Coarse-grained lanthanoid chloride aqueous solutions

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+Cl−and Dy3+Cl−. 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.
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Contributeur : Magali Duvail <>
Soumis le : jeudi 31 janvier 2019 - 18:08:40
Dernière modification le : mardi 26 novembre 2019 - 16:16:02



John Jairo Molina, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Coarse-grained lanthanoid chloride aqueous solutions. Journal of Molecular Liquids, Elsevier, 2010, 153 (2-3), pp.107-111. ⟨10.1016/j.molliq.2010.01.007⟩. ⟨hal-02002610⟩



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