Temperature dependence of hydrated La³⁺ properties in liquid water, a molecular dynamics simulations study

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• 作者：Magali Duvail ; Riccardo Spezia ; Thierry Cartailler ; Pierre Vitorge
• 关键词：Cosmic-ray proton ; Cosmic-ray helium ; Atmospheric proton ; Solar modulation ; Superconducting spectrometer
• 刊名：Chemical Physics Letters
• 出版年：2007
• 出版时间：5 November 2007
• 年：2007
• 卷：448
• 期：1-3
• 页码：41-45
• 全文大小：270 K

文摘

La³⁺ hydration was studied in the 277–623 K temperature range by molecular dynamics simulations using explicit polarization. Although temperature has virtually no effect on the first hydration shell structural properties, dynamical properties are temperature dependent. Equilibrium constants are deduced from the population ratios. The reactions are enthalpy driven, and decreases with i. All these results are consistent with a quite rigid first hydration shell.