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Volumn 131, Issue 1-2, 1997, Pages 51-65

Molecular simulation of the vapor-liquid equilibrium of methanethiol + propane mixtures

Author keywords

Coexistence properties; Gibbs ensemble Monte Carlo simulations; Methanethiol; Mixture; Propane

Indexed keywords

BINARY MIXTURES; COMPUTATIONAL METHODS; COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); MOLECULES; MONTE CARLO METHODS; PROPANE;

EID: 0031139219     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0378-3812(96)03225-6     Document Type: Article
Times cited : (9)

References (55)
  • 2
    • 0026911995 scopus 로고
    • Monte carlo simulation of the water-methanol system
    • X.-W. Wu, Y.-G. Li, J.-F. Lu, T. Teng, Monte carlo simulation of the water-methanol system, Fluid Phase Equil., 77 (1992) 139-156.
    • (1992) Fluid Phase Equil. , vol.77 , pp. 139-156
    • Wu, X.-W.1    Li, Y.-G.2    Lu, J.-F.3    Teng, T.4
  • 3
    • 0001011878 scopus 로고
    • Computation confirms contraction: A molecular dynamics study of liquid methanol, water and a methanol-water mixture
    • P.F.W. Stouten and J. Kroon, Computation confirms contraction: A molecular dynamics study of liquid methanol, water and a methanol-water mixture, Mol. Simulations, 5 (1990) 175.
    • (1990) Mol. Simulations , vol.5 , pp. 175
    • Stouten, P.F.W.1    Kroon, J.2
  • 4
    • 0027542637 scopus 로고
    • Thermodynamic and structural properties of methanol-water mixtures: Experiment, theory, and molecular simulations
    • C.A. Koh, H. Tanaka, J.M. Walsh, K.E. Gubbins, J.A. Zollweg, Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulations, Fluid Phase Equil., 83 (1993) 51-58.
    • (1993) Fluid Phase Equil. , vol.83 , pp. 51-58
    • Koh, C.A.1    Tanaka, H.2    Walsh, J.M.3    Gubbins, K.E.4    Zollweg, J.A.5
  • 5
    • 0042738032 scopus 로고
    • Monte carlo study of self-association of methanol in benzene
    • Y. Adachi and K. Nakanishi, Monte carlo study of self-association of methanol in benzene, Mol. Simulations, 6 (1991) 299.
    • (1991) Mol. Simulations , vol.6 , pp. 299
    • Adachi, Y.1    Nakanishi, K.2
  • 6
    • 0027542931 scopus 로고
    • Monte carlo study of local structure in benzene-methanol mixtures
    • Y. Adachi and K. Nakanishi, Monte carlo study of local structure in benzene-methanol mixtures, Fluid Phase Equil., 83 (1993) 69.
    • (1993) Fluid Phase Equil. , vol.83 , pp. 69
    • Adachi, Y.1    Nakanishi, K.2
  • 7
    • 0001612295 scopus 로고
    • Molecular simulation of the vapor-liquid coexistence curve of methanol
    • M.E. Vanleeuwen and B. Smit, Molecular simulation of the vapor-liquid coexistence curve of methanol, J. Phys. Chem., 99 (1995) 1831.
    • (1995) J. Phys. Chem. , vol.99 , pp. 1831
    • Vanleeuwen, M.E.1    Smit, B.2
  • 8
    • 84907891355 scopus 로고
    • Direct determination of phase-coexistence properties of fluids by Monte Carlo simulation in a new ensemble
    • A.Z. Panagiotopoulos, Direct determination of phase-coexistence properties of fluids by Monte Carlo simulation in a new ensemble, Mol. Phys., 61 (1987) 813.
    • (1987) Mol. Phys. , vol.61 , pp. 813
    • Panagiotopoulos, A.Z.1
  • 9
    • 3943092257 scopus 로고
    • Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, gerneralization and application to mixture and membrane equilibria
    • A.Z. Panagiotopoulos, N. Quirke, M. Stapleton, D.J. Tildesley, Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, gerneralization and application to mixture and membrane equilibria, Mol. Phys., 63 (1988) 527-545.
    • (1988) Mol. Phys. , vol.63 , pp. 527-545
    • Panagiotopoulos, A.Z.1    Quirke, N.2    Stapleton, M.3    Tildesley, D.J.4
  • 10
    • 84927489296 scopus 로고
    • Direct determination of fluid phase equilibria by simulation in the Gibbs ensemble: A review
