Aspen Physical Property System - Physical Property Models

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Linear extrapolation occurs for ln HiA versus T outside of bounds. HiA(T, P) = The parameter is obtained from the Brelvi-O'Connell model. pA *,l is obtained from the Antoine model. is obtained from the appropriate activity coefficient model. The Henry's constants aiA, biA, ciA, diA, and eiA are specific to a solute-solvent pair. They can be obtained from regression of gas solubility data. The Aspen Physical Property System has a large number of built-in Henry's constants for many solutes in solvents. These parameters were obtained using data from the Dortmund Databank. In addition, a small number of Henry's constants from the literature are available in the BINARY databank. See Physical Property Data, Chapter 1, for details. Parameter Name/Element 226 2 Thermodynamic Property Models Symbol Default MDS Lower Limit Upper Limit Units VC V cA — — 0.001 3.5 MOLE-VOLUME HENRY/1 a iA †† x — — PRESSURE, TEMPERATURE † HENRY/2 b iA 0 x — — TEMPERATURE † HENRY/3 c iA 0 x — — TEMPERATURE † HENRY/4 d iA 0 x — — TEMPERATURE † HENRY/5 T L 0 x — — TEMPERATURE HENRY/6 T H 2000 x — — TEMPERATURE HENRY/7 e iA 0 x — — TEMPERATURE † † If any of biA, ciA, and eiA are non-zero, absolute temperature units are assumed for all coefficients. If biA, ciA, and eiA are all zero, the others are interpreted in input units. The temperature limits are always interpreted in input units. †† If aiA is missing, is set to zero and the weighting factor wA is renormalized. Reference for BINARY Databank E. Wilhelm, R. Battino, and R.J. Wilcock, "Low-Pressure Solubility of Gases in Liquid Water," Chemical Reviews, 1977, Vol. 77, No. 2, pp 219 - 262. Water Solubility This model calculates solubility of water in a hydrocarbon-rich liquid phase. The model is used automatically when you model a hydrocarbon-water system with the free-water option. See Free-Water Immiscibility Simplification in Free-Water and Three-Phase Calculations for details.
The expression for the liquid mole fraction of water in the ith hydrocarbon species is: No extrapolation is used with this equation. The parameters for about 60 components are stored in the Aspen Physical Property System pure component databank. Parameter Symbol Default MDS Lower Upper Units Name/ Element Limit Limit WATSOL/1 C 1i fcn(T bi, SG i, M i) — -10.0 33.0 — WATSOL/2 C 2i fcn(T bi, SG i, M i) — -10000.0 3000.0 TEMPERATURE † WATSOL/3 C 3i 0 — -0.05 0.05 TEMPERATURE † WATSOL/4 C 4i 0 — 0.0 500 TEMPERATURE † WATSOL/5 C 5i 1000 — 4.0 1000 TEMPERATURE † † Absolute temperature units are assumed for elements 2 through 5. Hydrocarbon Solubility This model calculates solubility of hydrocarbon in a water-rich liquid phase. The model is used automatically when you model a hydrocarbon-water system with the dirty-water option. See Free-Water Immiscibility Simplification in Free-Water and Rigorous Three-Phase Calculations for details. The expression for the liquid mole fraction of the ith hydrocarbon species in water is: No extrapolation is used with this equation. The parameters for about 40 components are stored in the Aspen Physical Property System pure component databank. Parameter Symbol Default MDS Lower Upper Units Name/ Element Limit Limit HCSOL/1 C 1i fcn(carbon number) † 2 Thermodynamic Property Models 227 — -1000.0 1000.0 — HCSOL/2 C 2i 0 — -100000.0 100000.0 TEMPERATURE †† HCSOL/3 C 3i 0 — -100.0 100.0 TEMPERATURE †† HCSOL/4 C 4i 0 — 0.0 500 TEMPERATURE HCSOL/5 C 5i 1000 — 4.0 1000 TEMPERATURE † For Hydrocarbons and pseudocomponents, the default values are estimated by the method given by API Procedure 9A2.17 at 25 C. †† Absolute temperature units are assumed for elements 2 and 3. The temperature limits are always interpreted in user input units.
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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
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 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: Parameter Name/Element 2 Thermodyna
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
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
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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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