Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics

Yoshinori Tamai, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

130 Citations (Scopus)

Abstract

Molecular dynamics simulations have been performed for hydrogel models of poly(vinyl alcohol) (PVA), poly(vinyl methyl ether) (PVME), and poly(N-isopropylacrylamide) (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 in 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.

Original languageEnglish
Pages (from-to)6761-6769
Number of pages9
JournalMacromolecules
Volume29
Issue number21
DOIs
Publication statusPublished - Oct 7 1996
Externally publishedYes

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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