    • A.Z. Panagiotopoulos, Direct determination of fluid phase equilibria by simulation in the Gibbs ensemble: A review, Mol. Simulations, 9 (1992) 1.
    • (1992) Mol. Simulations , vol.9 , pp. 1
    • Panagiotopoulos, A.Z.1
  • 11
    • 0009345024 scopus 로고
    • Gibbs Ensemble Techniques
    • Kluwer Academic Publishers
    • A.Z. Panagiotopoulos, Gibbs Ensemble Techniques, in NATO ASI Ser. C. 1995, Kluwer Academic Publishers.
    • (1995) NATO ASI Ser. C.
    • Panagiotopoulos, A.Z.1
  • 12
    • 0000059608 scopus 로고
    • Rotational insertion bias: A novel method for simulating dense phases of structured particles, with particular application to water
    • R.F. Cracknell, D. Nicholson, N.G. Parsonage, H. Evans, Rotational insertion bias: A novel method for simulating dense phases of structured particles, with particular application to water, Mol. Phys., 71 (1990) 931-943.
    • (1990) Mol. Phys. , vol.71 , pp. 931-943
    • Cracknell, R.F.1    Nicholson, D.2    Parsonage, N.G.3    Evans, H.4
  • 13
    • 36449000892 scopus 로고
    • Simulation of phase equilibria for chain molecules
    • M. Laso, J.J. dePablo and U.W. Suter, Simulation of phase equilibria for chain molecules, J. Chem. Phys., 97 (1992) 2817.
    • (1992) J. Chem. Phys. , vol.97 , pp. 2817
    • Laso, M.1    Depablo, J.J.2    Suter, U.W.3
  • 15
    • 0027664554 scopus 로고
    • Simulating the critical properties of complex fluids
    • J.I. Siepmann, S. Karaborni and B. Smit, Simulating the critical properties of complex fluids, Nature, 365 (1993) 330.
    • (1993) Nature , vol.365 , pp. 330
    • Siepmann, J.I.1    Karaborni, S.2    Smit, B.3
  • 17
    • 33751156557 scopus 로고
    • Vapor-liquid equilibrium and structure of methyl iodide liquid
    • F.F.M. Freitas, F.M.S.S. Fernandes and B.J.C. Cabral, Vapor-liquid equilibrium and structure of methyl iodide liquid, J. Phys. Chem., 99 (1995) 5180.
    • (1995) J. Phys. Chem. , vol.99 , pp. 5180
    • Freitas, F.F.M.1    Fernandes, F.M.S.S.2    Cabral, B.J.C.3
  • 18
    • 0024915631 scopus 로고
    • Phase Equilibria for Fluid Mixtures from Monte Carlo Simulation
    • J.J. dePablo and J.M. Prausnitz, Phase Equilibria for Fluid Mixtures From Monte Carlo Simulation, Fluid Phase Equil., 53 (1989) 177.
    • (1989) Fluid Phase Equil. , vol.53 , pp. 177
    • Depablo, J.J.1    Prausnitz, J.M.2
  • 19
    • 36549090996 scopus 로고
    • Molecular simulation of water along the liquid-vapor coexistence curve from 25°C to the critical point
    • J.J. dePablo, J.M. Prausnitz, H.J. Strauch, P.T. Cummings, Molecular simulation of water along the liquid-vapor coexistence curve from 25°C to the critical point, J. Chem. Phys., 93 (1990) 7355.
    • (1990) J. Chem. Phys. , vol.93 , pp. 7355
    • Depablo, J.J.1    Prausnitz, J.M.2    Strauch, H.J.3    Cummings, P.T.4
  • 20
    • 0026868730 scopus 로고
    • Vapor-liquid equilibria for polyatomic fluids from site-site computer simulations: Pure hydrocarbons and binary mixtures containing methane
    • J.J. dePablo, M. Bonnin and J.M. Prausnitz, Vapor-liquid equilibria for polyatomic fluids from site-site computer simulations: pure hydrocarbons and binary mixtures containing methane, Fluid Phase Equil., 73 (1992) 187.
    • (1992) Fluid Phase Equil. , vol.73 , pp. 187
    • Depablo, J.J.1    Bonnin, M.2    Prausnitz, J.M.3
  • 21
    • 0027539393 scopus 로고
    • Computer simulation of vapor-liquid equilibrium in mixed solvent electrolyte solutions
    • H.J. Strauch and P.T. Cummings, Computer simulation of vapor-liquid equilibrium in mixed solvent electrolyte solutions, Fluid Phase Equil., 83 (1993) 213.
    • (1993) Fluid Phase Equil. , vol.83 , pp. 213
    • Strauch, H.J.1    Cummings, P.T.2
  • 22
    • 0027628643 scopus 로고
    • Gibbs Ensemble Simulation of Mixed Solvent Electrolyte Solutions
    • H.J. Strauch and P.T. Cummings, Gibbs Ensemble Simulation of Mixed Solvent Electrolyte Solutions, Fluid Phase Equil., 86 (1993) 147.
