Acidity of uranyl(VI) hydrate studied with first-principles molecular dynamics simulations

被引：31

作者：

Buehl, Michael ^{[1
]}

Kabrede, Hendrik ^{[1
]}

机构：

[1] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany

来源：

CHEMPHYSCHEM | 2006年 / 7卷 / 11期

关键词：

actinides; density functional calculations; hydrolysis; molecular dynamics; solvent effects;

D O I：

10.1002/cphc.200600347

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Towards the virtual actinide lab: The experimental free energy for proton transfer from uranyl(VI) hydrate (see figure) to the solvent, water, is reproduced reasonably well with constrained Car-Parrinello molecular dynamics (CPMD) simulations and thermodynamic integration. Such simulations prove to be a valuable tool to study the aqueous chemistry of uranyl complexes. (Figure Presented). © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2290 / 2293

页数：4

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