Aspen Physical Property System - Physical Property Models

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The equation for the Watson model is: Where: �vapHi * (T1) = Heat of vaporization at temperature T1 Linear extrapolation of �vapHi * versus T occurs below the minimum temperature bound, using the slope at the temperature bound. Parameter Symbol Default Lower Upper Units Name/Element Limit Limit TC T ci — 5.0 2000.0 TEMPERATURE DHVLWT/1 � vapH i * (T1) — 5x10 4 192 2 Thermodynamic Property Models 5x10 8 MOLE-ENTHALPY DHVLWT/2 T 1 — 4.0 3500.0 TEMPERATURE DHVLWT/3 a i 0.38 -2.0 2.0 — DHVLWT/4 b i 0 -2.0 2.0 — DHVLWT/5 T min 0 0.0 1500.0 TEMPERATURE PPDS Heat of Vaporization Equation The PPDS equation is used to calculate heat of vaporization when THRSWT/4 is set to 301. See Pure Component Temperature-Dependent Properties for details. The equation for the PPDS model is: where R is the gas constant. Linear extrapolation of �vapHi * versus T occurs outside of temperature bounds, using the slope at the temperature bound. Parameter Name/Element Symbol Default MDS Lower Limit Upper Limit Units TC T ci — 5.0 2000.0 TEMPERATURE DHVLDS/1 C 1i — — — — — DHVLDS/2 C 2i 0 — — — — DHVLDS/3 C 3i 0 — — — — DHVLDS/4 C 4i 0 — — — — DHVLDS/5 C 5i 0 — — — — DHVLDS/6 C 6i 0 — — TEMPERATURE DHVLDS/7 C 7i 1000 — — TEMPERATURE
IK-CAPE Heat of Vaporization Equation The IK-CAPE equation is used to calculate heat of vaporization when THRSWT/4 is set to 401. See Pure Component Temperature-Dependent Properties for details. The equation for the IK-CAPE model is: Linear extrapolation of �vapHi * versus T occurs outside of temperature bounds, using the slope at the temperature bound Parameter Name/Element 2 Thermodynamic Property Models 193 Symbol Default MDS Lower Limit Upper Limit Units DHVLPO/1 C 1i — X — — MOLE- ENTHALPY DHVLPO/2, ..., 10C 2i, ..., C 10i 0 X — — MOLE- ENTHALPY TEMPERATURE DHVLPO/11 C 11i 0 X — — TEMPERATURE DHVLPO/12 C 12i 1000 X — — TEMPERATURE NIST TDE Watson Heat of Vaporization Equation The NIST TDE Watson equation is used to calculate heat of vaporization when THRSWT/4 is set to 505. See Pure Component Temperature-Dependent Properties for details. The equation is: Linear extrapolation of �vapHi * versus T occurs outside of temperature bounds, using the slope at the temperature bound Parameter Name/Element Symbol Default MDS Lower Limit Upper Limit DHVLTDEW/1 C 1i — X — — — DHVLTDEW/2, 3, 4 C 2i, C 3i, C 4i 0 X — — — Units DHVLTDEW/5 T ci — X — — TEMPERATURE DHVLTDEW/6 nTerms 4 X — — — DHVLTDEW/7 T lower 0 X — — TEMPERATURE DHVLTDEW/8 T upper 1000 X — — TEMPERATURE
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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,
Page 143 and 144: For option code = 0 (default), the
Page 145 and 146: and for n-m electrolytes: 2 Thermod
Page 147 and 148: = 0.00979 Perform the necessary con
Page 149 and 150: Pitzer, K.S., J.R. Peterson, and L.
Page 151 and 152: A4,ij = gij / T + hij A5,ij = mij /
Page 153 and 154: Symmetric and Unsymmetric Electroly
Page 155 and 156: Parameter Symbol No. of Name Elemen
Page 157 and 158: Reference state for ionic component
Page 159 and 160: with 2 Thermodynamic Property Model
Page 161 and 162: G for these pairs is calculated the
Page 163 and 164: with 2 Thermodynamic Property Model
Page 165 and 166: 2 Thermodynamic Property Models 163
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: General Pure Component Heat of Vapo
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 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
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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
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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 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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