    • (1993) Fluid Phase Equil. , vol.86 , pp. 147
    • Strauch, H.J.1    Cummings, P.T.2
  • 25
  • 26
    • 0042738021 scopus 로고
    • Vapor-liquid equilibrium data of ethanethiol and tetrahydrothiophene in propane
    • J.W. Goetzinger, D.W. Brinkman, B.E. Poling, M.L. Whisman, Vapor-liquid equilibrium data of ethanethiol and tetrahydrothiophene in propane., J. Chem. Eng. Data, 22 (1977) 396.
    • (1977) J. Chem. Eng. Data , vol.22 , pp. 396
    • Goetzinger, J.W.1    Brinkman, D.W.2    Poling, B.E.3    Whisman, M.L.4
  • 28
    • 0029219794 scopus 로고
    • Monte carlo study of the thermodynamics and structural properties of thiol-propane mixtures
    • E.P. Wallis, Monte carlo study of the thermodynamics and structural properties of thiol-propane mixtures, Fluid Phase Equil., 103 (1994) 97.
    • (1994) Fluid Phase Equil. , vol.103 , pp. 97
    • Wallis, E.P.1
  • 29
    • 0042236919 scopus 로고
    • Monte Carlo study of the thermodynamic and structural properties of 1-butanethiol + N-heptane mixtures
    • E.P. Wallis, Monte Carlo study of the thermodynamic and structural properties of 1-butanethiol + N-heptane mixtures, Mol. Simulation, 14 (1995) 177.
    • (1995) Mol. Simulation , vol.14 , pp. 177
    • Wallis, E.P.1
  • 30
    • 0018490952 scopus 로고
    • A new correlation for saturated densities of liquids and their mixtures
    • R.W. Hankinson and G.H. Thomson, A new correlation for saturated densities of liquids and their mixtures, Am. Inst. Chem. Eng. J., 25 (1979) 653.
    • (1979) Am. Inst. Chem. Eng. J. , vol.25 , pp. 653
    • Hankinson, R.W.1    Thomson, G.H.2
  • 31
    • 0020154251 scopus 로고
    • An improved correlation for densities of compressed liquids and liquid mixtures
    • G.H. Thomson, K.R. Brobst and R.W. Hankinson, An improved correlation for densities of compressed liquids and liquid mixtures, J. Am. Inst. Chem. Eng., 28 (1982) 671.
    • (1982) J. Am. Inst. Chem. Eng. , vol.28 , pp. 671
    • Thomson, G.H.1    Brobst, K.R.2    Hankinson, R.W.3
  • 34
    • 0001156309 scopus 로고
    • Intermolecular potential functions and monte carlo simulations for liquid sulfur compounds
    • W.L. Jorgensen, Intermolecular potential functions and monte carlo simulations for liquid sulfur compounds, J. Phys. Chem., 90 (1986) 6379.
    • (1986) J. Phys. Chem. , vol.90 , pp. 6379
    • Jorgensen, W.L.1
  • 35
    • 0021515659 scopus 로고
    • Optimized intermolecular potential functions for liquid hydrocarbons
    • W.L. Jorgensen, J.D. Madura and C.J. Swenson, Optimized intermolecular potential functions for liquid hydrocarbons, J. Am. Chem. Soc., 106 (1984) 6638.
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 6638
    • Jorgensen, W.L.1    Madura, J.D.2    Swenson, C.J.3
  • 36
    • 84913589567 scopus 로고
    • Accuracy of free energies of hydration for organic molecules from 6-31G-asterisk-derived partial charges
    • H.A. Carlson, T.B. Nguyen, M. Orozco, W.L. Jorgensen, Accuracy of free energies of hydration for organic molecules from 6-31G-asterisk-derived partial charges, J. Computat. Chem., 14 (1993) 1240-1249.
    • (1993) J. Computat. Chem. , vol.14 , pp. 1240-1249
    • Carlson, H.A.1    Nguyen, T.B.2    Orozco, M.3    Jorgensen, W.L.4
  • 42
    • 0020717997 scopus 로고
    • Solvation and conformation of methanol in water
    • W.L. Jorgensen and J.D. Madura, Solvation and conformation of methanol in water, J. Am. Chem. Soc., 105 (1983) 1407.
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 1407
    • Jorgensen, W.L.1    Madura, J.D.2
  • 43
    • 84906391926 scopus 로고
    • Temperature and size dependence for Monte Carlo simulations of TIP4P water
    • W.L. Jorgensen and J.D. Madura, Temperature and size dependence for Monte Carlo simulations of TIP4P water, Mol. Phys., 56 (1985) 1381.
    • (1985) Mol. Phys. , vol.56 , pp. 1381
