MD study of structure and dynamic properties of the 1-n-alkyl-3-methylimidazolium tris(perfluoroalkyl)trifluorophosphate ionic liquids

K Gholizadeh and S Yeganegi and AA Rostami, JOURNAL OF MOLECULAR LIQUIDS, 244, 77-84 (2017).

DOI: 10.1016/j.molliq.2017.08.107

In this study, we applied classical molecular dynamics (MD) simulations to understand the structure, dynamics and transport properties of the room-temperature 1-alkyl-3-methylimidazolium family with tris(perfluoroalkyl)trifluorophosphate ionic liquids, abbreviated as C(n)mimeFAP. Calculated densities of ionic liquids agree well with experimental data. Local structures were characterized by studying the center-of-mass (COM) and partial site-site RDFs, combined distribution functions (CDFs) and dihedral angles distribution of n-alkyl side chains in the imidazolium cations. The hydrogen bonding between Fluor atoms of anions and hydrogen atoms of imidazolium ring of cations were studied by contour maps of CDFs. Also, dynamical properties of these ILs such as mean-square displacement (MSDs) for center-of-mass of ions, ionic diffusion coefficients and the cationic transference numbers are calculated by simulation in the NVT ensemble. Results show that the length of alkyl-side chain of cation is the major factor to affect these properties. (C) 2017 Elsevier B.V. All rights reserved.

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