Aspen Physical Property System - Physical Property Models

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2. If extended Gibbons-Laughton alpha function parameters are missing, the Boston-Mathias extrapolation will be used if T > Tc, and the standard alpha function will be used if T < Tc. 3. The extended Gibbons-Laughton alpha function should not be used with the Kabadi-Danner mixing rules. 4. The Kabadi-Danner mixing rules should not be used if Lij parameters are provided for water with any other components. 5. It is recommended that you use the SRK-KD property method rather than change this option code. 6. The enthalpy, entropy, Gibbs energy, and molar volume of water are calculated from the steam tables when this option is enabled. The total properties are mole-fraction averages of these values with the properties calculated by the equation of state for other components. Fugacity coefficient is not affected. Option Codes for K-Value Models Model Name Option Code 316 5 Property Model Option Codes Value Descriptions BK10 1 0 Treat pseudocomponents as paraffins (default) 1 Treat pseudocomponents as aromatics Option Codes for Enthalpy Models Model Name Option Code Value Descriptions DHL0HREF 1 1 Use Liquid reference state for all components (Default) 2 Use liquid and gaseous reference states based on the state of each component Electrolyte NRTL Enthalpy (HAQELC, HMXELC, and HMXENRHG) 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 ELC models) 3 Default water parameters to 8, -4. Default solvent/solute parameters to 10, -2 (default for HMXENRHG) 2 Vapor phase equation-of-state for liquid enthalpy of HF 0 Ideal gas EOS (default) 1 HF EOS for hydrogen fluoride 3 Solvent/solvent binary parameter values obtained from:
Model Name Option Code HLRELNRT and HLRELELC 5 Property Model Option Codes 317 Value Descriptions 0 Scalar GMELCA, GMELCB and GMELCM (default for ELC models) 1 Vector NRTL(8) (default for HMXENRHG) 4 Enthalpy calculation method 0 Electrolyte NRTL Enthalpy (default for ELC models and ELECNRTL property method) 1 Helgeson method (default for HMXENRHG) 5 Vapor phase enthalpy departure contribution to liquid enthalpy. H liq = H ig + DHV - �H vap; this option indicates how DHV is calculated. 0 Do not calculate (DHV=0) (default) 1 Calculate using Redlich-Kwong equation of state 2 Calculate using Hayden-O'Connell equation of state 6 Method for calculating corresponding states (for handling solvents that exist in both subcritical and supercritical conditions) 0 Original method (default) 1 Corresponding state method. Calculates a pseudocritical temperature of the solvents and uses it together with the actual critical temperatures of the pure solvents to adjust the liquid enthalpy departure. This results in a smoother transition of the liquid enthalpy contribution when the component transforms from subcritical to supercritical. 7 Method for handling Henry components and multiple solvents 0 Pure liquid enthalpy calculated by aqueous infinite dilution heat capacity; only water as solvent 1 Pure liquid enthalpy for Henry components calculated using Henry's law; use this option when there are multiple solvents. 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 HLRELELC) 3 Default water parameters to 8, -4. Default solvent/solute parameters to 10, -2 (default for HLRENRTL) 2 Solvent/solvent binary parameter values obtained from: 0 Scalar GMELCA, GMELCB and GMELCM (default) 1 Vector NRTL(8) 3 Mixture density model 0 Rackett equation with Campbell-Thodos modification 1 Quadratic mixing rule for molecular components (mole basis)
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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
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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
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 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: Soave-Redlich-Kwong Option Codes Th
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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