Effects of polymer chains on structure and dynamics of supercooled water in poly(vinyl alcohol)

Yoshinori Tamai, Hideki Tanaka

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Molecular-dynamics simulations for poly(vinyl alcohol) hydrogels have been carried out in a wide temperature range 150-400 K to examine effects of polymer chains on structure and dynamics of supercooled water in hydrogels. A fragile-strong character of water under perturbations of polymer chains is examined. Polymer chains affect the fragile-strong character of water, which is manifested in temperature dependences of potential energy, translational diffusion coefficient, and orientational relaxation time. Water coexisting with polymer has a rather stronger character in the strong-fragile classification than that in pure water. Structure and dynamics of water in hydrogels are significantly altered by the slow dynamics of polymer chains, as well as the structure and dynamics of hydrogen-bond networks.

Original languageEnglish
Pages (from-to)5647-5654
Number of pages8
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume59
Issue number5 B
Publication statusPublished - 1999

Fingerprint

Alcohol
alcohols
Polymers
Hydrogel
Water
polymers
water
Hydrogen Bonds
Temperature Dependence
Relaxation Time
Diffusion Coefficient
Molecular Dynamics Simulation
diffusion coefficient
relaxation time
potential energy
hydrogen bonds
molecular dynamics
Perturbation
perturbation
temperature dependence

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Condensed Matter Physics
  • Statistical and Nonlinear Physics
  • Mathematical Physics

Cite this

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AB - Molecular-dynamics simulations for poly(vinyl alcohol) hydrogels have been carried out in a wide temperature range 150-400 K to examine effects of polymer chains on structure and dynamics of supercooled water in hydrogels. A fragile-strong character of water under perturbations of polymer chains is examined. Polymer chains affect the fragile-strong character of water, which is manifested in temperature dependences of potential energy, translational diffusion coefficient, and orientational relaxation time. Water coexisting with polymer has a rather stronger character in the strong-fragile classification than that in pure water. Structure and dynamics of water in hydrogels are significantly altered by the slow dynamics of polymer chains, as well as the structure and dynamics of hydrogen-bond networks.

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