Permeation of small penetrants in hydrogels

Yoshinori Tamai, Hideki Tanaka

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations are performed to investigate permeation processes of oxygen and nitrogen in PVA hydrogels. Permeabilities of oxygen and nitrogen are calculated from diffusion coefficients and solubilities, which are obtained by molecular simulations. Separation factors agree semiquantitatively with experiments. Diffusion process of the gases is examined in connection with the mobility of polymer chains and with the reorganization of hydrogen-bond networks.

Original languageEnglish
Pages (from-to)441-448
Number of pages8
JournalFluid Phase Equilibria
Volume144
Issue number1-2
Publication statusPublished - 1998
Externally publishedYes

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Keywords

  • Computer simulation
  • Gas separation
  • Hydrogel
  • Molecular dynamics
  • MTMS '97
  • Polymer
  • Water

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

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