Effect of replacing [NTf2] by [PF6] anion on the [BMIm][NTf2] ionic liquid confined by gold |
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| Authors: | Daniel JVA dos Santos |
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| Institution: | REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal |
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| Abstract: | The effect of replacing bis(trifluoromethylsulphonyl)imide (NTf2]) by hexafluorophosphate (PF6]) in room temperature ionic liquid (IL) 1-butyl-3-methylimidazolium bis(trifluoromethylsulphonyl)imide (BMIm]NTf2]) confined between two gold interfaces is herein reported through molecular dynamics simulations using all-atom non-polarisable force-fields. Five systems were studied ranging from pure BMIm]NTf2] to pure BMIm]PF6], with PF6] molar fractions of 0, 0.125, 0.25, 0.375 and 0.5. Special attention was drawn to investigate the impact of the PF6] anion on the IL, in particular on the first layers of the liquid in close contact with the solid gold surface. |
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| Keywords: | ionic liquids [BMIm] [NTf2] [PF6] molecular dynamics double salt gold interface |
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