Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions

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• 作者：José ; N. Canongia Lopes ; Agí ; lio A. H. P&aacute ; dua ; Karina Shimizu
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：April 24, 2008
• 年：2008
• 卷：112
• 期：16
• 页码：5039 - 5046
• 全文大小：88K
• 年卷期：v.112,no.16(April 24, 2008)
• ISSN：1520-5207

文摘

This is the fourth article of a series that describes the parametrization of a force field for the molecularsimulation of common ionic liquids within the framework of statistical mechanics. The force field was developedin the spirit of the OPLS-AA model and is thus oriented toward the calculation of equilibrium thermodynamicand structural properties in the condensed (liquid) phase. The ions modeled in the present paper are cationsof the 1,2,3-trialkylimidazolium and alkoxycarbonyl imidazolium families and alkylsulfate and alkylsulfonateanions. As in previous publications, the force field is built in a stepwise manner that allows, for example, theconstruction of models for an entire family of cations or anions, with alkyl side chains of different length.Because of the transferability of the present force field, the ions studied here can be combined with thosereported in our three previous publications to create a large variety of ionic liquids that can be studied bymolecular simulation. The extension of the force field was validated by comparison of simulation resultswith the corresponding crystal structure and liquid density experimental data.