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Volumn 22, Issue 6, 1999, Pages 351-368

Molecular simulation of vapour-liquid coexistence curves for hydrogen sulfide-alkane and carbon dioxide-alkane mixtures

Author keywords

Gibbs ensemble Monte Carlo simulations; Liquid vapour equilibria; Polar and non polar molecules mixtures

Indexed keywords


EID: 0000810140     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029908022105     Document Type: Article
Times cited : (29)

References (48)
  • 1
    • 0029290414 scopus 로고
    • A generalized correlation for the Peng-Robinson interaction coefficients for paraffin-hydrogen sulfide binary systems
    • Carroll, J. J. and Mather, A. E. (1995). "A generalized correlation for the Peng-Robinson interaction coefficients for paraffin-hydrogen sulfide binary systems", Fluid Phase Equilibria, 105, 221.
    • (1995) Fluid Phase Equilibria , vol.105 , pp. 221
    • Carroll, J.J.1    Mather, A.E.2
  • 2
    • 0029406774 scopus 로고
    • The correlation of the liquid-vapour equilibrium in hydrogen sulfide-paraffin hydrocarbons using the Peng-Robinson equation
    • Carroll, J. J. and Mather, A. E. (1995). "The correlation of the liquid-vapour equilibrium in hydrogen sulfide-paraffin hydrocarbons using the Peng-Robinson equation", Fluid Phase Equilibria, 112, 167.
    • (1995) Fluid Phase Equilibria , vol.112 , pp. 167
    • Carroll, J.J.1    Mather, A.E.2
  • 3
    • 0031192570 scopus 로고    scopus 로고
    • Effective intermolecular potential for fluid hydrogen sulfide
    • Kristof, T. and Liszi, J. (1997). "Effective intermolecular potential for fluid hydrogen sulfide", J. Phys. Chem. B, 101, 5480.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 5480
    • Kristof, T.1    Liszi, J.2
  • 4
    • 13444281787 scopus 로고
    • Carbon dioxide's liquid-vapour coexistence curve and critical properties as predicted by a simple molecular model
    • Harris, J. G. and Yung, K. H. (1995). "Carbon dioxide's liquid-vapour coexistence curve and critical properties as predicted by a simple molecular model", J. Phys. Chem., 99, 12021.
    • (1995) J. Phys. Chem. , vol.99 , pp. 12021
    • Harris, J.G.1    Yung, K.H.2
  • 5
    • 49549141675 scopus 로고
    • Molecular dynamics of liquid n-butane near its boiling point
    • Ryckaert, J. P. and Bellemans, A. (1975). "Molecular dynamics of liquid n-butane near its boiling point", Chem. Phys. Lett., 30, 123.
    • (1975) Chem. Phys. Lett. , vol.30 , pp. 123
    • Ryckaert, J.P.1    Bellemans, A.2
  • 6
    • 0000921686 scopus 로고
    • Computer simulations of the liquid-vapour phase equilibria of n-alkanes
    • Smit, B., Karaborni, S. and Siepmann, J. I. (1995). "Computer simulations of the liquid-vapour phase equilibria of n-alkanes", J. Chem. Phys., 102, 2126.
    • (1995) J. Chem. Phys. , vol.102 , pp. 2126
    • Smit, B.1    Karaborni, S.2    Siepmann, J.I.3
  • 7
    • 0027664554 scopus 로고
    • Simulating the critical behaviour of complex fluids
    • Siepmann, J. I., Karaborni, S. and Smit, B. (1993). "Simulating the critical behaviour of complex fluids", Nature, 365, 330.
    • (1993) Nature , vol.365 , pp. 330
    • Siepmann, J.I.1    Karaborni, S.2    Smit, B.3
  • 8
  • 9
    • 0011369270 scopus 로고    scopus 로고
    • Vapour-liquid phase equilibria of methane-alkane mixtures by Monte Carlo simulation
    • Mackie, A. D., Tavitian, B., Boutin, A. and Fuchs, A. H. (1997). "Vapour-liquid phase equilibria of methane-alkane mixtures by Monte Carlo simulation", Molec. Sim., 19, 1.
