Molecular dynamics simulation of the ionic liquid 1-n-butyl 3- methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]

Zhao, Wei and Eslami, Hossein and Leite Cavalcanti, Welchy and Müller- Plathe, Florian (2008) Molecular dynamics simulation of the ionic liquid 1-n-butyl 3- methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

Recently, numerous studies have been performed to obtain fundamental understanding of the unique charachteristics of ionic liquids composed of different cations and anions. In spite of this, microscopic understanding about the ionic state and ion dynamics, which directly influences the physicochemical properties of ionic liquids, are still scarce. In the case of [bmim][Tf2N], studied in this work, to the best of our knowledge, only one molecular dynamics study by Sieffert and Wipff [1] was found in the literature which was based on the [bmim] model developed by Andrade et al. [2] and a [Tf2N] model developed by Lopes et al. [3]. In this work we tried to do molecular dynamics simulations by using the [bmim] and [Tf2N] models developed by Lopes et al. [3]. However, a severe problem with these models is in the description of dynamic behavior. In the present work, we propose a refined model based on the model of [bmim][Tf2N] developed by Lopes et al [3]. This model includes three types of modifications based on the original model: (i) an effective dielectric constant εeff is introduced to reduce the electrostatic interactions; (ii) Smaller radii of hydrogen atoms on the imidazolium ring of [bmim] are chosen in order to strengthen the ability of these hydrogen atoms to form hydrogen bonds with anions in general; (iii) Lennard-Jones parameters of the outer atoms, fluorine and oxygen atoms of [Tf2N], are optimized to reproduce various experimental properties.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Molecular dynamics simulation of the ionic liquid 1-n-butyl 3- methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:53
Last Modified: 17 Jun 2019 05:53
URI: http://repository.uma.ac.ir/id/eprint/6839

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