메뉴 건너뛰기




Volumn 38, Issue 10, 2012, Pages 838-849

Phase-dependent energy cross-parameters in a monatomic binary fluid system

Author keywords

Gibbs ensemble; Monte Carlo simulation; phase dependent; phase equilibrium

Indexed keywords

BINARY FLUID SYSTEM; CONSTANT PRESSURES; CRITICAL TEMPERATURES; CROSS-ENERGY; ENERGY PARAMETERS; ERROR SURFACE; FLUID-PHASE EQUILIBRIUM; GIBBS ENSEMBLE; GIBBS ENSEMBLE MONTE CARLO SIMULATIONS; LIQUID PHASE; LOWER BOUNDS; MONTE CARLO SIMULATION; PHASE DEPENDENT; SATISFACTORY PREDICTIONS; SIGN-ON; STATE POINTS; TEMPERATURE DEPENDENT; TWO-PHASE REGION; UPPER BOUND; VAPOUR-PHASE;

EID: 84865220796     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.659180     Document Type: Article
Times cited : (7)

References (36)
  • 1
    • 70449388649 scopus 로고    scopus 로고
    • Direct determination of phase coexistence properties of fuids by Monte Carlo simulation in a new ensemble
    • A.Z. Panagiotopoulos, Direct determination of phase coexistence properties of fuids by Monte Carlo simulation in a new ensemble, Mol. Phys. 100 (2002), pp. 237-246.
    • (2002) Mol. Phys. , vol.100 , pp. 237-246
    • Panagiotopoulos, A.Z.1
  • 3
    • 79551611475 scopus 로고
    • Gibbs-Duhem integration: A new method for direct evaluation of phase coexistence by molecular simulations
    • D.A. Kofke, Gibbs-Duhem integration: A new method for direct evaluation of phase coexistence by molecular simulations, Mol. Phys. 78 (1993), pp. 1331-1336.
    • (1993) Mol. Phys. , vol.78 , pp. 1331-1336
    • Kofke, D.A.1
  • 4
    • 36449000910 scopus 로고
    • Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line
    • D.A. Kofke, Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line, J. Chem. Phys. 98 (1993), pp. 4149-4163.
    • (1993) J. Chem. Phys. , vol.98 , pp. 4149-4163
    • Kofke, D.A.1
  • 5
    • 0037058465 scopus 로고    scopus 로고
    • Grand equilibrium: Vapour-liquid equilibria by a new molecular simulation method
    • DOI 10.1080/00268970210153772
    • J. Vrabec and H. Hasse, Grand Equilibrium: Vapour-liquid equilibria by a new molecular simulation method, Mol. Phys. 100 (2002), pp. 3375-3383. (Pubitemid 35446114)
    • (2002) Molecular Physics , vol.100 , Issue.21 , pp. 3375-3383
    • Vrabec, J.1    Hasse, H.2
  • 6
    • 0000378037 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes
    • B. Chen and I. Siepmann, Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes, J. Phys. Chem. B 103 (1999), pp. 5370-5379. (Pubitemid 129702812)
    • (1999) Journal of Physical Chemistry B , vol.103 , Issue.25 , pp. 5370-5379
    • Chen, B.1    Siepmann, J.I.2
  • 7
    • 0034710408 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes
    • C.D. Wick, M.G. Martin, and J.I. Siepmann, Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes, J. Phys. Chem. B 104 (2000), pp. 8008-8016.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 8008-8016
    • Wick, C.D.1    Martin, M.G.2    Siepmann, J.I.3
  • 8
    • 0037134595 scopus 로고    scopus 로고
    • Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols
    • B. Chen, J.J. Potoff, and J.I. Siepmann, Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols, J. Phys. Chem. B 105 (2001), pp. 3093-3104.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 3093-3104
    • Chen, B.1    Potoff, J.J.2    Siepmann, J.I.3
  • 9
    • 0000215819 scopus 로고
    • Comment on: Molecular simulation of water along the liquid-vapor coexistence curve from 258C to the critical point
    • H.J. Strauch and P.T. Cummings, Comment on: Molecular simulation of water along the liquid-vapor coexistence curve from 258C to the critical point, J. Chem. Phys. 96 (1992), pp. 864-865.
    • (1992) J. Chem. Phys. , vol.96 , pp. 864-865
    • Strauch, H.J.1    Cummings, P.T.2
  • 10
    • 0002775934 scopus 로고
