메뉴 건너뛰기




Volumn 61, Issue 12, 2006, Pages 3974-3985

Molecular dynamics simulation of gas permeation phenomena in a microporous silica membrane

Author keywords

Adsorption; Dynamic simulation; Membranes; Porous media

Indexed keywords

ADSORPTION ISOTHERMS; COMPUTER SIMULATION; MECHANICAL PERMEABILITY; MICROPOROUS MATERIALS; MOLECULAR DYNAMICS; SILICA;

EID: 33748092534     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2006.01.037     Document Type: Article
Times cited : (13)

References (37)
  • 1
    • 33748097387 scopus 로고    scopus 로고
    • Allen, M.P., Tildesley, D.J., 1987. Computer Simulation of Liquids. Clarendon, Oxford, New York, pp. 180-181.
  • 2
    • 0035504336 scopus 로고    scopus 로고
    • A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials
    • Arya G., Maginn E.J., and Chang H.-C. A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials. Journal of Chemical Physics 115 (2001) 8112-8124
    • (2001) Journal of Chemical Physics , vol.115 , pp. 8112-8124
    • Arya, G.1    Maginn, E.J.2    Chang, H.-C.3
  • 3
    • 0035481343 scopus 로고    scopus 로고
    • Separation of inorganic/organic gas mixtures by porous silica membranes
    • Asaeda M., and Yamasaki S. Separation of inorganic/organic gas mixtures by porous silica membranes. Separation and Purification Technology 25 (2001) 151-159
    • (2001) Separation and Purification Technology , vol.25 , pp. 151-159
    • Asaeda, M.1    Yamasaki, S.2
  • 4
    • 33748124720 scopus 로고    scopus 로고
    • Atkins, P.W., 1990. Physical Chemistry. Oxford Press, Oxford, pp. 459-499.
  • 5
    • 84858558232 scopus 로고
    • Molecular dynamics with a variable number of molecules
    • Cagin T., and Pettitt B.M. Molecular dynamics with a variable number of molecules. Molecular Physics 72 (1991) 169-175
    • (1991) Molecular Physics , vol.72 , pp. 169-175
    • Cagin, T.1    Pettitt, B.M.2
  • 6
    • 0000641215 scopus 로고
    • Direct molecular dynamics simulation of flow down a chemical potential gradient in a slit-shaped micropore
    • Cracknell R.F., Nicholson D., and Quirke N. Direct molecular dynamics simulation of flow down a chemical potential gradient in a slit-shaped micropore. Physical Review Letters 74 (1995) 2463-2466
    • (1995) Physical Review Letters , vol.74 , pp. 2463-2466
    • Cracknell, R.F.1    Nicholson, D.2    Quirke, N.3
  • 8
    • 33646268111 scopus 로고
    • Empirical three-body potential for vitreous silica
    • Feuston B.P., and Garofalini S.H. Empirical three-body potential for vitreous silica. Journal of Chemical Physics 89 (1988) 5818-5824
    • (1988) Journal of Chemical Physics , vol.89 , pp. 5818-5824
    • Feuston, B.P.1    Garofalini, S.H.2
  • 9
    • 0142020877 scopus 로고    scopus 로고
    • Non-equilibrium molecular dynamics simulations of transport and separation of supercritical fluid mixtures in nanoporous membranes. I. Results for a single carbon nanopore
    • Firouzi M., Tsotsis T.T., and Sahimi M. Non-equilibrium molecular dynamics simulations of transport and separation of supercritical fluid mixtures in nanoporous membranes. I. Results for a single carbon nanopore. Journal of Chemical Physics 119 (2003) 6810-6822
    • (2003) Journal of Chemical Physics , vol.119 , pp. 6810-6822
    • Firouzi, M.1    Tsotsis, T.T.2    Sahimi, M.3
  • 10
    • 33748100142 scopus 로고    scopus 로고
    • Ford, D.M., Glandt, E.D., 1995. A molecular simulation approach to studying mass transfer across surface barrier. In: Access in Nanoporous Materials. Plenum Press, New York, p. 319.
  • 11
    • 84870726202 scopus 로고    scopus 로고
    • Frenkel, D., 1996. Understanding Molecular Simulation: From Algorithms to Applications. Academic Press, San Diego, pp. 113-121.
  • 12
    • 0031079541 scopus 로고    scopus 로고
    • Computer simulation studies on gas permeation through nanoporous carbon membranes by non-equilibrium molecular dynamics
