Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5412959 | Journal of Molecular Liquids | 2010 | 5 Pages |
Abstract
An inversion procedure to derive coarse-grained ion-ion interaction potentials for lanthanoid chloride solutions is performed. Explicit-solvent molecular dynamics simulations are carried out for two binary salts in aqueous solution, Nd3+Clâand Dy3+Clâ. The radial distribution functions obtained from simulations are then used to define effective short-range pair potentials. These potentials define an implicit solvent model, corresponding to the original (full atom) system, which represents the ions as charged solvated particles moving in a dielectric medium. Within this new representation, it is possible to obtain accurate estimates for structural and thermodynamic properties that compare favorably to available experimental data.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
John Jairo Molina, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche,