A First-Principles Molecular Dynamics Study of Calcium in Water

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 wat...

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Veröffentlicht in:	Chemphyschem 2005-09, Vol.6 (9), p.1745-1749
Hauptverfasser:	Lightstone, Felice C., Schwegler, Eric, Allesch, Markus, Gygi, François, Galli, Giulia
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations calcium Calcium - chemistry cations Chemistry Computer Simulation Exact sciences and technology General and physical chemistry molecular dynamics Solutions Solvation. Solvent properties solvent effects Thermodynamics Water - chemistry
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Beschreibung
Zusammenfassung:	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).
ISSN:	1439-4235 1439-7641
DOI:	10.1002/cphc.200500053