Aspen Physical Property System - Physical Property Models

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Other values Hansen volume calculated by Aspen Plus Reference Frank, T. C.; Downey, J. R.; Gupta, S. K. "Quickly Screen Solvents for Organic Solids," Chemical Engineering Progress 1999, December, 41. Hansen, C. M. Hansen Solubility Parameters: A User’s Handbook; CRC Press, 2000. Ideal Liquid This model is used in Raoult's law. It represents ideality of the liquid phase. This model can be used for mixtures of hydrocarbons of similar carbon number. It can be used as a reference to compare the results of other activity coefficient models. The equation is: ln �i = 0 NRTL (Non-Random Two-Liquid) The NRTL model calculates liquid activity coefficients for the following property methods: NRTL, NRTL-2, NRTL-HOC, NRTL-NTH, and NRTL-RK. It is recommended for highly non-ideal chemical systems, and can be used for VLE and LLE applications. The model can also be used in the advanced equationof-state mixing rules, such as Wong-Sandler and MHV2. The equation for the NRTL model is: Where: Gij �ij �ij 114 2 Thermodynamic Property Models = = = �ii = 0 Gii = 1 for Tlower � T � Tupper aij, bij, eij, and fij are unsymmetrical. That is, aij may not be equal to aji, etc.
Recommended cij Values for Different Types of Mixtures cij Mixtures 0.30 Nonpolar substances; nonpolar with polar non-associated liquids; small deviations from ideality 0.20 Saturated hydrocarbons with polar non-associated liquids and systems that exhibit liquid-liquid immiscibility 0.47 Strongly self-associated substances with nonpolar substances The binary parameters aij, bij, cij, dij, eij, and fij can be determined from VLE and/or LLE data regression. The Aspen Physical Property System has a large number of built-in binary parameters for the NRTL model. The binary parameters have been regressed using VLE and LLE data from the Dortmund Databank. The binary parameters for the 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 2 Thermodynamic Property Models 115 Symbol Default MDS Lower Limit Upper Limit NRTL/1 a ij 0 x -100.0 100.0 — Units NRTL/2 b ij 0 x -30000 30000.0 TEMPERATURE NRTL/3 c ij 0.30 x 0.0 1.0 — NRTL/4 d ij 0 x -0.02 0.02 TEMPERATURE NRTL/5 e ij 0 x — — TEMPERATURE NRTL/6 f ij 0 x — — TEMPERATURE NRTL/7 T lower 0 x — — TEMPERATURE NRTL/8 T upper 1000 x — — TEMPERATURE Note: If any of bij, dij, or eij is non-zero, absolute temperature units are assumed for bij, dij, eij, and fij. Otherwise, user input units for temperature are used. The temperature limits are always interpreted in user input units. The NRTL-2 property method uses data set 2 for NRTL. All other NRTL methods use data set 1. References H. Renon and J.M. Prausnitz, "Local Compositions in Thermodynamic Excess Functions for Liquid Mixtures," AIChE J., Vol. 14, No. 1, (1968), pp. 135 – 144. NRTL-SAC Model NRTL-SAC (patent pending) is a segment contribution activity coefficient model, derived from the Polymer NRTL model and extended to handle electrolytes, but usable in Aspen Plus or Aspen Properties without Aspen Polymers. NRTL-SAC can be used for fast, qualitative estimation of the solubility of complex organic compounds in common solvents. It can also be used as a general activity coefficient model in Aspen Plus, Aspen Properties, and HYSYS. Conceptually, the model treats the liquid non-ideality of mixtures containing complex organic molecules (solute) and small molecules (solvent) in terms of interactions between three pairwise interacting conceptual segments:
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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
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: Where: �i Vi = Activity coefficie
Page 119 and 120: Parameter Name/ Element 2 Thermodyn
Page 121 and 122: NRTL-SAC Reference States The NRTL-
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
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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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