Molecular force field for ionic liquids V: hydroxyethylimidazolium, dimethoxy-2-methylimidazolium, and fluoroalkylimidazolium cations and bis(Fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate anions

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Abstract

In this article, the fifth of a series that describes the parametrization of a force field for the molecular simulation of ionic liquids within the framework of statistical mechanics, we have modeled cations belonging to the hydroxyethylimidazolium, dimethoxy-2-methylimidazolium, and fluoroalkylimidazolium families and anions of the bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate families. The development of the force field, created in the spirit of the OPLS-AA model ill a stepwise manner and oriented toward the calculation Of equilibrium thermodynamic and structural properties in the liquid and crystalline phases, is discussed ill detail. Because of the transferability of the present force field, the ions Studied here call be combined with those reported in our four previous publications to create a large variety of ionic liquids that call be studied by molecular simulation. The present extension of the force field was validated by comparison of simulation results with experimental crystal structure and liquid density data.
Original languageUnknown
Pages (from-to)3592-3600
JournalJournal Of Physical Chemistry B
Volume114
Issue number10
DOIs
Publication statusPublished - 1 Jan 2010

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