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Journal articles
Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics
Abstract : The hydration free energies, structures, and dynamics of open- and closed-shell trivalent lanthanide and actinide metal cations are studied using molecular dynamics simulations (MD) based on a polarizable force field. Parameters for the metal cations are derived from an ab initio bottom-up strategy. MD simulations of six cations solvated in bulk water are subsequently performed with the AMOEBA polarizable force field. The calculated first-and second shell hydration numbers,water residence times, and free energies of hydration are consistent with experimental/theoretical values leading to a predictive modeling of f-elements compounds.
https://hal.archives-ouvertes.fr/hal-01157657
Contributor : Serge Palacin <>
Submitted on : Thursday, May 28, 2015 - 12:43:45 PM
Last modification on : Thursday, May 28, 2020 - 10:56:02 AM
Contributor : Serge Palacin <>
Submitted on : Thursday, May 28, 2015 - 12:43:45 PM
Last modification on : Thursday, May 28, 2020 - 10:56:02 AM
