Aspen Physical Property System - Physical Property Models

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The temperature dependency of a is described by a function instead of a constant: Parameter Name/Element UFGRPL (k,� k, m, � m, ...) 176 2 Thermodynamic Property Models Symbol Default MDS Lower Limit Upper Limit — — — — — GMUFLQ Q k — — — — — GMUFLR R k — — — — — Units UNIFLB/1 a mn,1 0 — — — TEMPERATURE UNIFLB/2 a mn,2 0 — — — TEMPERATURE UNIFLB/3 a mn,3 0 — — — TEMPERATURE The parameter UFGRPL stores the modified UNIFAC functional group number and the number of occurrences of each group. UFGRPL is stored in the Aspen Physical Property System pure component databank. For nondatabank components, enter UFGRP on the Properties | Molecular Structure | Functional Group sheet. See Physical Property Data, Chapter 3, for a list of the Larsen modified UNIFAC functional groups. Reference: B. Larsen, P. Rasmussen, and Aa. Fredenslund, "A Modified UNIFAC Group-Contribution Model for Prediction of Phase Equilibria and Heats of Mixing," Ind. Eng. Chem. Res., Vol. 26, (1987), pp. 2274 – 2286. UNIQUAC Activity Coefficient Model The UNIQUAC model calculates liquid activity coefficients for these property methods: UNIQUAC, UNIQ-2, UNIQ-HOC, UNIQ-NTH, and UNIQ-RK. It is recommended for highly non-ideal chemical systems, and can be used for VLE and LLE applications. This model can also be used in the advanced equations of state mixing rules, such as Wong-Sandler and MHV2. The equation for the UNIQUAC model is: Where: �i = �i' = �i li = =
ti' = �ij 2 Thermodynamic Property Models 177 = z = 10 aij, bij, cij, and dij are unsymmetrical. That is, aij may not be equal to aji, etc. Absolute temperature units are assumed for the binary parameters aij, bij, cij, dij, and eij. can be determined from VLE and/or LLE data regression. The Aspen Physical Property System has a large number of built-in parameters for the UNIQUAC model. The binary parameters have been regressed using VLE and LLE data from the Dortmund Databank. The binary parameters for VLE applications were regressed using the ideal gas, Redlich-Kwong, and Hayden-O'Connell equations of state. See Physical Property Data, Chapter 1, for details. Parameter Name/Element Symbol Default MDS Lower Limit Upper Limit GMUQR r i — x — — — GMUQQ q i — x — — — GMUQQ1 q i' q x — — — UNIQ/1 a ij 0 x -50.0 50.0 — Units UNIQ/2 b ij 0 x -15000.0 15000.0 TEMPERATURE UNIQ/3 c ij 0 x — — TEMPERATURE UNIQ/4 d ij 0 x — — TEMPERATURE UNIQ/5 T lower 0 K x — — TEMPERATURE UNIQ/6 T upper 1000 K x — — TEMPERATURE UNIQ/7 e ij 0 x — — TEMPERATURE Absolute temperature units are assumed for elements 2 through 4 and 7 of UNIQ. The UNIQ-2 property method uses data set 2 for UNIQ. All other UNIQUAC methods use data set 1. References D.S. Abrams and J.M. Prausnitz, "Statistical Thermodynamics of liquid mixtures: A new expression for the Excess Gibbs Energy of Partly or Completely Miscible Systems," AIChE J., Vol. 21, (1975), p. 116. A. Bondi, "Physical Properties of Molecular Crystals, Liquids and Gases," (New York: Wiley, 1960). Simonetty, Yee and Tassios, "Prediction and Correlation of LLE," Ind. Eng. Chem. Process Des. Dev., Vol. 21, (1982), p. 174.
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Aspen Physical Property System Phys
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Contents Contents..................
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General Pure Component Solid Molar
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1 Introduction This manual describe
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Pure Component Temperature- Depende
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the Properties Parameters Pure-Comp
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2 Thermodynamic Property Models Thi
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Property Model Model Name Phase(s)P
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Property Model Model Name 2 Thermod
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Where: Parameter Name/Element 2 The
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critical temperature, the critical
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Where the ideal-gas contribution
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, where � For polar, associating
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Parameter Name/ Element 2 Thermodyn
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The denominator of equation 8 is gi
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V. V. De Leeuw and S. Watanasiri, "
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References M. Benedict, G. B. Webb,
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References L. Haar, J.S. Gallagher,
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Parameter Name/Element NTHDDH 0 †
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Gibbs free energy departure: The fo
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For a block copolymer, there is onl
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Copolymer PC-SAFT Dispersion Term T
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The association-site number of the
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Then I2(�) and I3(�) are comput
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A databank called PC-SAFT contains
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Parameter Name/Element PRKBV/1 k ij
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Predictive SRK (PSRK) This model us
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ka,ij kb,ij = = For best results, b
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J. Schwartzentruber and H. Renon, "
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Redlich-Kwong-Soave-MHV2 This equat
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‡ RKUC0, RKUC1, and RKUC2 are tre
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Parameter Name/ Element SRKLIJ/3 l
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Parameter Name/ Element Symbol Defa
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Association Equilibria Every associ
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and respectively. For the reactions
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R. W. Long, J. H. Hildebrand, and W
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Where the L, M, and N are parameter
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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
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standard RKS alpha function, except
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These mixing rules are discussed se
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Where both Ai* and Am are calculate
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Like Huron and Vidal, the limiting
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Model Type Wilson Local composition
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Therefore, the simplified Pitzer eq
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Parameter Name/Element Symbol Defau
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Where: �i 2 Thermodynamic Propert
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The electrolyte NRTL model uses the
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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
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2 Thermodynamic Property Models 109
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�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-
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2 Thermodynamic Property Models 121
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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: References U. Weidlich and J. Gmehl
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 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: Parameter Name/Element 2 Thermodyna
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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
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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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Parameter Symbol Default MDS Lower
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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
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Where: Vcij = �ij = 0 (in almost
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Jones-Dole Electrolyte Correction T
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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
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Parameter Symbol Default MDS Lower
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References R.C. Reid, J.M. Prausnit
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The mixture surface tension is then
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Where: �solv = Dielectric constan
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4 Nonconventional Solid Property Mo
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wij = Mass fraction of the jth cons
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The oxygen and organic sulfur conte
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The complete oxidation of carbon is
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The equation for �i dm is good fo
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5 Property Model Option Codes The f
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Model Name Option Code 5 Property M
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Model Name Option Code 5 Property M
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Soave-Redlich-Kwong Option Codes Th
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Model Name Option Code HLRELNRT and
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Model Name Option Code GLRELNRT, GL
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Index A activity coefficient models
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ideal gas/DIPPR heat capacity model
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S Sato-Riedel/DIPPR thermal conduct
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Aspen Physical Property System - Physical Property Models

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