Permeation of Small Penetrants in Hydrogels.
Y. Tamai, H. Tanaka
Fluid Phase Equilibria, submitted.
Abstract
Molecular dynamics (MD) simulations are performed
to investigate permeation processes of oxygen and nitrogen in PVA hydrogels.
Permeabilities of oxygen and nitrogen are calculated
from diffusion coefficients and solubilities,
which are obtained by molecular simulations.
Separation factors agree semiquantitatively with experiments.
Diffusion process of the gases is examined in connection
with the mobility of polymer chains and
with the reorganization of hydrogen-bond networks.
Copyright (c) 1997 Yoshinori Tamai