Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential

Ildikó Pethes, L. Pusztai

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Reverse Monte Carlo (RMC) modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, extended simple point charge (SPC/E), has been performed. The strictly rigid geometry of SPC/E water molecules had to be loosened somewhat, in order to be able to produce a good fit to both sets of experimental data. In the final particle configurations, regularly shaped water molecules and straight hydrogen bonding angles were found to be consistent with diffraction results. It has been demonstrated that the explicit use of interatomic potentials in RMC has a role to play in future structural modeling of water and aqueous solutions.

Original languageEnglish
Article number064506
JournalJournal of Chemical Physics
Volume146
Issue number6
DOIs
Publication statusPublished - Feb 14 2017

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Water
Liquids
liquids
water
Molecules
diffraction
molecules
Hydrogen bonds
Neutrons
Diffraction
aqueous solutions
neutrons
X ray diffraction
Geometry
hydrogen
geometry
configurations
x rays

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential. / Pethes, Ildikó; Pusztai, L.

In: Journal of Chemical Physics, Vol. 146, No. 6, 064506, 14.02.2017.

Research output: Contribution to journalArticle

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