Molecular dynamics study of polymer-water interaction in hydrogels. 1. Hydrogen-bond structure

Yoshinori Tamai, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

185 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 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.

Original languageEnglish
Pages (from-to)6750-6760
Number of pages11
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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