    • (1997) Molec. Sim. , vol.19 , pp. 1
    • Mackie, A.D.1    Tavitian, B.2    Boutin, A.3    Fuchs, A.H.4
  • 10
    • 0001626403 scopus 로고    scopus 로고
    • Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane and 3-ethylpentane
    • Siepmann, J. I., Martin, M. G., Mundy, C. J. and Klein, M. L. (1997). "Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane and 3-ethylpentane", Mol. Phys., 90, 687.
    • (1997) Mol. Phys. , vol.90 , pp. 687
    • Siepmann, J.I.1    Martin, M.G.2    Mundy, C.J.3    Klein, M.L.4
  • 11
    • 0001061046 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 1. United atom description of n-alkanes
    • Martin, M. G. and Siepmann, J. I. (1998). "Transferable potentials for phase equilibria. 1. United atom description of n-alkanes", J. Phys. Chem. B, 102, 2569.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 2569
    • Martin, M.G.1    Siepmann, J.I.2
  • 12
    • 0000774014 scopus 로고    scopus 로고
    • On the simulation of vapour-liquid equilibria for alkanes
    • Nath, S. K., Escobedo, F. A. and de Pablo, J. J. (1998). "On the simulation of vapour-liquid equilibria for alkanes", J. Chem. Phys., 108, 9905.
    • (1998) J. Chem. Phys. , vol.108 , pp. 9905
    • Nath, S.K.1    Escobedo, F.A.2    De Pablo, J.J.3
  • 13
    • 36549097979 scopus 로고
    • Molecular dynamics calculation of the equation of state of alkanes
    • Toxvaerd, S. (1990). "Molecular dynamics calculation of the equation of state of alkanes", J. Chem. Phys., 93, 4290.
    • (1990) J. Chem. Phys. , vol.93 , pp. 4290
    • Toxvaerd, S.1
  • 14
    • 0000432930 scopus 로고    scopus 로고
    • Equation of state of alkanes II
    • Toxvaerd, S. (1997). "Equation of state of alkanes II", J. Chem. Phys., 107, 13.
    • (1997) J. Chem. Phys. , vol.107 , pp. 13
    • Toxvaerd, S.1
  • 15
    • 0000912540 scopus 로고    scopus 로고
    • Fluid transport properties by equilibrium molecular dynamics. I. Methodology at extreme fluid states
    • Dysthe, D. K., Fuchs, A. H. and Rousseau, B. (1999). "Fluid transport properties by equilibrium molecular dynamics. I. Methodology at extreme fluid states", J. Chem. Phys., 110, 4047.
    • (1999) J. Chem. Phys. , vol.110 , pp. 4047
    • Dysthe, D.K.1    Fuchs, A.H.2    Rousseau, B.3
  • 16
    • 85034512642 scopus 로고    scopus 로고
    • Vapour-liquid coexistence of the united-atom and anisotropic united-atom force fields for alkane mixtures
    • in press
    • Delhommelle, J., Boutin, A., Mackie, A. D., Tavitian, B. and Fuchs, A. H., "Vapour-liquid coexistence of the united-atom and anisotropic united-atom force fields for alkane mixtures", Mol. Phys., in press.
    • Mol. Phys.
    • Delhommelle, J.1    Boutin, A.2    Mackie, A.D.3    Tavitian, B.4    Fuchs, A.H.5
  • 17
    • 0001156309 scopus 로고
    • Intermolecular potential functions and Monte Carlo simulations for liquid sulfur compounds
    • Jorgensen, W. L. (1986). "Intermolecular potential functions and Monte Carlo simulations for liquid sulfur compounds", J. Phys. Chem., 90, 6379.
    • (1986) J. Phys. Chem. , vol.90 , pp. 6379
    • Jorgensen, W.L.1
  • 18
    • 0001371047 scopus 로고
    • Intermolecular potentials and the properties of liquid and solid hydrogen sulfide
    • Forester, T. R., Mc Donald, I. R. and Klein, M. L. (1989). "Intermolecular potentials and the properties of liquid and solid hydrogen sulfide", Chem. Phys., 129, 225.
    • (1989) Chem. Phys. , vol.129 , pp. 225
    • Forester, T.R.1    Mc Donald, I.R.2    Klein, M.L.3
  • 20
    • 84947640036 scopus 로고
