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: Contribution to journalArticle

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

Fingerprint

Interatomic Potential
Radial Distribution Function
Structure Factor
radial distribution
Reverse
distribution functions
Water
Partial
Diffraction
Computer Simulation
computerized simulation
water
Water Potential
Neutron
diffraction
Molecular Dynamics
Molecules
Liquid
molecular dynamics
neutrons

Keywords

  • diffraction
  • interatomic potentials
  • liquid water
  • Reverse Monte Carlo
  • structure factor

ASJC Scopus subject areas

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

Cite this

Comparison of interatomic potentials of water via structure factors reconstructed from simulated partial radial distribution functions : A reverse Monte Carlo based approach. / Steinczinger, Zsuzsanna; Jóvári, Pál; Pusztai, L.

In: Physica Scripta, Vol. 92, No. 1, 014001, 01.01.2017.

Research output: Contribution to journalArticle

@article{e4e19527a55c4f90a0b543ec57a47287,
title = "Comparison of interatomic potentials of water via structure factors reconstructed from simulated partial radial distribution functions: A reverse Monte Carlo based approach",
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.",
keywords = "diffraction, interatomic potentials, liquid water, Reverse Monte Carlo, structure factor",
author = "Zsuzsanna Steinczinger and P{\'a}l J{\'o}v{\'a}ri and L. Pusztai",
year = "2017",
month = "1",
day = "1",
doi = "10.1088/0031-8949/92/1/014001",
language = "English",
volume = "92",
journal = "Physica Scripta",
issn = "0031-8949",
publisher = "IOP Publishing Ltd.",
number = "1",

}

TY - JOUR

T1 - Comparison of interatomic potentials of water via structure factors reconstructed from simulated partial radial distribution functions

T2 - A reverse Monte Carlo based approach

AU - Steinczinger, Zsuzsanna

AU - Jóvári, Pál

AU - Pusztai, L.

PY - 2017/1/1

Y1 - 2017/1/1

N2 - 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.

AB - 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.

KW - diffraction

KW - interatomic potentials

KW - liquid water

KW - Reverse Monte Carlo

KW - structure factor

UR - http://www.scopus.com/inward/record.url?scp=85007235941&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85007235941&partnerID=8YFLogxK

U2 - 10.1088/0031-8949/92/1/014001

DO - 10.1088/0031-8949/92/1/014001

M3 - Article

VL - 92

JO - Physica Scripta

JF - Physica Scripta

SN - 0031-8949

IS - 1

M1 - 014001

ER -