Molecular Design of Polymer Membranes using Molecular Simulation Technique.
Y. Tamai, H. Tanaka, K. Nakanishi
Fluid Phase Equilibria, 104, 363-374 (1995).
Abstract
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.
[Reprint]
Copyright (c) 1997 Yoshinori Tamai