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Article Dans Une Revue Journal of Molecular Liquids Année : 2010

Coarse-grained lanthanoid chloride aqueous solutions


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.

Dates et versions

hal-02002610 , version 1 (31-01-2019)



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