Aspen Physical Property System - Physical Property Models

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�s* ,l is the Gibbs free energy contribution from a non-water solvent. It is calculated as usual for components in activity coefficient models. � The aqueous infinite dilution thermodynamic potential �k is calculated from the infinite dilution aqueous phase heat capacity polynomial model, by default. Subscript k refers to any ion or molecular solute. If polynomial model parameters are not available, it is calculated from the Criss-Cobble model for ionic solutes: where the subscript k refers to any ion or molecular solute and the term RT �,aq are based on a molality �,aq ln(1000/Mw) is added because �f Hk and �f Gk � scale, while �k is based on mole fraction scale. By default, is calculated from the aqueous infinite dilution heat capacity polynomial. If the polynomial model parameters are not available, is calculated from the Criss-Cobble correlation for ionic solutes. For molecular solutes (e.g. Henry components), if the aqueous infinite dilution � heat capacity polynomial model parameters are not available, �k is calculated from Henry's law: Gm *E is calculated from the electrolyte NRTL activity coefficient model. See the Criss-Cobble correlation model and Henry's law model for more information. Parameter Name Applicable Components 234 2 Thermodynamic Property Models Symbol Default Units IONTYP Ions † Ion 0 — SO25C Cations † � ,aq Sc (T=298) — MOLE-ENTROPY Anions † � ,aq Sa (T=298) — MOLE-ENTROPY DGAQFM Ions, Molecular Solutes †† CPAQ0 Ions, Molecular Solutes †† DGFORM Molecular Solutes †† � f G i Water, Solvents � f G w � ,aq �f G — MOLE-ENTHALPY k � ,aq C — HEAT-CAPACITY p,k — MOLE-ENTHALPY — MOLE-ENTHALPY
Parameter Name Applicable Components CPIG Molecular Solutes C p,i *,ig Water, Solvents C p,w *,ig 2 Thermodynamic Property Models 235 Symbol Default Units — ††† — ††† † IONTYP and SO25C are not needed if CPAQ0 is given for ions. †† DGFORM is not needed if DHAQFM and CPAQ0 are given for molecular solutes. ††† The unit keywords for CPIG are TEMPERATURE and HEAT-CAPACITY. If CPIG/10 or CPIG/11 is non-zero, then absolute temperature units are assumed for CPIG/9 through CPIG/11. Otherwise, user input temperature units are used for all elements of CPIG. User input temperature units are always used for other elements of CPIG. Option Codes for Electrolyte NRTL Gibbs Free Energy Model (GMXENRTL) The electrolyte NRTL Gibbs free energy model (GMXENRTL) has six option codes and the option codes can affect the performance of this model. Option code 1. Use this option code to specify the default values of pair parameters for water/solute and solvent/solute; the solute represents a cation/anion pair. The value (1) sets the default values to zero and the value (3) sets the default values for water/solute to (8,-4) and for solvent/solute to (10,-2). The value (3) is the default choice of the option code. Option code 2. Use this option code to specify the vapor phase equation-ofstate (EOS) model used for the liquid Gibbs free energy calculation. The value (0) sets the ideal gas EOS model and the value (1) sets the HF EOS model. The value (0) is the default. Option code 3. Always leave this option code set to the value (1) to use the solvent/solvent binary parameters obtained from NRTL parameters. Option code 4. Not used. Option code 5. Use this option code to specify how the pure vapor phase fugacity coefficient (PHIV) is calculated. The value (0) sets PHIV = 1 (ideal gas law), the value (1) specifies using Redlich-Kwong equation of state, and the value (3) specifies using Hayden-O’Connell equation of state. The value (0) is the default. Option code 6. Use this option code to specify the method for handling Henry components and multiple solvents. The value (0) sets the pure liquid Gibbs free energy to that calculated by aqueous infinite dilution heat capacity (only water as solvent) and the value (1) sets the pure liquid Gibbs free energy for Henry components using Henry’s law. Use value (1) when there are multiple solvents. The value (0) is the default. Liquid Enthalpy from Liquid Heat Capacity Correlation Liquid enthalpy is directly calculated by integration of liquid heat capacity:
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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
Page 185 and 186: Extended Antoine Equation Parameter
Page 187 and 188: IK-CAPE Vapor Pressure Equation The
Page 189 and 190: Harlacher and Braun, "A Four-Parame
Page 191 and 192: Parameter Name/Element 2 Thermodyna
Page 193 and 194: General Pure Component Heat of Vapo
Page 195 and 196: IK-CAPE Heat of Vaporization Equati
Page 197 and 198: Where: xp = Mole fraction of pseudo
Page 199 and 200: Parameter Name/Element VLBROC/1 V i
Page 201 and 202: Where: Vm l,t = Liquid volume per n
Page 203 and 204: Debye-Hückel Volume The Debye-Hüc
Page 205 and 206: DIPPR DIPPR equation 105 is the def
Page 207 and 208: Rackett The Rackett equation is: Wh
Page 209 and 210: Rackett/Campbell-Thodos Mixture Liq
Page 211 and 212: Zm RA Zi *,RA Vcm 2 Thermodynamic P
Page 213 and 214: General Pure Component Solid Molar
Page 215 and 216: Liquid Volume Quadratic Mixing Rule
Page 217 and 218: If THRSWT/6 is This equation is use
Page 219 and 220: Parameter Symbol Default MDS Lower
Page 221 and 222: General Pure Component Ideal Gas He
Page 223 and 224: (Other DIPPR equations may sometime
Page 225 and 226: General Pure Component Solid Heat C
Page 227 and 228: Parameter Name/Element 2 Thermodyna
Page 229 and 230: The expression for the liquid mole
Page 231 and 232: � Entropy: � Heat capacity: �
Page 233 and 234: Parameter Name † /Element CPIXPn/
Page 235: Option Codes for Electrolyte NRTL E
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 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
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Parameter Name/Element 3 Transport
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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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Parameter Name/Element 3 Transport
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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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The complete oxidation of carbon is
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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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