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Computing Ion Solvation Free Energies Using the Dipolar Poisson Model

Abstract : A new continuum model is presented for computing the solvation free energies of cations in water. It combines in a single formalism based on statistical thermodynamics the Poisson model for electrostatics with the Langevin dipole model to account for nonuniform water dipole distribution around the ions. An excellent match between experimental and computed solvation free energies is obtained for 10 monovalent and divalent ions.
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https://hal-pasteur.archives-ouvertes.fr/pasteur-02174754
Contributor : Marie de Tarragon <>
Submitted on : Friday, July 5, 2019 - 12:04:05 PM
Last modification on : Monday, February 10, 2020 - 6:13:42 PM

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Patrice Koehl, Henri Orland, Marc Delarue. Computing Ion Solvation Free Energies Using the Dipolar Poisson Model. Journal of Physical Chemistry B, American Chemical Society, 2009, 113 (17), pp.5694-5697. ⟨10.1021/jp9010907⟩. ⟨pasteur-02174754⟩

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