Aspen Physical Property System - Physical Property Models

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Parameter Name/Element 72 2 Thermodynamic Property Models Symbol Default MDS Lower Limit Upper Limit PRMCP/1 c 1,i — X — — — PRMCP/2 c 2,i 0 X — — — PRMCP/3 c 3,i 0 X — — — Units Schwartzentruber-Renon-Watanasiri Alpha Function The Schwartzentruber-Renon-Watanasiri alpha function is: Where mi is computed by equation 5. The polar parameters p1,i, p2,i and p3,i are comparable with the c parameters of the Mathias-Copeman expression. Equation 8 reduces to the standard Peng-Robinson formulation if the polar parameters are zero. Equation 8 is used only for below-critical temperatures. For above-critical temperatures, the Boston-Mathias extrapolation is used. Use equation 6 with: Parameter Name/Element Symbol Default MDS Lower Limit (8) (9) (10) Upper Limit Units TCPR T ci TC X 5.0 2000.0 TEMPERATURE PCPR p ci PC X 10 5 OMGPR � i 10 8 OMEGA X -0.5 2.0 — PRSRP/1 — X — — — PRSRP/2 0 X — — — PRSRP/3 0 X — — — Use of Alpha Functions PRESSURE The alpha functions in Peng-Robinson-based equation-of-state models is provided in the following table. You can verify and change the value of possible option codes on the Properties | Property Methods | Model form. Alpha function Model name First Option code Standard Peng Robinson ESPRSTD0, ESPRSTD 1 Standard PR/ Boston-Mathias Extended Gibbons- Laughton Twu Generalized alpha function ESPR0, ESPR ESPRWS0, ESPRWS ESPRV20, ESPRV2 0 0 0 ESPR0, ESPR 2 ESPR0, ESPR 3 Twu alpha function ESPR0, ESPR 4
Alpha function Model name First Option code Mathias-Copeman ESPRWS0, ESPRWS ESPRV20, ESPRV2 Schwartzentruber- Renon- Watanasiri References 2 Thermodynamic Property Models 73 ESPRWS0, ESPRWS ESPRV20, ESPRV2 2 2 3 (default) 3 (default) J. F. Boston and P.M. Mathias, "Phase Equilibria in a Third-Generation Process Simulator" in Proceedings of the 2nd International Conference on Phase Equilibria and Fluid Properties in the Chemical Process Industries, West Berlin, (17-21 March 1980) pp. 823-849. D.-Y. Peng and D.B. Robinson, "A New Two-Constant Equation-of-state," Ind. Eng. Chem. Fundam., Vol. 15, (1976), pp. 59-64. P.M. Mathias and T.W. Copeman, "Extension of the Peng-Robinson Equationof-state To Complex Mixtures: Evaluation of the Various Forms of the Local Composition Concept",Fluid Phase Eq., Vol. 13, (1983), p. 91. J. Schwartzentruber, H. Renon, and S. Watanasiri, "K-values for Non-Ideal Systems:An Easier Way," Chem. Eng., March 1990, pp. 118-124. G. Soave, "Equilibrium Constants for a Modified Redlich-Kwong Equation-ofstate," Chem Eng. Sci., Vol. 27, (1972), pp. 1196-1203. C.H. Twu, J. E. Coon, and J.R. Cunningham, "A New Cubic Equation of State," Fluid Phase Equilib., Vol. 75, (1992), pp. 65-79. C.H. Twu, D. Bluck, J.R. Cunningham, and J.E. Coon, "A Cubic Equation of State with a New Alpha Function and a New Mixing Rule," Fluid Phase Equilib., Vol. 69, (1991), pp. 33-50. Soave Alpha Functions The pure component parameters for the Redlich-Kwong equation-of-state are calculated as: These expressions are derived by applying the critical constraint to the equation-of-state under these conditions: Note: You can choose any of the alpha functions described here, but you cannot define multiple property methods based on this model using different alpha functions within the same run. In the Redlich-Kwong equation-of-state, alpha is: (1) (2) (3)
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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
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: Where the L, M, and N are parameter
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
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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
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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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