-
1
-
-
33748097387
-
-
Allen, M.P., Tildesley, D.J., 1987. Computer Simulation of Liquids. Clarendon, Oxford, New York, pp. 180-181.
-
-
-
-
2
-
-
0035504336
-
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
-
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
-
-
Atkins, P.W., 1990. Physical Chemistry. Oxford Press, Oxford, pp. 459-499.
-
-
-
-
5
-
-
84858558232
-
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
-
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
-
9
-
-
0142020877
-
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
-
-
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
-
-
Frenkel, D., 1996. Understanding Molecular Simulation: From Algorithms to Applications. Academic Press, San Diego, pp. 113-121.
-
-
-
-
12
-
-
0031079541
-
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
-
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
-
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
-
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
-
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
-
-
Iler, R.K., 1979. The Chemistry of Silica. Wiley, New York, pp. 633-637.
-
-
-
-
18
-
-
0346934913
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
-
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
-
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
-
30
-
-
0342378207
-
Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane
-
Takaba H., Koshita R., Mizukami K., Oumi Y., Ito N., Kubo M., Fahmi A., and Miyamoto A. Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane. Journal of Membrane Science 134 (1997) 127-139
-
(1997)
Journal of Membrane Science
, vol.134
, pp. 127-139
-
-
Takaba, H.1
Koshita, R.2
Mizukami, K.3
Oumi, Y.4
Ito, N.5
Kubo, M.6
Fahmi, A.7
Miyamoto, A.8
-
31
-
-
0032098454
-
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
-
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
-
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
-
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
-
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
-
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
|