Structure and Dynamics of Poly(Vinyl Alcohol) Hydrogel
Y. Tamai, H. Tanaka
Molecular Simulation, 21, 283-301 (1999)
Abstract
Molecular dynamics simulations
for models of poly(vinyl alcohol) hydrogels and pure water have been
carried out over a wide temperature range
including the glass transition temperature
to examine structure and dynamics of supercooled water in hydrogels.
The temperature dependences of thermodynamic properties
and rotational relaxation times at atmospheric pressure are investigated.
Those properties depend seriously on mobility of polymer chains
and network structures of hydrogen bonds.
It is found that polymer chains affect significantly the dynamic properties
and the fragile-strong character of water.
Structure and dynamics of water in PVA hydrogels are characterized
by two dynamical modes, the motion of main chains and that of side chains,
whose time scales are different from motion of water.
Copyright (c) 1999 Yoshinori Tamai