Article Dans Une Revue Journal of Physical Chemistry A Année : 2014

Distributed Polarizability Models for Imidazolium-Based Ionic Liquids

Claude Millot
  • Fonction : Auteur
Alain Chaumont
Etienne Engler
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  • PersonId : 1082732
Georges Wipff
  • Fonction : Auteur
  • PersonId : 831375
  • IdRef : 060790970

Résumé

Quantum chemical calculations are used to derive distributed polarizability models sufficiently accurate and compact to be used in classical Molecular Dynamics simulations of imidazolium-based room temperature ionic liquids. Two distributed polarizability models are fitted to reproduce the induction energy of three imidazolium cations (1,3-dimethyl-, 1-ethyl-3-methyl- and 1-butyl-3-methylimidazolium) and four anions (tetrafluoroborate, hexafluorophosphate, nitrate and thiocyanate anion) polarized by a point charge located successively on a grid of surrounding points. The first model includes charge-flow polarizabilities between first-neighbor atoms and isotropic dipolar polarizability on all atoms (except H), while the second model includes anisotropic dipolar polarizabilities on all atoms (except H). For the imidazolium cations, particular attention is given to the transferability of the distributed polarizability sets. The molecular polarizability and its anisotropy rebuilt by the distributed models are found to be in good agreement with the exact ab initio values for the three cations and twenty three additional conformers of 1-ethyl-3-methyl-, 1-butyl-3-methyl-, 1-pentyl-3-methyl-, and 1-hexyl-3-methylimidazolium cations.

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Dates et versions

hal-04577075 , version 1 (15-05-2024)

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Claude Millot, Alain Chaumont, Etienne Engler, Georges Wipff. Distributed Polarizability Models for Imidazolium-Based Ionic Liquids. Journal of Physical Chemistry A, 2014, 118 (38), pp.8842-8851. ⟨10.1021/jp505539y⟩. ⟨hal-04577075⟩
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