Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements

Robert Vacha, T. Megyes, I. Bakó, L. Pusztai, Pavel Jungwirth

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Results from molecular dynamics simulations of aqueous hydroxide of varying concentrations have been compared with experimental structural data. First, the polarizable POL3 model was verified against neutron scattering using a reverse Monte Carlo fitting procedure. It was found to be competitive with other simple water models and well suited for combining with hydroxide ions. Second, a set of four polarizable models of OH- were developed by fitting against accurate ab initio calculations for small hydroxide-water clusters. All of these models were found to provide similar results that robustly agree with structural data from X-ray scattering. The present force field thus represents a significant improvement over previously tested nonpolarizable potentials. Although it cannot in principle capture proton hopping and can only approximately describe the charge delocalization within the immediate solvent shell around OH-, it provides structural data that are almost entirely consistent with data obtained from scattering experiments.

Original languageEnglish
Pages (from-to)4022-4027
Number of pages6
JournalJournal of Physical Chemistry A
Volume113
Issue number16
DOIs
Publication statusPublished - Apr 23 2009

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Sodium Hydroxide
sodium hydroxides
Benchmarking
Molecular dynamics
Diffraction
molecular dynamics
hydroxides
Computer simulation
diffraction
simulation
scattering
Water
water
field theory (physics)
Neutron scattering
neutron scattering
X ray scattering
Protons
protons
hydroxide ion

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements. / Vacha, Robert; Megyes, T.; Bakó, I.; Pusztai, L.; Jungwirth, Pavel.

In: Journal of Physical Chemistry A, Vol. 113, No. 16, 23.04.2009, p. 4022-4027.

Research output: Contribution to journalArticle

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