Three-dimensional structure and hydrogen bonding of water in sub- and supercritical regions: a molecular simulation study

Chee Chin Liew, Hiroshi Inomata, Kunio Arai, Shozaburo Saito

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations of pure water in the sub- and supereritical regions were performed using a four-site flexible model (cm4P-mTR), which was recently proposed for study of water and aqueous solutions in liquid and critical region. MD simulation results show that this model is capable of reproducing the PVT behavior and self diffusion of water in the sub- and supercritical regions. An investigation of three-dimensional solution structure and hydrogen bonding (HB) of water via spatial distribution functions was performed. We found that besides water pairs in the linear hydrogen bonding (LHB), the HB network of water in supercritical region also consists of water pairs in the bifurcated hydrogen bonding (BHB) orientation.

Original languageEnglish
Pages (from-to)83-91
Number of pages9
JournalJournal of Supercritical Fluids
Volume13
Issue number1-3
DOIs
Publication statusPublished - 1998 Jun 15

Keywords

  • Hydrogen bonding
  • Molecular simulation
  • Supercritical water
  • Three-dimensional structure

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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