Molecular dynamics study of water in hydrogels

Yoshinori Tamai, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

32 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)359-374
Number of pages16
JournalMolecular Simulation
Volume16
Issue number4-6
DOIs
Publication statusPublished - Jan 1 1996
Externally publishedYes

Keywords

  • Hydrogel
  • Molecular dynamics
  • Polymer
  • Simulation
  • 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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