Aspen Physical Property System - Physical Property Models

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Dij v =Dji v Dij v (p = 0) is the low-pressure binary diffusion coefficient obtained from the Chapman-Enskog-Wilke-Lee model. The parameters �m v and Vm v are obtained from the Redlich-Kwong equationof-state model. You must supply parameters for these two models. Subscript i denotes a diffusing component. j denotes a solvent. Parameter Symbol Default MDS Lower Upper Units Name/Element Limit Limit VC V ci — x 0.001 3.5 MOLE-VOLUME References R.C. Reid, J.M. Prausnitz, and T.K. Sherwood. The Properties of Gases and Liquids, 3rd ed., (New York: McGraw-Hill, 1977), pp. 560-565. Dawson-Khoury-Kobayashi (Mixture) The diffusion coefficient of a gas into a gas mixture at high pressure is calculated using an equation of Bird, Stewart, and Lightfoot by default (option code 0): If the first option code is set to 1, Blanc's law is used instead: The binary diffusion coefficient Dij v at high pressures is calculated from the Dawson-Khoury-Kobayashi model. (See Dawson-Khoury-Kobayashi (Binary).) At low pressures (up to 1 atm) the binary diffusion coefficient is instead calculated by the Chapman-Enskog-Wilke-Lee (Binary) model. You must provide parameters for this model. 284 3 Transport Property Models
Parameter Name/Element 3 Transport Property Models 285 Symbol Default MDS Lower Limit Upper Limit DVBLNC — 1 — — — — Units DVBLNC is set to 1 for a diffusing component and 0 for a nondiffusing component. References R.C. Reid, J.M. Prausnitz, and B.E. Poling, The Properties of Gases and Liquids, 4th ed., (New York: McGraw-Hill, 1987), p. 597. Nernst-Hartley The effective diffusivity of an ion i in a liquid mixture with electrolytes can be calculated using the Nernst-Hartley model: Where: F = 9.65x10 7 C/kmole (Faraday's number) xk = Mole fraction of any molecular species k zi = Charge number of species i The binary diffusion coefficient of the ion with respect to a molecular species is set equal to the effective diffusivity of the ion in the liquid mixture: The binary diffusion coefficient of an ion i with respect to an ion j is set to the mean of the effective diffusivities of the two ions: The diffusivity for molecular species is calculated by the Wilke-Chang (Mixture) model. Parameter Name/Element Symbol Default Lower Limit Upper Limit CHARGE z 0.0 — — — (1) (2) Units IONMOB/1 l 1 — † — — AREA, MOLES IONMOB/2 l 2 0.0 — — AREA, MOLES, TEMPERATURE †When IONMOB/1 is missing, the Nernst-Hartley model uses a nominal value of 5.0 and issues a warning. This parameter should be specified for ions, and not allowed to default to this value.
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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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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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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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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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The expression for the liquid mole
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� Entropy: � Heat capacity: �
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Parameter Name † /Element CPIXPn/
Page 235 and 236: Option Codes for Electrolyte NRTL E
Page 237 and 238: Parameter Name Applicable Component
Page 239 and 240: For subcritical components: Hm l -H
Page 241 and 242: The vapor enthalpy is calculated fr
Page 243 and 244: Where: 2 Thermodynamic Property Mod
Page 245 and 246: Correlation algorithms for ionic sp
Page 247 and 248: Model Model name Phase(s) Pure Mixt
Page 249 and 250: Model Type Aspen Liquid Mixture Vis
Page 251 and 252: (Other DIPPR equations may sometime
Page 253 and 254: Parameter Symbol Default MDS Lower
Page 255 and 256: �i = Viscosity of component i (N-
Page 257 and 258: Parameter Name/Element 3 Transport
Page 259 and 260: Where: The Stockmayer or Lennard-Jo
Page 261 and 262: Where: Vcij = �ij = 0 (in almost
Page 263 and 264: Where: Vcij = �ij = 0 (in almost
Page 265 and 266: Jones-Dole Electrolyte Correction T
Page 267 and 268: Letsou-Stiel The Letsou-Stiel model
Page 269 and 270: Where: The parameter is the mole fr
Page 271 and 272: Reference C.H. Twu, "Internally Con
Page 273 and 274: Vcij 3 Transport Property Models 27
Page 275 and 276: You must provide parameters for the
Page 277 and 278: Linear extrapolation of � *,l ver
Page 279 and 280: If TRNSWT/4 is This equation is use
Page 285: Parameter Symbol Default MDS Lower
Page 289 and 290: References R.C. Reid, J.M. Prausnit
Page 291 and 292: The mixture surface tension is then
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: Parameter Name/Element Symbol Defau
Page 305 and 306: The complete oxidation of carbon is
Page 307 and 308: Parameter Name/Element Symbol Defau
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
Page 321 and 322: 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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