    • Interaction models for water in relation to protein hydration
    • Intermolecular Forces, B. Pullmann, ed.
    • H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, and J. Hermans, Interaction models for water in relation to protein hydration, in Intermolecular Forces, B. Pullmann, ed., Reidel, Dordrecht, 1981, pp. 331-342.
    • (1981) Reidel, Dordrecht , pp. 331-342
    • Berendsen, H.J.C.1    Postma, J.P.M.2    Van Gunsteren, W.F.3    Hermans, J.4
  • 11
    • 36549090996 scopus 로고
    • Molecular simulation of water along the liquid-vapor coexistence curve from 258C to the critical point
    • J.J. de Pablo, J.M. Prausnitz, H.J. Strauch, and T. Cummings, Molecular simulation of water along the liquid-vapor coexistence curve from 258C to the critical point, J. Chem. Phys. 93 (1990), pp. 7355-7359.
    • (1990) J. Chem. Phys. , vol.93 , pp. 7355-7359
    • De Pablo, J.J.1    Prausnitz, J.M.2    Strauch, H.J.3    Cummings, T.4
  • 13
    • 0035918343 scopus 로고    scopus 로고
    • Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation
    • DOI 10.1080/00268970010020041
    • J. Delhommelle and P. Millié, Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation, Mol. Phys. 99 (2001), pp. 619-625. (Pubitemid 35227726)
    • (2001) Molecular Physics , vol.99 , Issue.8 , pp. 619-625
    • Delhommelle, J.1    Millie, P.2
  • 14
    • 0000740845 scopus 로고
    • Prediction of thermodynamic properties of fluid mixtures by molecular dynamics simulations: Methane-ethane
    • D. Möller, J. O ́ przynski, A. Müller, and J. Fischer, Prediction of thermodynamic properties of fluid mixtures by molecular dynamics simulations: Methane-ethane, Mol. Phys. 75 (1992), pp. 363-378.
    • (1992) Mol. Phys. , vol.75 , pp. 363-378
    • Möller, D.1    Przynski, J.O.2    Müller, A.3    Fischer, J.4
  • 15
    • 33747593756 scopus 로고    scopus 로고
    • A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate
    • H. Docherty, A. Galindo, C. Vega, and E. Sanz, A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate, J. Chem. Phys. 125 (2006), pp. 74510-74518.
    • (2006) J. Chem. Phys. , vol.125 , pp. 74510-74518
    • Docherty, H.1    Galindo, A.2    Vega, C.3    Sanz, E.4
  • 16
    • 14544308296 scopus 로고    scopus 로고
    • Pressure dependence of the vapor-liquidliquid phase behavior in ternary mixtures consisting of n-alkanes, nperfluoroalkanes, and carbon dioxide
    • L. Zhang and I. Siepmann, Pressure dependence of the vapor-liquidliquid phase behavior in ternary mixtures consisting of n-alkanes, nperfluoroalkanes, and carbon dioxide, J. Phys. Chem. B 109 (2005), pp. 2911-2919.
    • (2005) J. Phys. Chem. B , vol.109 , pp. 2911-2919
    • Zhang, L.1    Siepmann, I.2
  • 17
    • 38049008178 scopus 로고    scopus 로고
    • Atomistic simulation studies of polymers and water, in Applied Parallel Computing
    • B. Kågström, E. Elmroth, J. Dongarra, and J. Wasniewski, eds., Springer, Berlin/Heidelberg
    • E. Johansson and P. Ahlström, Atomistic simulation studies of polymers and water, in Applied Parallel Computing. State of the Art in Scientific Computing, B. Kågström, E. Elmroth, J. Dongarra, and J. Wasniewski, eds., Springer, Berlin/Heidelberg, 2007, pp. 59-65.
    • (2007) State of the Art in Scientific Computing , pp. 59-65
    • Johansson, E.1    Ahlström, P.2
  • 18
    • 34247624095 scopus 로고    scopus 로고
    • Unlike Lennard-Jones parameters for vapor-liquid equilibria
    • DOI 10.1016/j.molliq.2006.12.024, PII S0167732207000335
    • T. Schnabel, J. Vrabec, and H. Hasse, Unlike Lennard-Jones parameters for vapor-liquid equilibria, J. Mol. Liq. 135 (2007), pp. 170-178. (Pubitemid 46671648)
    • (2007) Journal of Molecular Liquids , vol.135 , Issue.1-3 , pp. 170-178
    • Schnabel, T.1    Vrabec, J.2    Hasse, H.3
  • 19
    • 18144407987 scopus 로고    scopus 로고