    • Distributed multipole analysis. Methods and applications
    • Stone, A. J. and Alderton, M. (1985). "Distributed multipole analysis. Methods and applications", Mol. Phys., 56, 1047.
    • (1985) Mol. Phys. , vol.56 , pp. 1047
    • Stone, A.J.1    Alderton, M.2
  • 21
    • 0000639474 scopus 로고
    • The quadrupole moment of carbon dioxide
    • Buckingham, A. D. and Disch, R. L. (1963). "The quadrupole moment of carbon dioxide", Proc. Roy. Soc. A, 273, 275.
    • (1963) Proc. Roy. Soc. A , vol.273 , pp. 275
    • Buckingham, A.D.1    Disch, R.L.2
  • 22
    • 84946342784 scopus 로고
    • Electrostatic interactions in molecular crystals. Lattice dynamics of solid nitrogen and carbon dioxide
    • Murthy, C. S., O'Shea, S. F. and Mc Donald, I. R. (1983). "Electrostatic interactions in molecular crystals. Lattice dynamics of solid nitrogen and carbon dioxide", Mol. Phys., 50, 531.
    • (1983) Mol. Phys. , vol.50 , pp. 531
    • Murthy, C.S.1    O'Shea, S.F.2    Mc Donald, I.R.3
  • 24
    • 84907891355 scopus 로고
    • Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
    • Panagiotopoulos, A. Z. (1987). "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Mol. Phys., 61, 813.
    • (1987) Mol. Phys. , vol.61 , pp. 813
    • Panagiotopoulos, A.Z.1
  • 25
    • 3943092257 scopus 로고
    • Phase equilibria by simulation in the Gibbs Ensemble. Alternative derivation, generalization and application to mixture and membrane equilibria
    • Panagiotopoulos, A. Z., Quirke, N., Stapelton, M. and Tildesley, D. J. (1988). "Phase equilibria by simulation in the Gibbs Ensemble. Alternative derivation, generalization and application to mixture and membrane equilibria", Mol. Phys., 63, 527.
    • (1988) Mol. Phys. , vol.63 , pp. 527
    • Panagiotopoulos, A.Z.1    Quirke, N.2    Stapelton, M.3    Tildesley, D.J.4
  • 26
    • 84927489296 scopus 로고
    • Direct determination of fluid phase equilibria by simulation in the Gibbs Ensemble: A review
    • Panagiotopoulos, A. Z. (1992). "Direct determination of fluid phase equilibria by simulation in the Gibbs Ensemble: a review", Molec. Sim., 9, 1.
    • (1992) Molec. Sim. , vol.9 , pp. 1
    • Panagiotopoulos, A.Z.1
  • 29
    • 0001158363 scopus 로고
    • Monte Carlo studies of the dielectric properties of water-like models
    • Barker, J. A. and Watts, R. O. (1973). "Monte Carlo studies of the dielectric properties of water-like models", Mol. Phys., 26, 789.
    • (1973) Mol. Phys. , vol.26 , pp. 789
    • Barker, J.A.1    Watts, R.O.2
  • 30
    • 36549094378 scopus 로고
    • Dielectric relaxation in water. Computer simulations with the TIP4P potential
    • Neumann, M. (1986). "Dielectric relaxation in water. Computer simulations with the TIP4P potential", J. Chem. Phys., 85, 1567.
    • (1986) J. Chem. Phys. , vol.85 , pp. 1567
    • Neumann, M.1
  • 31
    • 0001109987 scopus 로고    scopus 로고
    • Reaction-field and Ewald summation methods in Monte Carlo simulation of dipolar liquid crystals
    • Gil-Villegas, A., Mc Grother, S. and Jackson, G. (1997). "Reaction-field and Ewald summation methods in Monte Carlo simulation of dipolar liquid crystals", Mol. Phys., 92, 723.
    • (1997) Mol. Phys. , vol.92 , pp. 723
    • Gil-Villegas, A.1    Mc Grother, S.2    Jackson, G.3
  • 32
    • 0004375292 scopus 로고    scopus 로고
    • The application of the reaction field method to the calculation of dielectric constants
    • Essex, J. W. (1998). "The application of the reaction field method to the calculation of dielectric constants", Mol. Sim., 20, 159.
