Aspen Physical Property System - Physical Property Models

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Model Name Option Code MUL2ANDR, DL0WCA, DL1WCA, DL0NST, DL1NST 310 5 Property Model Option Codes Value Descriptions 1 Pre-release 9 method. Liquid viscosity is calculated for each pseudocomponent using the API method. Then mixture viscosity is calculated by mixing rules. 1 0 Mixture viscosity weighted by mole fraction (default) 1 Mixture viscosity weighted by mass fraction MUL2JONS 1 0 Mixture viscosity weighted by mole fraction (default) MUL2CLS, MUL2CLS2 1 Mixture viscosity weighted by mass fraction 2 0 Use Breslau and Miller equation instead of Jones and Dole equation when electrolyte concentration exceeds 0.1 M. 1 Always use Jones and Dole equation when the parameters are available. 3 0 Solvent liquid mixture viscosity from Andrade liquid mixture viscosity model (default) 1 Solvent liquid mixture viscosity from quadratic mixing rule 2 Solvent liquid mixture viscosity from Aspen liquid mixture viscosity model 1 0 Original correlation 1 Modified UOP correlation MUL2QUAD 1 0 Use mole basis composition (default) 1 Use mass basis composition KL2VR, KL2RDL 1 0 Do not check ratio of KL max / KL min 1 Check ratio. If KL max / KL min > 2, set exponent to 1, overriding option code 2. 2 0 Exponent is -2 1 Exponent is 0.4 2 Exponent is 1. This uses a weighted average of liquid thermal conductivities. Option Codes for Activity Coefficient Models Model Name Option Code Value Descriptions GMXSH 1 0 No volume term (default) 1 Includes volume term WHENRY 1 1 Equal weighting
Model Name Option Code 5 Property Model Option Codes 311 Value Descriptions 2 Size - VC 1/3 3 Area - VC 2/3 (default) 4 Volume - VC Electrolyte NRTL Activity Coefficient Model (GMELC and GMENRHG) GMPT1, GMPT3 (Pitzer) 1 Defaults for pair parameters 1 Pair parameters default to zero 2 Solvent/solute pair parameters default to water parameters. Water/solute pair parameters default to zero (default for GMELC) 3 Default water parameters to 8, -4. Default solvent/solute parameters to 10, -2 (default for GMENRHG) 2 Not used 3 Solvent/solvent binary parameter values obtained from 0 Scalar GMELCA, GMELCB and GMELCM (default for GMELC) 1 Vector NRTL(8) (default for GMENRHG) 1 Defaults for pair mixing rule -1 No unsymmetric mixing 0 Unsymmetric mixing polynomial (default) 1 Unsymmetric mixing integral Symmetric and Unsymmetric Electrolyte NRTL Activity Coefficient Model (GMENRTLS and GMENRTLQ) COSMOSAC Hansen 1 PDH long-range term 0 Long-range term calculated (default) 1 Long-range term ignored 1 Model choice 1 COSMO-SAC model by Lin and Sandler (2002) (Default) 2 COSMO-RS model by Klamt and Eckert (2000) 3 Lin and Sandler model with modified exchange energy (Lin et al., 2002) 1 0 Hansen volume input by user (default) 1 Hansen volume calculated by Aspen Plus NRTLSAC (patent pending) for Segments/Oligomers, ENRTLSAC (patent pending) NRTL-SAC (GMNRTLS) 1 0 Flory-Huggins term included (default) 1 Flory-Huggins term removed 1 0 Reference state for ions is unsymmetric: infinite dilution in aqueous solution (default)
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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/
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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
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 281 and 282: Parameter Name/Element 3 Transport
Page 285 and 286: 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: 5 Property Model Option Codes The f
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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