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Modeling ionic liquids of the 1-alky 1-3-methylimidazolium family using an all-atom force field

  • Instituto Superior Técnico
  • Clermont-Auvergne University
  • Laboratoire de Thermodynamique des Solutions et des Polymères

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16 Citations (Scopus)

Résumé

A new force field for the molecular modeling of ionic liquids of the dialkylimidazolium cation family based on the OPLS-AA/AMBER framework is presented and discussed. Ab initio calculations were performed to obtain several terms in the force field not yet defined in the literature. These include torsion energy profiles and distributions of atomic charges that blend smoothly with the OPLS-AA specification for alkyl chains. Validation was carried out comparing simulated and experimental data on fourteen different salts, comprising three types of anion and five lengths of alkyl chain, both in the crystalline and liquid phases. The present model can be regarded as a step towards a general force field for ionic liquids of the imidazolium cation family that was built in a systematic way, is easily integrated with OPLS-AA/AMBER and is transferable between different combinations of cation-anion.

langue originaleAnglais
titreIonic Liquids IIIA
Sous-titreFundamentals, Progress, Challenges and Opportunities - Properties and Structure
rédacteurs en chefRobin Rogers, Kenneth Seddon
Pages134-149
Nombre de pages16
étatPublié - 1 déc. 2005
Modification externeOui

Série de publications

NomACS Symposium Series
Volume901
ISSN (imprimé)0097-6156

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