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

Journal of Molecular Liquids 210 (2015) 257 –263 Contents lists available at ScienceDirect Journal of Molecular Liquids journal homepage: www. elsevier. com/ locate/molliq Probing the structural features of the 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquid series using Molecular Dynamics simulations Karina Shimizu ⁎, José N. Canongia Lopes Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, 1049 001 Lisboa, Portugal a r t i c l e i n f o a b s t r a c t Available online 21 April 2015 A series of Molecular Dynamics simulations are used to probe the structural features of the 1-alkyl-3- methylimidazolium hexafluorophosphate ionic liquid family [C C im][PF ] (n = 3, 6, 9, 12). The structural anal- n 1 6 Keywords: ysis results — structure factor functions, pair radial distribution functions, and aggregate analyses — are compared Ionic liquids with previous results obtained for the well-known [C C im][NTf ] series. Equimolar mixtures of n 1 2 Molecular Dynamics ([C C im][PF ] + [C C im][PF ]) with m/n = 3/9, 3/12, 6/9 and 6/12 are also studied and their structure is inves- m 1 6 n 1 6 Structure analyses