    • (1998) Mol. Sim. , vol.20 , pp. 159
    • Essex, J.W.1
  • 35
    • 0001024425 scopus 로고
    • Pair correlation in an NaCl-SPC water model. Simulations versus extended RISM computation
    • Hummer, G., Soumpasis, D. M. and Neumann, M. (1992). "Pair correlation in an NaCl-SPC water model. Simulations versus extended RISM computation", Mol. Phys., 77, 769.
    • (1992) Mol. Phys. , vol.77 , pp. 769
    • Hummer, G.1    Soumpasis, D.M.2    Neumann, M.3
  • 36
    • 0025431791 scopus 로고
    • The critical temperatures and densities of the n-alkanes from pentane to octadecane
    • Anselme, M. J., Gude, M. and Teja, A. S. (1990). "The critical temperatures and densities of the n-alkanes from pentane to octadecane", Fluid Phase Equilibria, 57, 317.
    • (1990) Fluid Phase Equilibria , vol.57 , pp. 317
    • Anselme, M.J.1    Gude, M.2    Teja, A.S.3
  • 38
    • 36849114729 scopus 로고
    • Non-bonded potential parameters derived from crystalline hydrocarbons
    • Williams, D. E. (1967). "Non-bonded potential parameters derived from crystalline hydrocarbons", J. Chem. Phys., 47, 4680.
    • (1967) J. Chem. Phys. , vol.47 , pp. 4680
    • Williams, D.E.1
  • 39
    • 0000843589 scopus 로고    scopus 로고
    • Performance of the AMBER94, MMF94 and OPLSAA force fields for modeling organic liquids
    • Kaminsky, G. and Jorgensen, W. L. (1996). "Performance of the AMBER94, MMF94 and OPLSAA force fields for modeling organic liquids", J. Phys. Chem., 100, 18010.
    • (1996) J. Phys. Chem. , vol.100 , pp. 18010
    • Kaminsky, G.1    Jorgensen, W.L.2
  • 40
    • 0000116495 scopus 로고    scopus 로고
    • Thermodynamic properties of the Williams, OPLS-AA force fields for normal alkanes
    • Chen, B., Martin, G. and Siepmann, J. I. (1998). "Thermodynamic properties of the Williams, OPLS-AA force fields for normal alkanes", J. Phys. Chem. B, 102, 2578.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 2578
    • Chen, B.1    Martin, G.2    Siepmann, J.I.3
  • 41
    • 84986431500 scopus 로고
    • Failure of net atomic charges models to represent the van der Waals envelope electric potential of n-alkanes
    • Williams, D. E. (1994). "Failure of net atomic charges models to represent the van der Waals envelope electric potential of n-alkanes", J. Comput. Chem., 15, 719.
    • (1994) J. Comput. Chem. , vol.15 , pp. 719
    • Williams, D.E.1
  • 45
    • 0002056614 scopus 로고
    • Phase equilibria of the propane-hydrogen sulfide system from the cricodontherm to the solid-liquid-vapour region
    • Brewer, J., Rodewald, N. and Kurata, F. (1961). "Phase equilibria of the propane-hydrogen sulfide system from the cricodontherm to the solid-liquid-vapour region", AIChE, 7, 13.
    • (1961) AIChE , vol.7 , pp. 13
    • Brewer, J.1    Rodewald, N.2    Kurata, F.3
  • 46
    • 0001223752 scopus 로고
    • Volumetric and phase behaviour of n-pentane-hydrogen sulfide system
    • Reamer, H. H., Sage, B. H. and Lacey, W. N. (1953). "Volumetric and phase behaviour of n-pentane-hydrogen sulfide system", Ind. Eng. Chem., 45, 1805.
    • (1953) Ind. Eng. Chem. , vol.45 , pp. 1805
    • Reamer, H.H.1    Sage, B.H.2    Lacey, W.N.3
  • 47
    • 27344439238 scopus 로고
    • Equilibrium-Phase Properties of n-pentane-carbon dioxide system
    • Besserer, G. J. and Robinson, D. B. (1973). "Equilibrium-Phase Properties of n-pentane-carbon dioxide system", J. Chem. Eng. Data, 18, 416.
    • (1973) J. Chem. Eng. Data , vol.18 , pp. 416
    • Besserer, G.J.1    Robinson, D.B.2


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