Aspen Physical Property System - Physical Property Models

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influence excess molar volume behavior. For calculations where densities are important, check whether they are realistic. References D. S. Wong and S. I. Sandler, "A Theoretically Correct New Mixing Rule for Cubic Equations of State for Both Highly and Slightly Non-ideal Mixtures," AIChE J., Vol. 38, (1992), pp. 671 – 680. D. S. Wong, H. Orbey, and S. I. Sandler, "Equation-of-state Mixing Rule for Non-ideal Mixtures Using Available Activity Coefficient Model Parameters and That Allows Extrapolation over Large Ranges of Temperature and Pressure", Ind Eng Chem. Res., Vol. 31, (1992), pp. 2033 – 2039. H. Orbey, S. I. Sandler and D. S. Wong, "Accurate Equation-of-state Predictions at High Temperatures and Pressures Using the Existing UNIFAC Model," Fluid Phase Eq., Vol. 85, (1993), pp. 41 – 54. Activity Coefficient Models The Aspen Physical Property System has the following built-in activity coefficient models. This section describes the activity coefficient models available. Model Type Bromley-Pitzer Electrolyte Chien-Null Regular solution, local composition Constant Activity Coefficient Arithmetic COSMO-SAC Regular solution Electrolyte NRTL Electrolyte ENRTL-SAC Segment contribution, electrolyte Hansen Regular solution Ideal Liquid Ideal NRTL (Non-Random-Two-Liquid) Local composition NRTL-SAC Segment contribution Pitzer Electrolyte Polynomial Activity Coefficient Arithmetic Redlich-Kister Arithmetic Scatchard-Hildebrand Regular solution Symmetric Electrolyte NRTL Electrolyte, pure fused salt reference state for ions Three-Suffix Margules Arithmetic UNIFAC Group contribution UNIFAC (Lyngby modified) Group contribution UNIFAC (Dortmund modified) Group contribution UNIQUAC Local composition Unsymmetric Electrolyte NRTL Electrolyte Van Laar Regular solution Wagner interaction parameter Arithmetic 86 2 Thermodynamic Property Models
Model Type Wilson Local composition Wilson with Liquid Molar Volume Local composition Bromley-Pitzer Activity Coefficient Model The Bromley-Pitzer activity coefficient model is a simplified Pitzer activity coefficient model with Bromley correlations for the interaction parameters. See Working Equations for a detailed description. This model has predictive capabilities. It can be used to compute activity coefficients for aqueous electrolytes up to 6 molal ionic strength, but is less accurate than the Pitzer model if the parameter correlations are used. The model should not be used for mixed-solvent electrolyte systems. The Bromley-Pitzer model in the Aspen Physical Property System involves user-supplied parameters, used in the calculation of binary parameters for the electrolyte system. Parameters � (0) , � (1) , � (2) , � (3) , and � have five elements to account for temperature dependencies. Elements P1 through P5 follow the temperature dependency relation: Where: T ref The user must: = 298.15K � Supply these elements using a Properties Parameters Binary T-Dependent form. � Specify Comp ID i and Comp ID j on this form, using the same order that appears on the Components Specifications Selection sheet form. Parameter Name Symbol No. of Elements Default Units Ionic Unary Parameters GMBPB � ion GMBPD �ion Cation-Anion Parameters 2 Thermodynamic Property Models 87 1 0 — 1 0 — GMBPB0 � (0) 5 0 — GMBPB1 � (1) 5 0 — GMBPB2 � (2) 5 0 — GMBPB3 � (3) 5 0 — Cation-Cation Parameters GMBPTH �cc' Anion-Anion Parameters 5 0 — GMBPTH �aa' 5 0 — Molecule-Ion and Molecule-Molecule Parameters GMBPB0 � (0) 5 0 —
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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,
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: Like Huron and Vidal, the limiting
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, "
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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
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2 Thermodynamic Property Models 163
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Activity Coefficient Basis for Henr
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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.
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�k is the activity coefficient of
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References U. Weidlich and J. Gmehl
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ti' = �ij 2 Thermodynamic Propert
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Wagner Interaction Parameter The Wa
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References G.M. Wilson, J. Am. Chem
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Extended Antoine Equation Parameter
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IK-CAPE Vapor Pressure Equation The
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Harlacher and Braun, "A Four-Parame
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Parameter Name/Element 2 Thermodyna
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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
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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
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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
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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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�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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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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Parameter Name/Element Symbol Defau
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The complete oxidation of carbon is
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Parameter Name/Element Symbol Defau
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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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