A first-principles molecular dynamics study of calcium in water

Felice C Lightstone, Eric Schwegler, Markus Allesch, François Gygi, Giulia Galli

Research output: Contribution to journalArticlepeer-review

76 Scopus citations

Abstract

(Graph Presented) Ion-water interactions: The divalent calcium ion in water has been studied by Car-Parrinello molecular dynamics simulations. The solvation shell is found to be rather flexible compared to other divalent cations and allows for coordination numbers that range from six to eight water molecules (see water tilt angle distribution P in the figure).

Original languageEnglish (US)
Pages (from-to)1745-1749
Number of pages5
JournalChemPhysChem
Volume6
Issue number9
DOIs
StatePublished - Sep 5 2005
Externally publishedYes

Keywords

  • Ab initio calculations
  • Calcium
  • Cations
  • Molecular dynamics
  • Solvent effects

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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