Molecular Dynamics Study of Polymer-Water Interaction in Hydrogels.
2. Hydrogen-bond Dynamics.
Y. Tamai, H. Tanaka, K. Nakanishi
Macromolecules, 29, 6761-6769 (1996)
Abstract
Molecular dynamics simulations have been performed
for hydrogel models of
Poly(vinyl alcohol) (PVA),
Poly(vinyl methylether) (PVME), and
Poly(N-isopropyl acrylamide) (PNiPAM).
The dynamics of hydrogen-bonds and
the translational and rotational motions of water molecules
in the vicinity of the polymer segments
are analyzed to investigate the properties of water molecules
which are highly cooperative with the surrounding polymer chains.
The characters of the hydrophilic groups which are reflected
on the lifetime of hydrogen-bonds, the spectral density, etc. are examined.
The mobility of water molecules
is significantly lowered around polymer chains
for both translational and rotational motions.
This is partly because of
the hydrogen-bonds between water and polymers around the hydrophilic groups
and partly because of
the structuralization of water around the hydrophobic groups.
Copyright (c) 1997 Yoshinori Tamai