-
1
-
-
30244572317
-
Molecular dynamics simulation of realistic systems
-
Peter, T. C. Molecular Dynamics Simulation of Realistic Systems. Fluid Phase Equilib. 1996, 116, 237-248.
-
(1996)
Fluid Phase Equilib.
, vol.116
, pp. 237-248
-
-
Peter, T.C.1
-
3
-
-
0037206208
-
Diffusion of gases in PEEKs membranes: Molecular dynamics simulations
-
Tocci, E.; Bellacchio, E.; Russo, N.; Diroli, E. Diffusion of gases in PEEKs membranes: molecular dynamics simulations. J. Membr. Sci. 2002, 206, 389-398.
-
(2002)
J. Membr. Sci.
, vol.206
, pp. 389-398
-
-
Tocci, E.1
Bellacchio, E.2
Russo, N.3
Diroli, E.4
-
4
-
-
0033653424
-
Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials
-
Hofmann, D.; Fritz, L.; Ulbrich, J.; Schepers, C.; Bohning, M. Detailed-atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials. Macromol. Theory Simul. 2000, 9, 293-327.
-
(2000)
Macromol. Theory Simul.
, vol.9
, pp. 293-327
-
-
Hofmann, D.1
Fritz, L.2
Ulbrich, J.3
Schepers, C.4
Bohning, M.5
-
5
-
-
0037911305
-
Molecular simulations of small gas diffusion and solubility in copolymers of styrene
-
Kucukpinar, E.; Doruker, P. Molecular simulations of small gas diffusion and solubility in copolymers of styrene. Polymer 2003, 44, 3607-3620.
-
(2003)
Polymer
, vol.44
, pp. 3607-3620
-
-
Kucukpinar, E.1
Doruker, P.2
-
6
-
-
36448998703
-
Diffusion of penetrants in amorphous polymers: A molecular dynamics study
-
Müller-Plathe, F. Diffusion of penetrants in amorphous polymers: A molecular dynamics study. J. Chem. Phys. 1991, 94, 3192-3199.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 3192-3199
-
-
Müller-Plathe, F.1
-
7
-
-
0000812760
-
Molecular dynamics simulation of gas transport in amorphous polypropylene
-
Müller-Plathe, F. Molecular dynamics simulation of gas transport in amorphous polypropylene. J. Chem. Phys. 1992, 96, 3200-3205.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 3200-3205
-
-
Müller-Plathe, F.1
-
8
-
-
0033154091
-
Simulations of penetrant diffusion in amorphous polypropylene: Diffusion mechanisms and simulation size effects
-
Cuthbert, T. A.; Wagner, N. J.; Paulaitis, M. E.; Murgia, G. M. D Simulations of Penetrant Diffusion in Amorphous Polypropylene: Diffusion Mechanisms and Simulation Size Effects. Macromolecules 1999, 32, 5017-5028.
-
(1999)
Macromolecules
, vol.32
, pp. 5017-5028
-
-
Cuthbert, T.A.1
Wagner, N.J.2
Paulaitis, M.E.3
Murgia, G.M.D.4
-
9
-
-
0026258212
-
Molecular packing and diffusion in polyisobutylene
-
Boyd, R. H.; Pant, P. V. K. Molecular packing and diffusion in polyisobutylene. Macromolecules 1991, 24, 6325-6331.
-
(1991)
Macromolecules
, vol.24
, pp. 6325-6331
-
-
Boyd, R.H.1
Pant, P.V.K.2
-
10
-
-
0026955164
-
Diffusion coefficients of penetrant gases in polyisobutylene can be calculated correctly by molecular-dynamics simulations
-
Müller-Plathe, F.; Rogers, S. C.; van Gunsteren, W. F. Diffusion coefficients of penetrant gases in polyisobutylene can be calculated correctly by molecular-dynamics simulations. Macormolecules 1992, 25, 6722-6724.
-
(1992)
Macormolecules
, vol.25
, pp. 6722-6724
-
-
Müller-Plathe, F.1
Rogers, S.C.2
Van Gunsteren, W.F.3
-
11
-
-
0028484251
-
Molecular simulation of permeation of small penetrants through membranes. 1. Diffusion coefficients
-
Tamai, Y.; Tanaka, H.; Nakanishi, K. Molecular Simulation of Permeation of Small Penetrants through Membranes. 1. Diffusion Coefficients. Macromolecules 1994, 27, 4498-4508.
