Aspen Physical Property System - Physical Property Models

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Stockmayer parameters or Tb and Vb are needed. The polarity correction is from Brokaw. Parameter Symbol Default MDS Lower Name/Element Limit 254 3 Transport Property Models Upper Limit MW M i — — 1.0 5000.0 — MUP p i — — 0.0 5x10 -24 Units DIPOLEMOMENT STKPAR/1 (� i/k) ST fcn(T bi, V bi, p i) — X — TEMPERATURE STKPAR/2 � i ST fcn(T bi, V bi, p i) X — — LENGTH LJPAR/1 (� i/k) LJ LJPAR/2 � i LJ DIPPR Vapor Viscosity fcn(T ci, � i) X — — TEMPERATURE fcn(T ci, p ci, � i) The equation for the DIPPR vapor viscosity model is: X — — LENGTH When necessary, the vapor viscosity is extrapolated beyond this temperature range linearly with respect to T, using the slope at the temperature limits. (Other DIPPR equations may sometimes be used. See Pure Component Temperature-Dependent Properties for details.) PCES uses the DIPPR equation in estimating vapor viscosity. Parameter Name/Element Symbol Default MDS Lower Limit Upper Limit Units MUVDIP/1 C 1i — X — — VISCOSITY MUVDIP/2 C 2i 0 X — — — MUVDIP/3, 4 C 3i, C 4i 0 X — — TEMPERATURE † MUVDIP/5 †† 0 X — — — MUVDIP/6 C 6i 0 X — — TEMPERATURE MUVDIP/7 C 7i 1000 X — — TEMPERATURE † If any of C2i through C4i are non-zero, absolute temperature units are assumed for C1i through C4i. Otherwise, all coefficients are interpreted in user input temperature units. The temperature limits are always interpreted in user input units. †† MUVDIP/5 is not used in this equation. It is normally set to zero. The parameter is provided for consistency with other DIPPR equations. PPDS The PPDS submodel includes both the basic PPDS vapor viscosity equation and the PPDS kinetic theory vapor viscosity equation. For either equation, linear extrapolation of viscosity versus T occurs for temperatures outside bounds. PPDS Vapor Viscosity The equation is:
Parameter Name/Element 3 Transport Property Models 255 Symbol Default MDS Lower Limit Upper Limit Units MUVPDS/1 C 1i — — — — VISCOSITY MUVPDS/2 C 2i 0 — — — — MUVPDS/3 C 3i 0 — — — — MUVPDS/4 C 4i 0 — — — TEMPERATURE MUVPDS/5 C 5i 1000 — — — TEMPERATURE PPDS Kinetic Theory Vapor Viscosity The equation is: Parameter Name/Element Symbol Default MDS Lower Limit Upper Limit MW M i — — 1.0 5000.0 — Units MUVCEB/1 C 1i — — — — LENGTH MUVCEB/2 C 2i — — — — TEMPERATURE † MUVCEB/3 C 3i 0 — — — — MUVCEB/4 C 4i 0 — — — TEMPERATURE MUVCEB/5 C 5i 1000 — — — TEMPERATURE † Absolute temperature units are assumed for C2i . The temperature limits are always interpreted in user input units. IK-CAPE Vapor Viscosity The IK-CAPE vapor viscosity model includes both the Sutherland equation and the polynomial equation. For either equation, linear extrapolation of viscosity versus T occurs for temperatures outside bounds. Sutherland Equation Parameter Name/Element Symbol Default MDS Lower Limit Upper Limit Units MUVSUT/1 C 1i — X — — VISCOSITY MUVSUT/2 C 2i 0 X — — TEMPERATURE †† MUVSUT/3 C 3i 0 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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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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Parameter Name/Element 2 Thermodyna
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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
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
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: �i = Viscosity of component i (N-
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
Page 281 and 282: Parameter Name/Element 3 Transport
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
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Parameter Name/Element Symbol Defau
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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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