Molecular Dynamics Study of Polymer-Water Interaction in Hydrogels.
1. Hydrogen-bond Structure.
Y. Tamai, H. Tanaka, K. Nakanishi
Macromolecules, 29, 6750-6760 (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 spatial distributions and stability of hydrogen-bonds
in the vicinity of polymer segments
are analyzed to investigate the properties of water
which is highly cooperative with the surrounding polymer chains.
Water-water hydrogen-bonds are enhanced
around hydrophobic groups especially for PVME and PNiPAM
by the hydrophobic hydration.
Hydrogen-bonds are also stabilized
around hydrophilic groups for PVME and PNiPAM.
The stabilization is accounted for
by a severe constraint of the mutual orientation
between water and polar group.
Copyright (c) 1997 Yoshinori Tamai