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Insights into Uranyl Chemistry from Molecular Dynamics Simulations
Author(s) -
Bühl Michael,
Wipff Georges
Publication year - 2011
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.201100458
Subject(s) - uranyl , chemistry , molecular dynamics , solvation , ionic liquid , aqueous solution , context (archaeology) , computational chemistry , supercritical fluid , coordination complex , ionic bonding , chemical physics , ion , inorganic chemistry , organic chemistry , metal , paleontology , biology , catalysis
First‐principles and purely classical molecular dynamics (MD) simulations for complexes of the uranyl ion (UO 2 2+ ) are reviewed. Validation of Car–Parrinello MD simulations for small uranyl complexes in aqueous solution is discussed. Special attention is called to the mechanism of ligand‐exchange reactions at the uranyl centre and to effects of solvation and hydration on coordination and structural properties. Large‐scale classical MD simulations are surveyed in the context of liquid–liquid extraction, with uranyl complexes ranging from simple hydrates to calixarenes, and nonaqueous phases from simple organic solvents and supercritical CO 2 to ionic liquids.