Aspen Physical Property System - Physical Property Models

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versus T is linearly extrapolated using the slope at C7i for T < C7i versus T is linearly extrapolated using the slope at C8i for T < C8i Parameter Applicable Symbol Default Units Name/Element Components CPAQ0/1 Ions, molecular solutes C 1i — TEMPERATURE and HEAT CAPACITY CPAQ0/2,…,6 Ions, molecular solutes C 2i, ..., C 6i 0 TEMPERATURE and HEAT CAPACITY CPAQ0/7 Ions, molecular solutes C 7i 0 TEMPERATURE CPAQ0/8 Ions, molecular solutes C 8i 1000 TEMPERATURE If any of C4i through C6i is non-zero, absolute temperature units are assumed for C1i through C6i . Otherwise, user input units for temperature are used. The temperature limits are always interpreted in user input units. Criss-Cobble Aqueous Infinite Dilution Ionic Heat Capacity The Criss-Cobble correlation for aqueous infinite dilution ionic heat capacity is used if no parameters are available for the aqueous infinite dilution heat capacity polynomial. From the calculated heat capacity, the thermodynamic properties entropy, enthalpy and Gibbs energy at infinte dilution in water are derived: Parameter Name 214 2 Thermodynamic Property Models Applicable Components Symbol Default Units IONTYP Ions Ion Type 0 — SO25C Anions MOLE-ENTROPY Cations MOLE-ENTROPY General Pure Component Liquid Heat Capacity The Aspen Physical Property System has several submodels for calculating liquid heat capacity. It uses parameter THRSWT/6 to determine which submodel is used. See Pure Component Temperature-Dependent Properties for details. If THRSWT/6 is This equation is used And this parameter is used 100 DIPPR CPLDIP
If THRSWT/6 is This equation is used And this parameter is used 200-211 Barin CPLXP1, CPLXP2 301 PPDS CPLPDS 401 IK-CAPE heat capacity polynomial 403 IK-CAPE liquid heat capacity 503 NIST ThermoML polynomial 2 Thermodynamic Property Models 215 CPLPO CPLIKC CPLTMLPO 506 NIST TDE equation CPLTDECS This liquid heat capacity model is used to calculate pure component liquid heat capacity and pure component liquid enthalpy. To use this model, two conditions must exist: � One of the parameters for calculating heat capacity (see table) is available. � The component is not supercritical (HENRY-COMP). The model uses a specific method (see Methods in Property Calculation Methods and Routes): Where = Reference enthalpy calculated at T ref = Ideal gas enthalpy = Vapor enthalpy departure = Enthalpy of vaporization T ref is the reference temperature; it defaults to 298.15 K. You can enter a different value for the reference temperature. This is useful when you want to use this model for very light components or for components that are solids at 298.15K. Activate this model by specifying the route DHL09 for the property DHL on the Properties Property Methods Routes sheet. For equation of state property method, you must also modify the route for the property DHLMX to use a route with method 2 or 3, instead of method 1. For example, you can use the route DHLMX00 or DHLMX30. You must ascertain that the route for DHLMX that you select contains the appropriate vapor phase model and heat of mixing calculations. Click the View button on the form to see details of the route. Optionally, you can specify that this model is used for only certain components. The properties for the remaining components are then calculated by the standard model. Use the parameter COMPHL to specify the
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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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2 Thermodynamic Property Models 121
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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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Page 167 and 168: Activity Coefficient Basis for Henr
Page 169 and 170: Where is the liquid Gibbs free ener
Page 171 and 172: Ionic components 2 Thermodynamic Pr
Page 173 and 174: the pure fused salts. Applying Eq.
Page 175 and 176: �k is the activity coefficient of
Page 177 and 178: References U. Weidlich and J. Gmehl
Page 179 and 180: ti' = �ij 2 Thermodynamic Propert
Page 181 and 182: Wagner Interaction Parameter The Wa
Page 183 and 184: 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: Liquid Volume Quadratic Mixing Rule
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 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
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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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Parameter Name/Element 3 Transport
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Parameter Symbol Default MDS Lower
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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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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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