Structure and Dynamics of Poly(Vinyl Alcohol) Hydrogel

Yoshinori Tamai, Hideki Tanaka

Research output: Contribution to journalConference article

9 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)283-301
Number of pages19
JournalMolecular Simulation
Volume21
Issue number5-6
DOIs
Publication statusPublished - Jan 1 1999
EventProceedings of the 1997 11th Symposium on Molecular Simulation of Japan - Kurashiki, Japan
Duration: Dec 11 1997Dec 13 1997

Keywords

  • Hydrogen bond networks
  • Poly(vinyl alcohol) hydrogels
  • Supercooled water

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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