Molecular Dynamics Study on Hydrogen Bond in Water (1st Report. Dependence of number and lifetime on temperature and density)

Taku Ohara, Toshio Aihara

Research output: Contribution to journalArticlepeer-review

Abstract

A molecular dynamics study has been performed for water over wide ranges of temperature and density. The Carravetta-Clementi intermolecular potential model was applied for a system of 256 molecules. The liquid-vapor coexistence, near-critical and supercritical regions, and the region of compressed liquid having high density were extensively studied. The behavior of hydrogen bonds is analyzed in the present report. The number of bonds per molecule, their lifetime, and temperature-and density-dependences are presented in detail.

Original languageEnglish
Pages (from-to)592-598
Number of pages7
JournalTransactions of the Japan Society of Mechanical Engineers Series B
Volume61
Issue number582
DOIs
Publication statusPublished - 1995
Externally publishedYes

Keywords

  • Hydrogen Bonds
  • Molecular Dynamics
  • Water

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanical Engineering

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