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Elsevier, Journal of Molecular Liquids, (210), p. 257-263, 2015

DOI: 10.1016/j.molliq.2015.04.014

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Probing the structural features of the 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquid series using Molecular Dynamics simulations

Journal article published in 2015 by Karina Shimizu ORCID, José N. Canongia Lopes ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

A series of Molecular Dynamics simulations are used to probe the structural features of the 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquid family [CnC1im][PF6] (n = 3, 6, 9, 12). The structural analysis results — structure factor functions, pair radial distribution functions, and aggregate analyses — are compared with previous results obtained for the well-known [CnC1im][NTf2] series. Equimolar mixtures of ([CmC1im][PF6] + [CnC1im][PF6]) with m/n = 3/9, 3/12, 6/9 and 6/12 are also studied and their structure is investigated using the same analysis techniques.