-
(1994)
Macromolecules
, vol.27
, pp. 4498-4508
-
-
Tamai, Y.1
Tanaka, H.2
Nakanishi, K.3
-
12
-
-
0000812758
-
Molecular dynamics simulation of the transport of small molecules across a polymer membrane
-
Sok, R. M.; Berendsen, H. J. C.; van Gunsteren, W. F. Molecular dynamics simulation of the transport of small molecules across a polymer membrane. J. Chem. Phys. 1992, 96, 4699-4704.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 4699-4704
-
-
Sok, R.M.1
Berendsen, H.J.C.2
Van Gunsteren, W.F.3
-
13
-
-
0032136806
-
Diffusion of gases in silicone polymers: Molecular dynamics simulations
-
Charati, S. G.; Stern, S. A. Diffusion of gases in silicone polymers: Molecular dynamics simulations. Macromolecules 1998, 31, 5529-5535.
-
(1998)
Macromolecules
, vol.31
, pp. 5529-5535
-
-
Charati, S.G.1
Stern, S.A.2
-
14
-
-
0029273916
-
Small penetrant diffusion in polybutadiene: A molecular dynamics simulation study
-
Gee, R. H.; Boyd, R. H. Small penetrant diffusion in polybutadiene: a molecular dynamics simulation study. Polymer 1995, 36, 1435-1440.
-
(1995)
Polymer
, vol.36
, pp. 1435-1440
-
-
Gee, R.H.1
Boyd, R.H.2
-
15
-
-
0029705931
-
Molecular packing and small-penetrant diffusion in polystyrene: A molecular dynamics simulation study
-
Han, J.; Boyd, R. H. Molecular packing and small-penetrant diffusion in polystyrene: a molecular dynamics simulation study. Polymer 1996, 37, 1797-1804.
-
(1996)
Polymer
, vol.37
, pp. 1797-1804
-
-
Han, J.1
Boyd, R.H.2
-
16
-
-
0030267177
-
Molecular modelling simulation of gas transport in amorphous polyimide and poly(amide imide) membrane materials
-
Hofmann, D.; Ulbrich, J.; Fritsch, D.; Paul, D. Molecular modelling simulation of gas transport in amorphous polyimide and poly(amide imide) membrane materials. Polymer 1996, 37, 4773-4785.
-
(1996)
Polymer
, vol.37
, pp. 4773-4785
-
-
Hofmann, D.1
Ulbrich, J.2
Fritsch, D.3
Paul, D.4
-
17
-
-
0028787731
-
Atomistic modeling of the diffusion of small penetrant molecules in the bulk amorphous polyimide of 3,3',4,4'benzophenonetetracarboxylic dianhydride and 2,2-dimethyl-1,3-(4-aminophenoxy)propane
-
Zhang, R.; Mattice, W. L. Atomistic modeling of the diffusion of small penetrant molecules in the bulk amorphous polyimide of 3,3',4,4'benzophenonetetracarboxylic dianhydride and 2,2-dimethyl-1,3-(4-aminophenoxy)propane. J. Membr. Sci. 1995, 108, 15-23.
-
(1995)
J. Membr. Sci.
, vol.108
, pp. 15-23
-
-
Zhang, R.1
Mattice, W.L.2
-
18
-
-
0037520356
-
Diffusion of water in swollen poly(vinyl alcohol) membranes studied by molecular dynamics simulation
-
Müller-Plathe, F. Diffusion of water in swollen poly(vinyl alcohol) membranes studied by molecular dynamics simulation. J. Membr. Sci. 1998, 141, 147-154.
-
(1998)
J. Membr. Sci.
, vol.141
, pp. 147-154
-
-
Müller-Plathe, F.1
-
19
-
-
0031996318
-
Permeation of small penetrants in hydrogels
-
Tamai, Y.; Tanaka, H. Permeation of small penetrants in hydrogels. Fluid Phase Equilib. 1998, 144, 441-448.
-
(1998)
Fluid Phase Equilib.
, vol.144
, pp. 441-448
-
-
Tamai, Y.1
Tanaka, H.2
-
21
-
-
0032517316
-
Molecular simulation of gas permeability: Poly(2,6-dimethyl-l, 4-phenylene oxide)
-
Fried, J. R.; Sadat-Akhavi, M.; Mark, J. E. Molecular simulation of gas permeability: poly(2,6-dimethyl-l,4-phenylene oxide). J. Membr. Sci. 1998, 149, 115-126.
-
(1998)
J. Membr. Sci.
, vol.149
, pp. 115-126
-
-
Fried, J.R.1
Sadat-Akhavi, M.2
Mark, J.E.3
-
22
-
-
0033947042
-
The atomistic simulation of the gas permeability of poly(organophosphazenes). Part 1. Poly(dibutoxyphosphazenes)
-
Fried, J. R.; Ren, P. The atomistic simulation of the gas permeability of poly(organophosphazenes). Part 1. Poly(dibutoxyphosphazenes). Comput. Theor. Polym. Sci. 2000, 10, 447-463.
