Comparison of interaction potentials of liquid water with respect to their consistency with neutron diffraction data of pure heavy water

L. Pusztai, Orest Pizio, Stefan Sokolowski

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

A number of interaction potential models for liquid water are scrutinized from the point of view of their compatibility with results of neutron diffraction experiments on pure heavy water. For the quantitative assessment a protocol developed recently [L. Pusztai, Chem. Phys. Lett. 457, 96 (2008)] using the reverse Monte Carlo method has been applied. The approach combines the experimental total scattering structure factor (tssf) and partial radial distribution functions (prdfs) from molecular dynamics simulations in a single structural model (particle configuration). Goodness-of-fit values to the three (O-O, O-H, and H-H) simulated prdfs and to the experimental tssf provided an unbiased measure characterizing the level of consistency between various interaction potentials and diffraction experiments. Out of the sets of prdfs investigated here, corresponding to SPCE, BJH, ST2, POL3, TIP4P, TIP4P-2005, TTMF3, and ENCS interaction potentials, the ones from the TIP4P-2005 potential proved to be the most consistent with the experimental neutron-weighted tssf of heavy water. More importantly, it is shown that none of the above interaction potentials are seriously inconsistent with the measured structure factor at ambient conditions.

Original languageEnglish
Article number184103
JournalThe Journal of Chemical Physics
Volume129
Issue number18
DOIs
Publication statusPublished - 2008

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Deuterium Oxide
heavy water
Neutron diffraction
Distribution functions
neutron diffraction
Scattering
radial distribution
Water
Liquids
liquids
water
distribution functions
interactions
scattering
Molecular dynamics
Neutrons
Monte Carlo methods
Diffraction
goodness of fit
Experiments

ASJC Scopus subject areas

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

Cite this

Comparison of interaction potentials of liquid water with respect to their consistency with neutron diffraction data of pure heavy water. / Pusztai, L.; Pizio, Orest; Sokolowski, Stefan.

In: The Journal of Chemical Physics, Vol. 129, No. 18, 184103, 2008.

Research output: Contribution to journalArticle

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