    • Jorgensen, W.L.1    Madura, J.D.2
  • 45
    • 0001565026 scopus 로고
    • Density-scaling Monte-Carlo study of subcritical Lennard-Jonesium
    • J.P. Valleau, Density-scaling Monte-Carlo study of subcritical Lennard-Jonesium, J. Chem. Phys., 99 (1993) 4718.
    • (1993) J. Chem. Phys. , vol.99 , pp. 4718
    • Valleau, J.P.1
  • 46
    • 0000366719 scopus 로고
    • Critical-point and coexistence-curve properties of the Lennard-Jones fluid: A finite-size scaling study
    • N.B. Wilding, Critical-point and coexistence-curve properties of the Lennard-Jones fluid: A finite-size scaling study, Phys. Rev. E, 52 (1995) 602.
    • (1995) Phys. Rev. E , vol.52 , pp. 602
    • Wilding, N.B.1
  • 47
    • 84981454230 scopus 로고
    • A new method for generating volume changes in isobaric-isothermal Monte Carlo simulations of flexible molecules
    • F.A. Escobedo and J.J. Depablo, A new method for generating volume changes in isobaric-isothermal Monte Carlo simulations of flexible molecules, Macromolecular Theory and Simulations, 4 (1995) 691.
    • (1995) Macromolecular Theory and Simulations , vol.4 , pp. 691
    • Escobedo, F.A.1    Depablo, J.J.2
  • 48
    • 3943100396 scopus 로고    scopus 로고
    • Phase diagram of the two-dimensional Coulomb gas: A thermodynamic scaling Monte Carlo study
    • G. Orkoulas and A.Z. Panagiotopoulos, Phase diagram of the two-dimensional Coulomb gas: A thermodynamic scaling Monte Carlo study, J. Chem. Phys., 104 (1996) 7205.
    • (1996) J. Chem. Phys. , vol.104 , pp. 7205
    • Orkoulas, G.1    Panagiotopoulos, A.Z.2
  • 49
    • 84947378297 scopus 로고
    • Calculation of chemical potential in the Gibbs ensemble
    • B. Smit and D. Frenkel, Calculation of chemical potential in the Gibbs ensemble, Mol. Phys., 68 (1989) 951.
    • (1989) Mol. Phys. , vol.68 , pp. 951
    • Smit, B.1    Frenkel, D.2
  • 52
    • 85071405794 scopus 로고
    • Tables of Physical and Thermodynamic Properties of Pure Compounds
    • The Pennsylvania State University, University Park, Pennsylvania
    • R.P. Danner and T.E. Daubert (eds.), Tables of Physical and Thermodynamic Properties of Pure Compounds, AIChE Design Institute for Physical Property Research, Vol. Project 801, 1993, The Pennsylvania State University, University Park, Pennsylvania.
    • (1993) AIChE Design Institute for Physical Property Research , vol.PROJECT 801
    • Danner T.e Daubert, R.P.1
  • 53
    • 0000215819 scopus 로고
    • Comment on: Molecular simulation of water along the liquid-vapor coexistence curve from 25°C to the critical point
    • H.J. Strauch and P.T. Cummings, Comment on: Molecular simulation of water along the liquid-vapor coexistence curve from 25°C to the critical point, J. Chem. Phys., 96 (1992) 864.
    • (1992) J. Chem. Phys. , vol.96 , pp. 864
    • Strauch, H.J.1    Cummings, P.T.2
  • 54
    • 36549090996 scopus 로고
    • Molecular simulation of water along the liquid-vapor coexistence curve from 25°C to the critical point
    • J.J. de Pablo, J.M. Prausnitz, H.J. Strauch, P.T. Cummings, Molecular simulation of water along the liquid-vapor coexistence curve from 25°C to the critical point, J. Chem. Phys., 93 (1991) 7355.
    • (1991) J. Chem. Phys. , vol.93 , pp. 7355
    • De Pablo, J.J.1    Prausnitz, J.M.2    Strauch, H.J.3    Cummings, P.T.4
  • 55
    • 0026868730 scopus 로고
    • Vapor-liquid equilibria for polyatomic fluids form site-site computer simulations: Pure hydrocarbons and binary mixtures containing methane
    • J.J. de Pablo, M. Bonnin and J.M. Prausnitz, Vapor-liquid equilibria for polyatomic fluids form site-site computer simulations: pure hydrocarbons and binary mixtures containing methane, Fluid Phase Equil., 73 (1992) 187.
    • (1992) Fluid Phase Equil. , vol.73 , pp. 187
    • De Pablo, J.J.1    Bonnin, M.2    Prausnitz, J.M.3


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