    • Molecular models of unlike interactions in fluid mixtures
    • DOI 10.1080/08927020412331332776
    • J. Vrabec, J. Stoll, and H. Hasse, Molecular models of unlike interactions in fluid mixtures, Mol. Sim. 31 (2005), pp. 215-221. (Pubitemid 40608867)
    • (2005) Molecular Simulation , vol.31 , Issue.4 , pp. 215-221
    • Vrabec, J.1    Stoll, J.2    Hasse, H.3
  • 20
    • 63749113042 scopus 로고    scopus 로고
    • Molecular models for 267 binary mixtures validated by vapor-liquid equilibria: A systematic approach
    • J. Vrabec, Y. Huang, and H. Hasse, Molecular models for 267 binary mixtures validated by vapor-liquid equilibria: A systematic approach, Fluid Phase Equil. 279 (2009), pp. 120-135.
    • (2009) Fluid Phase Equil. , vol.279 , pp. 120-135
    • Vrabec, J.1    Huang, Y.2    Hasse, H.3
  • 21
    • 57049099748 scopus 로고    scopus 로고
    • The effects of deviations from Lorentz-Berthelot rules on the properties of a simple mixture
    • D. Boda and D. Henderson, The effects of deviations from Lorentz-Berthelot rules on the properties of a simple mixture, Mol. Phys. 106 (2008), pp. 2367-2370.
    • (2008) Mol. Phys. , vol.106 , pp. 2367-2370
    • Boda, D.1    Henderson, D.2
  • 22
    • 59649112380 scopus 로고    scopus 로고
    • Non-Lorentz-Berthelot Lennard-Jones mixtures: A systematic study
    • M. Rouha and I. Nezbeda, Non-Lorentz-Berthelot Lennard-Jones mixtures: A systematic study, Fluid Phase Equil. 277 (2009), pp. 42-48.
    • (2009) Fluid Phase Equil. , vol.277 , pp. 42-48
    • Rouha, M.1    Nezbeda, I.2
  • 23
    • 49449089306 scopus 로고    scopus 로고
    • Intermolecular potentials
    • A.J. Stone, Intermolecular potentials, Science 321 (2008), pp. 787-789.
    • (2008) Science , vol.321 , pp. 787-789
    • Stone, A.J.1
  • 24
    • 0001061046 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes
    • M.G. Martin and I. Siepmann, Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes, J. Phys. Chem. B 102 (1998), pp. 2569-2577. (Pubitemid 128576584)
    • (1998) Journal of Physical Chemistry B , vol.102 , Issue.14 , pp. 2569-2577
    • Martin, M.G.1    Siepmann, J.I.2
  • 26
    • 34249968170 scopus 로고
    • Exact calculations of fluid-phase equilibria by Monte Carlo simulation in a new statistical ensemble
    • A.Z. Panagiotopoulos, Exact calculations of fluid-phase equilibria by Monte Carlo simulation in a new statistical ensemble, Int. J. Thermophys. 10 (1989), pp. 447-457.
    • (1989) Int. J. Thermophys. , vol.10 , pp. 447-457
    • Panagiotopoulos, A.Z.1
  • 33
    • 41149156289 scopus 로고    scopus 로고
    • Prediction of binary intermolecular potential parameters for use in modelling fluid mixtures
    • A.J. Haslam, A. Galindo, and G. Jackson, Prediction of binary intermolecular potential parameters for use in modelling fluid mixtures, Fluid Phase Equil. 266 (2008), pp. 105-128.
    • (2008) Fluid Phase Equil. , vol.266 , pp. 105-128
    • Haslam, A.J.1    Galindo, A.2    Jackson, G.3
  • 34
    • 0000679659 scopus 로고
    • Mobility of gaseous ions in weak electric fields
    • E.A. Mason and W. Schamp, Mobility of gaseous ions in weak electric fields, Ann. Phys. 4 (1958), pp. 233-270.
    • (1958) Ann. Phys. , vol.4 , pp. 233-270
    • Mason, E.A.1    Schamp, W.2
  • 35
    • 4344704254 scopus 로고
    • M-6-8 Potential function
    • M. Klein and H.J.M. Hanley, m-6-8 Potential function, J. Chem. Phys. 53 (1970), pp. 4722-4723.
    • (1970) J. Chem. Phys. , vol.53 , pp. 4722-4723
    • Klein, M.1    Hanley, H.J.M.2
  • 36
    • 0000497971 scopus 로고
    • Second virial coefficients of polar gases
    • W.N. Stockmayer, Second virial coefficients of polar gases, J. Chem. Phys. 9 (1941), pp. 398-402.
    • (1941) J. Chem. Phys. , vol.9 , pp. 398-402
    • Stockmayer, W.N.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.