Molecular Dynamics Study of Water in Hydrogels.
Y. Tamai, H. Tanaka, K. Nakanishi
Molecular Simulation, 16, 359-374 (1996)
Abstract
Molecular dynamics simulations are performed
for aqueous solutions of polymers:
Poly(vinyl alcohol) (PVA), Poly(vinyl methylether) (PVME),
and Poly(N-isopropyl acrylamide) (PNiPAM).
The distributions and dynamics of hydrogen-bonds,
the translational diffusion of water, and
the orientational relaxation of water
are analyzed to investigate the properties of water
which is highly influenced by the surrounding polymer chains.
The water molecules around the polymer chains are
highly hindered by the chains.
Copyright (c) 1997 Yoshinori Tamai