    • Furukawa S., and Nitta T. Computer simulation studies on gas permeation through nanoporous carbon membranes by non-equilibrium molecular dynamics. Journal of Chemical Engineering of Japan 30 (1997) 116-122
    • (1997) Journal of Chemical Engineering of Japan , vol.30 , pp. 116-122
    • Furukawa, S.1    Nitta, T.2
  • 13
    • 0037196744 scopus 로고    scopus 로고
    • Non-equilibrium molecular dynamics simulation study of the behavior of hydrocarbon-isomers in silicalite
    • Furuwara S., McCabe C., Nitta T., and Cummings P.T. Non-equilibrium molecular dynamics simulation study of the behavior of hydrocarbon-isomers in silicalite. Fluid Phase Equilibria 194-197 (2002) 307-319
    • (2002) Fluid Phase Equilibria , vol.194-197 , pp. 307-319
    • Furuwara, S.1    McCabe, C.2    Nitta, T.3    Cummings, P.T.4
  • 14
    • 11744331198 scopus 로고
    • A molecular dynamics simulation of the vitreous silica surface
    • Garofalini S.H. A molecular dynamics simulation of the vitreous silica surface. Journal of Chemical Physics 78 (1983) 2069-2072
    • (1983) Journal of Chemical Physics , vol.78 , pp. 2069-2072
    • Garofalini, S.H.1
  • 15
    • 0000811986 scopus 로고
    • Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD)
    • Heffelfinger G.S., and van Swol F. Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD). Journal of Chemical Physics 100 (1994) 7548-7552
    • (1994) Journal of Chemical Physics , vol.100 , pp. 7548-7552
    • Heffelfinger, G.S.1    van Swol, F.2
  • 16
    • 0001538909 scopus 로고
    • Canonical dynamics: equilibrium phase-space distributions
    • Hoover W.G. Canonical dynamics: equilibrium phase-space distributions. Physical Review A 31 (1985) 1695-1697
    • (1985) Physical Review A , vol.31 , pp. 1695-1697
    • Hoover, W.G.1
  • 17
    • 0018302032 scopus 로고    scopus 로고
    • Iler, R.K., 1979. The Chemistry of Silica. Wiley, New York, pp. 633-637.
  • 18
    • 0346934913 scopus 로고    scopus 로고
    • Non-equilibrium molecular dynamics simulation of gas-mixture transport in carbon-nanopore membranes
    • Kaganov I.V., and Sheintuch M. Non-equilibrium molecular dynamics simulation of gas-mixture transport in carbon-nanopore membranes. Physical Review E 68 (2003) 046701
    • (2003) Physical Review E , vol.68 , pp. 046701
    • Kaganov, I.V.1    Sheintuch, M.2
  • 19
    • 0347937368 scopus 로고    scopus 로고
    • Computer simulation of diffusion within and through membranes using non-equilibrium molecular dynamics
    • MacElroy J.M.D. Computer simulation of diffusion within and through membranes using non-equilibrium molecular dynamics. Korean Journal of Chemical Engineering 17 (2000) 129-142
    • (2000) Korean Journal of Chemical Engineering , vol.17 , pp. 129-142
    • MacElroy, J.M.D.1
  • 21
    • 0018996413 scopus 로고
    • The short-range structure of alkali disilicate glasses by pulsed neutron total scattering
    • Misawa M., Price D.L., and Suzuki K. The short-range structure of alkali disilicate glasses by pulsed neutron total scattering. Journal of Non-crystalline solids 37 (1980) 85-97
    • (1980) Journal of Non-crystalline solids , vol.37 , pp. 85-97
    • Misawa, M.1    Price, D.L.2    Suzuki, K.3
  • 22
    • 0031249336 scopus 로고    scopus 로고
    • Permeability of Ar and He through an inorganic membrane: a molecular dynamics study
    • Mizukami K., Takaba H., Ito N., Kubo M., Fahmi A., and Miyamoto A. Permeability of Ar and He through an inorganic membrane: a molecular dynamics study. Applied Surface Science 119 (1997) 330-334
    • (1997) Applied Surface Science , vol.119 , pp. 330-334
    • Mizukami, K.1    Takaba, H.2    Ito, N.3    Kubo, M.4    Fahmi, A.5    Miyamoto, A.6
  • 24
    • 11844277643 scopus 로고    scopus 로고
    • 4 in model silica nanopores: molecular dynamics and quasichemical mean field theory
    • 4 in model silica nanopores: molecular dynamics and quasichemical mean field theory. Molecular Simulation 31 (2005) 57-66
    • (2005) Molecular Simulation , vol.31 , pp. 57-66
    • Papadopoulos, G.K.1
  • 25
