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Your search keyword '"Soudan, J.M."' showing total 2 results
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2 results on '"Soudan, J.M."'

1. Molecular dynamics study of the hydration of Lanthanum(III) and Europium(III) including many-body effects

Author

Clavaguera, C., Pollet, R., Soudan, J.M., Brenner, V., and Dognon, J.P.

Subjects
Europium -- Chemical properties, Europium -- Optical properties, Lanthanum -- Chemical properties, Lanthanum -- Optical properties, Molecular dynamics -- Research, Chemicals, plastics and rubber industries
Abstract

The first molecular dynamics simulation including many-body effects that account for the experimental results from a structural and dynamic point of view is presented. It is shown that molecular dynamics simulations with an accurate polarizable force field and a cluster approach would be a valuable alternative without losing information in the description of the microscopic system.

Published
2005

2. Theoretical investigation of small Alkali cation-molecule clusters: A model potential approach

Author

Cezard, C., Bouvier, B., Brenner, V., Defranceschi, M., Millie, Ph., Dognon, J.P., and Soudan, J.M.

Subjects
Ligands -- Research, Ligands -- Electric properties, Alkali metals -- Research, Alkali metals -- Chemical properties, Alkali metals -- Electric properties, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

The building of a model potential, including polarization energy as an n-body term, for the interaction between alkali cations [from Na(super +) to Cs(super +)] and three different solvent molecules (water, methanol and DME), is discussed. A precision comparable to that of ab initio results can be obtained by taking into account the anisotropy of the electric dipole polarizability tensor for the solvent.

Published
2004

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