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Original Articles

Simulation of Isoenthalps and Joule-Thomson Inversion Curves of Pure Fluids and Mixtures

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Pages 395-416 | Received 01 May 2000, Accepted 01 Jul 2000, Published online: 23 Sep 2006

References

  • Kyle , B. G. 1999 . Chemical and Process Thermodynamics , 3rd edn. New Jersey : Prentice Hall .
  • Baker , A. C. and Price , M. 1990 . SPE European Conference . October 21–24 1990 . pp. 217 – 230 .
  • Perry , R. H. , Green , D. W. and Maloney , J. O. , eds. 1984 . Perry's Chemical Engineers' handbook , 3 – 107 . New York : McGraw-Hill .
  • Dllay , G. W. and Heldemann , R. A. 1986 . Calculation of Joule-Thomson inversion curves from equations of state . Ind. Eng. Chem. Fundam. , 25 : 152
  • Hendricks , R. C. , Peller , I. C. and Baron , A. K. 1972 . Joule-Thomson inversion curves and related coefficients for several simple fluids . NASA TN D-6807 ,
  • Roebuck , J. R. and Osterberg , H. 1935 . The Joule-Thomson effect in nitrogen . Phys. Rev. , 48 : 450
  • Heyes , D. M. and Llaguno , C. T. 1992 . Computer simulation and equation of state study of the Boyle and inversion temperature of simple fluids . Chem. Phys. , 168 : 61
  • Colina , C. M. and Muller , E. A. 1997 . Joule-Thomson inversion curves by molecular simulation . Molecular Simulation , 19 : 237
  • Colina , C. M. and Muller , E. A. 1999 . Molecular simulation of Joule-Thomson inversion curves . Int. J. Thermophys. , 20 : 229
  • Chacin , A. , Vasquez , J. M. and Muller , E. A. 1999 . Molecular simulation of the Joule-Thomson inversion curve of carbon dioxide . Fluid Phase Equil. , 165 : 147
  • Johnson , J. K. , Zollweg , J. A. and Gubbins , K. E. 1993 . The Lennard-Jones equation of state revisited . Molec. Phys. , 78 : 591
  • Ferrenberg , A. M. and Swendsen , R. H. 1989 . Optimized Monte Carlo data analysis . Phys. Rev. Lett. , 63 : 1195
  • Hansmann , U. H. E. 1997 . Parallel tempering algorithm for conformational studies of biological molecules . Chem. Phys. Lett. , 281 : 140
  • Ortiz , W. , Perlloni , A. and Lopez , G. E. 1998 . Extending the J-walking Monte Carlo algorithm to the isothermal - isobaric ensemble: solid-liquid equilibrium in clusters . Chem. Phys. Lett. , 298 : 66
  • Yan , Q. and de Pablo , J. J. 1999 . Hyper-parallel tempering Monte Carlo: Application to the Lennard-Jones fluid and restricted primitive model . J. Chem. Phys. , 111 : 9509
  • Allen , M. P. and Tildesley , D. J. 1987 . Computer Simulation of Liquids Oxford, New York
  • Ferrenberg , A. M. and Swendsen , R. H. 1988 . New Monte Carlo technique for studying phase transitions . Phys. Rev. Lett. , 61 : 2635
  • Escobedo , F. A. 1998 . Novel pseudo-ensembles for simulation of multicomponent phase equilibria . J. Chem. Phys. , 108 : 8761
  • Histogram reweighting is particularly effective when broad histograms can be generated . e.g., close to a critical point.
  • Such a dual approach is not unlike that used to compute heat capacities and enthalpies with a EoS; the EoS provides . departure functions , to correct the ideal gas properties.
  • Reid , R. C. , Prausnitz , J. M. and Poling , B. E. 1987 . The properties of gases and liquids , 4th edn. New York : McGraw Hill .
  • Nath , S. K. , Escobedo , F. A. and de Pablo , J. J. 1998 . On the simulation of vaporliquid equilibria for alkanes . J. Chem. Phys. , 108 : 9905
  • Escobedo , F. A. 2000 . Molecular and Macroscopic Modeling of Phase Separation . AIChEJ. , 46 : 2086
  • Jorgensen , W. L. , Madura , J. D. and Swenson , C. J. 1984 . J. Am. Chem. Soc. , 106 : 813
  • Rivera , J. L. , Alejandre , J. , Nath , S. K. and de Pablo , J. J. 2000 . Thermodynamic and transport properties of nitrogen and butane mixtures . Molec. Phys. , 98 : 43
  • Asberg-Petersen , K. and Stenby , E. 1991 . The composition of this gas condensate is a simplified version of the mixture “GC4” used in Ref. [30] and originally reported by . Ind. Eng. Chem. Res. , 30 : 248
  • Frenkel , D. and Smit , B. 1996 . Understanding Molecular Simulation , San Diego : Academic Press .
  • de Pablo , J. J. , Laso , M. and Suter , U. W. 1992 . Simulation of polyethylene above and below the melting point . J. Chem. Phys. , 96 : 2395
  • Spyriouni , T. , Economou , I. G. and Theodorou , D. N. 1998 . Phase equilibria of mixtures containing chain molecules predicted through a novel simulation scheme . Phys. Rev. Lett. , 80 : 4466
  • Kortekaas , W. G. , Peters , C. J. and de Swaan Arons , J. 1997 . Joule-Thomson expansion of high-pressure high-temperature gas condensates . Fluid Phase Equil. , 139 : 205
  • A three-parameter EoS should be sufficiently flexible to locally fit the PVT surface. .
  • Amadei , A. , Apol , M. E. F. and Berendsen , H. J. C. 1998 . On the use of quasi-Gaussian entropy theory in noncanonical ensembles. I. Prediction of temperature dependence of thermodynamic properties . J. Chem. Phys. , 109 : 3004
  • Apol , M. E. F. , Amadei , A. and Berendsen , H. J. C. 1998 . On the use of quasi-Gaussian entropy theory in noncanonical ensembles. II. Prediction of density dependence of thermodynamic properties . J. Chem. Phys. , 109 : 3017
  • Kofke , D. A. 1993 . Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line . J. Chem. Phys. , 98 : 4149
  • Coleman , T. C. and Stewart , R. B. 1971 . Thermodynamic properties of N2 from 70 K to 1000 K with pressures up to 1000 atm . NAS-NRC 13th Int. Cong. of Refrigeration. ,
  • Soave , G. 1972 . Equilibrium constants from a modified Redlich-Kwong equation of state . Chem. Eng. Sci. , 27 : 1197
  • Peng , D.-Y. and Robinson , D. B. 1976 . A new two-constant equation of state . Ind. Eng. Chem. Fundam. , 15 : 59
  • Amadei , A. , Apol , M. E. F. , Chillemi , G. , Berendsen , H. J. C. and Di Nola , A. 1999 . Derivation of a general fluid equation of state based on the quasi-Gaussian entropy theory: application to the Lennard-Jones fluid . Molec. Phys. , 96 : 1469
  • Vargaftik , N. B. 1975 . “ Tables on the thermophysical properties of liquids and gases ” . New York : J. Wiley .

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