Choice of the center of water molecules in calculations of partial molar volume of single ions immersed in water: A molecular simulation study

Yuichi Kawabata, Ryo Akiyama

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In the Kirkwood-Buff theory, the center of each solvent molecule can be arbitrarily chosen. However, this arbitrariness is not obvious in the calculation of the Kirkwood-Buff integral for a single ion. Actually, the Kirkwood-Buff integral depends on the choice of the center of a solvent molecule, if each solvent molecule has a dipole moment and the solute has a net charge. A few examples based on molecular dynamics simulations are shown. A surrogate definition for the center of a water molecule is also shown. A good agreement between the calculated and experimental values of partial molar volumes for single ions is observed.

Original languageEnglish
Pages (from-to)67-71
Number of pages5
JournalJournal of Molecular Liquids
Volume200
Issue numberPA
DOIs
Publication statusPublished - Dec 2014

All Science Journal Classification (ASJC) codes

  • 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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