-
(2000)
Comput. Theor. Polym. Sci.
, vol.10
, pp. 447-463
-
-
Fried, J.R.1
Ren, P.2
-
23
-
-
0031996512
-
Molecular simulation of gas transport in poly[1-(trimethylsilyl)-1-propyne]
-
Fried, J. R.; Goyal, D. K. Molecular Simulation of Gas Transport in Poly[1-(trimethylsilyl)-1-propyne]. J. Polym. Sci.: Part B: Polym. Phys. 1998, 36, 519-536.
-
(1998)
J. Polym. Sci.: Part B: Polym. Phys.
, vol.36
, pp. 519-536
-
-
Fried, J.R.1
Goyal, D.K.2
-
24
-
-
0029657195
-
Gas permeation properties of organosilicon-containing polystyrenes
-
Nagasaki, Y.; Hashimot, Y.; Kato, M.; Kimijima, T. Gas permeation properties of organosilicon-containing polystyrenes. J. Membr. Sci. 1996, 110, 91-97.
-
(1996)
J. Membr. Sci.
, vol.110
, pp. 91-97
-
-
Nagasaki, Y.1
Hashimot, Y.2
Kato, M.3
Kimijima, T.4
-
26
-
-
0000821714
-
Detailed molecular structure of a vinyl polymer glass
-
Theodorou, D. N.; Suter, U. W. Detailed molecular structure of a vinyl polymer glass. Macromolecule 1985, 18, 1467-1478.
-
(1985)
Macromolecule
, vol.18
, pp. 1467-1478
-
-
Theodorou, D.N.1
Suter, U.W.2
-
27
-
-
0012731790
-
Atomistic modeling of mechanical properties of polymeric glasses
-
Theodorou, D. N.; Suter, U. W. Atomistic modeling of mechanical properties of polymeric glasses. Macromolecule 1986, 19, 139-154.
-
(1986)
Macromolecule
, vol.19
, pp. 139-154
-
-
Theodorou, D.N.1
Suter, U.W.2
-
28
-
-
36749107785
-
Molecular dynamics simulations at constant pressure and/or temperature
-
Andersen, H. C. Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 1980, 72, 2384-2393.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 2384-2393
-
-
Andersen, H.C.1
-
29
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postama, J. P. M.; Van Gunsteren, W. F.; DiNola, A. ; Haak J. R. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 1984, 81, 3684-3690.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postama, J.P.M.2
Van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
-
30
-
-
84985516486
-
Permeation of polymers-a computational approach
-
Müller-Plathe, F. Permeation of polymers-a computational approach. Acta Polym. 1994, 45, 259-2932.
-
(1994)
Acta Polym.
, vol.45
, pp. 259-2932
-
-
Müller-Plathe, F.1
-
31
-
-
5744249209
-
Equation of state calculations by fast computing machines
-
Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. Equation of State Calculations by Fast Computing Machines. J. Chem. Phys. 1953, 21, 1087-109.
-
(1953)
J. Chem. Phys.
, vol.21
, pp. 1087-1109
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
32
-
-
33646123321
-
MD and MC Simulation analyses on the effect of solvent types on accessible free volume and gas Sorption in PMMA membranes
-
Tung, K. L.; Lu, K. T.; Ruaan, R. C.; Lai, J. Y. MD and MC Simulation analyses on the effect of solvent types on accessible free volume and gas Sorption in PMMA membranes. Desalination 2006, 192, 391-400.
-
(2006)
Desalination
, vol.192
, pp. 391-400
-
-
Tung, K.L.1
Lu, K.T.2
Ruaan, R.C.3
Lai, J.Y.4
-
33
-
-
0033774604
-
A molecular simulation study on gas diffusion in a dense poly(ether-ether-ketone) membrane
-
Tocci, E.; Hofmann, D.; Paul, D.; Russo, N.; Diroli, E. A molecular simulation study on gas diffusion in a dense poly(ether-ether-ketone) membrane. Polymer 2001, 42, 521-533.
-
(2001)
Polymer
, vol.42
, pp. 521-533
-
-
Tocci, E.1
Hofmann, D.2
Paul, D.3
Russo, N.4
Diroli, E.5
-
36
-
-
0026339977
-
Studies in gas permeability and membrane gas separation in the Soviet Union
-
Yu, P.; Yampol'akii, Y. P.; Volkov, V. V. Studies in gas permeability and membrane gas separation in the Soviet Union. J. Membr. Sci. 1991, 64, 191-228.
-
(1991)
J. Membr. Sci.
, vol.64
, pp. 191-228
-
-
Yu, P.1
Yampol'akii, Y.P.2
Volkov, V.V.3
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