Reverse Monte Carlo simulation of liquid water

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Reverse Monte Carlo simulation of liquid water has been carried out on the basis of partial pair correlation functions determined by Soper and Phillips. The configurations obtained from this simulation were analyzed in detail. The results were compared with those obtained from molecular dynamics (MD) simulation in order to interpret the differences between the experimental and the MD partial pair correlation function sets. By evaluating the experimental data we found a more distorted geometry of the hydrogen bonds, and also that a significant fraction of the nearest-neighbour molecules distributes randomly rather than tetrahedrally around a central water molecule.

Original languageEnglish
Pages (from-to)183-187
Number of pages5
JournalChemical Physics Letters
Volume221
Issue number1-2
DOIs
Publication statusPublished - Apr 15 1994

Fingerprint

Molecular dynamics
Molecules
Water
Liquids
liquids
water
molecular dynamics
Hydrogen bonds
simulation
Geometry
molecules
Computer simulation
hydrogen bonds
geometry
configurations
Monte Carlo simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Reverse Monte Carlo simulation of liquid water. / Jedlovszky, P.; Bakó, I.; Pálinkás, G.

In: Chemical Physics Letters, Vol. 221, No. 1-2, 15.04.1994, p. 183-187.

Research output: Contribution to journalArticle

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