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Acidity of Uranyl(VI) Hydrate Studied with First‐Principles Molecular Dynamics Simulations
Author(s) -
Bühl Michael,
Kabrede Hendrik
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600347
Subject(s) - uranyl , molecular dynamics , hydrate , chemistry , chemical physics , computational chemistry , inorganic chemistry , organic chemistry , ion
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.