    • 0344075999 scopus 로고    scopus 로고
    • Massively parallel molecular dynamics simulation of gas permeation across porous silica membranes
    • Pohl P.I., and Heffelfinger G.S. Massively parallel molecular dynamics simulation of gas permeation across porous silica membranes. Journal of Membrane Science 155 (1999) 1-7
    • (1999) Journal of Membrane Science , vol.155 , pp. 1-7
    • Pohl, P.I.1    Heffelfinger, G.S.2
  • 26
    • 0000238387 scopus 로고    scopus 로고
    • Molecular dynamics computer simulation of gas permeation in thin silicalite membranes
    • Pohl P.I., Heffelfinger G.S., and Smith D.M. Molecular dynamics computer simulation of gas permeation in thin silicalite membranes. Molecular Physics 89 (1996) 1725-1732
    • (1996) Molecular Physics , vol.89 , pp. 1725-1732
    • Pohl, P.I.1    Heffelfinger, G.S.2    Smith, D.M.3
  • 27
    • 33748104474 scopus 로고    scopus 로고
    • Reid, R.C., Prausnitz, J.M., Poling, B.E., 1987. The Properties of Gases and Liquids. Mc-Graw-Hill, New York, pp. 733-734.
  • 28
    • 0035892290 scopus 로고    scopus 로고
    • Experimental study of hydrogen, carbon dioxide and nitrogen permeation through a microporous silica membrane
    • Richard V., Favre E., Tondeur D., and Nijmeijer A. Experimental study of hydrogen, carbon dioxide and nitrogen permeation through a microporous silica membrane. Chemical Engineering Journal 84 (2001) 593-598
    • (2001) Chemical Engineering Journal , vol.84 , pp. 593-598
    • Richard, V.1    Favre, E.2    Tondeur, D.3    Nijmeijer, A.4
  • 31
    • 0032098454 scopus 로고    scopus 로고
    • Permeation dynamics of small molecules through silica membranes: molecular dynamics study
    • Takaba H., Mizukami K., Kubo M., Fahmi A., and Miyamoto A. Permeation dynamics of small molecules through silica membranes: molecular dynamics study. A.I.Ch.E. Journal 44 (1998) 1335-1343
    • (1998) A.I.Ch.E. Journal , vol.44 , pp. 1335-1343
    • Takaba, H.1    Mizukami, K.2    Kubo, M.3    Fahmi, A.4    Miyamoto, A.5
  • 33
    • 3743068676 scopus 로고
    • First-principles interatomic potential of silica applied to molecular dynamics
    • Tsuneyuki S., Tukada M., Aoki H., and Matsui Y. First-principles interatomic potential of silica applied to molecular dynamics. Physical Review Letter 61 (1988) 869-872
    • (1988) Physical Review Letter , vol.61 , pp. 869-872
    • Tsuneyuki, S.1    Tukada, M.2    Aoki, H.3    Matsui, Y.4
  • 34
    • 0001623907 scopus 로고
    • A new algorithm for molecular dynamics simulations in the grand canonical ensemble
    • Vega L.F., Shing K.S., and Rull L.F. A new algorithm for molecular dynamics simulations in the grand canonical ensemble. Molecular Physics 82 (1994) 439-454
    • (1994) Molecular Physics , vol.82 , pp. 439-454
    • Vega, L.F.1    Shing, K.S.2    Rull, L.F.3
  • 35
    • 33845554689 scopus 로고
    • Potential distribution theory and the statistical mechanics of fluids
    • Widom B. Potential distribution theory and the statistical mechanics of fluids. Journal of Physical Chemistry A 86 (1982) 869-872
    • (1982) Journal of Physical Chemistry A , vol.86 , pp. 869-872
    • Widom, B.1
  • 36
    • 44049119684 scopus 로고
    • Diffusion mechanism of hydrocarbons in zeolites-I. Theory
    • Xiao J., and Wei J. Diffusion mechanism of hydrocarbons in zeolites-I. Theory. Chemical Engineering Science 47 (1992) 1123-1141
    • (1992) Chemical Engineering Science , vol.47 , pp. 1123-1141
    • Xiao, J.1    Wei, J.2
  • 37
    • 0035481358 scopus 로고    scopus 로고
    • Molecular dynamics studies on gas permeation properties through microporous silica membranes
    • Yoshioka T., Tsuru T., and Asaeda M. Molecular dynamics studies on gas permeation properties through microporous silica membranes. Separation and Purification Technology 25 (2001) 441-449
    • (2001) Separation and Purification Technology , vol.25 , pp. 441-449
    • Yoshioka, T.1    Tsuru, T.2    Asaeda, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.