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Chloride concentration and temperature effects on the hydration of Th(IV) ion: a molecular dynamics simulation

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
360
Identifiers
DOI: 10.1016/s0009-2614(02)00894-1

Abstract

Abstract Molecular dynamics simulations have been performed to investigate the structural and dynamical properties of the second hydration shell of Th4+ ion at various chloride concentrations and temperatures. When the concentration increases (ca. 5 M), the hydration of Th4+ ion involves the displacement of the water molecules by Cl− ligand and slightly decreases the total coordination number. The residence time of water molecules in the second hydration shell decreases as a function of increasing solution temperature.

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