Comparison of interatomic potentials of water via structure factors reconstructed from simulated partial radial distribution functions: A reverse Monte Carlo based approach

Zsuzsanna Steinczinger, Pál Jóvári, L. Pusztai

Research output: Article

2 Citations (Scopus)

Abstract

Neutron- and x-ray weighted total structure factors of liquid water have been calculated on the basis of the intermolecular parts of partial radial distribution functions resulting from various computer simulations. The approach includes reverse Monte Carlo (RMC) modelling of these partials, using realistic flexible molecules, and the calculation of experimental diffraction data, including the intramolecular contributions, from the RMC particle configurations. The procedure has been applied to ten sets of intermolecular partial radial distribution functions obtained from various computer simulations, including one set from an ab initio molecular dynamics, of water. It is found that modern polarizable water potentials, such as SWM4-DP and BK3 are the most successful in reproducing measured diffraction data.

Original languageEnglish
Article number014001
JournalPhysica Scripta
Volume92
Issue number1
DOIs
Publication statusPublished - jan. 1 2017

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Mathematical Physics
  • Condensed Matter Physics
  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Comparison of interatomic potentials of water via structure factors reconstructed from simulated partial radial distribution functions: A reverse Monte Carlo based approach'. Together they form a unique fingerprint.

  • Cite this