activi
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Specifically, The long range intera
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where and are activity coefficients
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and Y+, are used to reflect the wid
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Parameter Name/ Element Symbol Defa
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Reference C.-C. Chen and Y. Song, "
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Parameter Name GMPTPS, GMPTP1, GMPT
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zi = Charge of ion i Subscripts c,
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For option code = 0 (default), the
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and for n-m electrolytes: 2 Thermod
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= 0.00979 Perform the necessary con
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Pitzer, K.S., J.R. Peterson, and L.
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A4,ij = gij / T + hij A5,ij = mij /
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Symmetric and Unsymmetric Electroly
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Parameter Symbol No. of Name Elemen
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Reference state for ionic component
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with 2 Thermodynamic Property Model
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G for these pairs is calculated the
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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
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Ionic components 2 Thermodynamic Pr
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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
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ti' = �ij 2 Thermodynamic Propert
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Wagner Interaction Parameter The Wa
Page 183 and 184:
References G.M. Wilson, J. Am. Chem
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Extended Antoine Equation Parameter
Page 187 and 188:
IK-CAPE Vapor Pressure Equation The
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Harlacher and Braun, "A Four-Parame
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Page 193 and 194:
General Pure Component Heat of Vapo
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IK-CAPE Heat of Vaporization Equati
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Where: xp = Mole fraction of pseudo
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Parameter Name/Element VLBROC/1 V i
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Where: Vm l,t = Liquid volume per n
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Debye-Hückel Volume The Debye-Hüc
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DIPPR DIPPR equation 105 is the def
Page 207 and 208:
Rackett The Rackett equation is: Wh
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Rackett/Campbell-Thodos Mixture Liq
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Zm RA Zi *,RA Vcm 2 Thermodynamic P
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General Pure Component Solid Molar
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Liquid Volume Quadratic Mixing Rule
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If THRSWT/6 is This equation is use
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Parameter Symbol Default MDS Lower
Page 221 and 222:
General Pure Component Ideal Gas He
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(Other DIPPR equations may sometime
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General Pure Component Solid Heat C
Page 227 and 228:
Page 229 and 230:
The expression for the liquid mole
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� Entropy: � Heat capacity: �
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Parameter Name † /Element CPIXPn/
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Option Codes for Electrolyte NRTL E
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Parameter Name Applicable Component
Page 239 and 240:
For subcritical components: Hm l -H
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The vapor enthalpy is calculated fr
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Where: 2 Thermodynamic Property Mod
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Correlation algorithms for ionic sp
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Model Model name Phase(s) Pure Mixt
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Model Type Aspen Liquid Mixture Vis
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(Other DIPPR equations may sometime
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�i = Viscosity of component i (N-
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Parameter Name/Element 3 Transport
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Where: The Stockmayer or Lennard-Jo
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Where: Vcij = �ij = 0 (in almost
Page 263 and 264:
Where: Vcij = �ij = 0 (in almost
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Jones-Dole Electrolyte Correction T
Page 267 and 268:
Letsou-Stiel The Letsou-Stiel model
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Where: The parameter is the mole fr
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Reference C.H. Twu, "Internally Con
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Vcij 3 Transport Property Models 27
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You must provide parameters for the
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Linear extrapolation of � *,l ver
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If TRNSWT/4 is This equation is use
Page 281 and 282:
Page 283 and 284:
Page 285 and 286:
Page 287 and 288:
Page 289 and 290:
References R.C. Reid, J.M. Prausnit
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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
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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
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Aspen Physical Property System - Physical Property Models

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