TY - JOUR
T1 - Molecular design of polymer membranes using molecular simulation technique
AU - Tamai, Y.
AU - Tanaka, H.
AU - Nakanishi, K.
N1 - Funding Information:
All calculations were performed on CRAY Y-MP2E at the Supercomputer Laboratory, Institute for Chemical Research, Kyoto University. The authors thank the laboratory for providing generous amounts of computer time. This work was supported in part by Tosoh corporation, Japan.
PY - 1995/3/1
Y1 - 1995/3/1
N2 - Diffusion processes of methane, water, and ethanol in poly(dimethylsiloxane) (PDMS) and polyethylene (PE) were investigated by molecular dynamics simulation. Pure liquid water and ethanol were also simulated. Simulations of 5 nanoseconds were performed for PDMS and PE with penetrant species, methane. The diffusion of methane in the polymer matrices exhibits anomalous (non-Einstein) behavior for time scales of 1 nanosecond. The excess chemical potentials of the penetrants in PDMS and the pure liquids were calculated by the Widom method. The excluded volume map sampling (EVMS) method and the continuum configurational bias (CCB) method were used to increase efficiency of sampling. Permeation rates, which were calculated from diffusion coefficients and solubilities, were in reasonable agreement with experiments.
AB - Diffusion processes of methane, water, and ethanol in poly(dimethylsiloxane) (PDMS) and polyethylene (PE) were investigated by molecular dynamics simulation. Pure liquid water and ethanol were also simulated. Simulations of 5 nanoseconds were performed for PDMS and PE with penetrant species, methane. The diffusion of methane in the polymer matrices exhibits anomalous (non-Einstein) behavior for time scales of 1 nanosecond. The excess chemical potentials of the penetrants in PDMS and the pure liquids were calculated by the Widom method. The excluded volume map sampling (EVMS) method and the continuum configurational bias (CCB) method were used to increase efficiency of sampling. Permeation rates, which were calculated from diffusion coefficients and solubilities, were in reasonable agreement with experiments.
KW - computer simulation
KW - liquid separation
KW - molecular dynamics
KW - polymers
KW - water
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U2 - 10.1016/0378-3812(94)02661-J
DO - 10.1016/0378-3812(94)02661-J
M3 - Article
AN - SCOPUS:0029256870
SN - 0378-3812
VL - 104
SP - 363
EP - 374
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
IS - C
ER -