System size and trajectory length dependence of the static structure factor and the diffusion coefficient as calculated from molecular dynamics simulations: The case of SPC/E water

Orsolya Gereben, László Pusztai

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The effect of the applied trajectory length on the convergence of the self-diffusion coefficient was examined for the SPC/E water model in the NVT ensemble with different system sizes at 293 K. Temperature dependence and isotope effects, via using D2O instead of H2O, were also investigated. A simulation for the polarizable SWM4-DP model was also carried out to compare the effect of different potential models. Radial distribution functions and the neutron weighted structure factor were also calculated; they were found to be insensitive to changing the system size in the range of 216 to 16,000 molecules. On the other hand, the diffusion coefficient is rather sensitive to the applied trajectory length, system size and the method of calculation. The diffusion coefficient is therefore not appropriate for assessing, and distinguishing between, potential models of water, whereas the structure factor could serve as a more stable measure.

Original languageEnglish
Pages (from-to)36-40
Number of pages5
JournalJournal of Molecular Liquids
Volume161
Issue number1
DOIs
Publication statusPublished - Jun 1 2011

Keywords

  • Liquid water
  • Molecular dynamics simulation
  • Self diffusion constant

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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