Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/326068
Type: Artigo
Title: Comparing Two Tetraalkylammonium Ionic Liquids. I. Liquid Phase Structure
Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure
Author: Lima, T. A.
Paschoal, V. H.
Faria, L. F. O.
Ribeiro, M. C. C.
Giles, C.
Abstract: X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl) imide, [N-1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl) imide, [N-1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N-1444][NTf2] is shifted to longer distances in comparison to [N-1444][NTf2] , but the peak characteristic of short-range correlations is shifted in [N-1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N-1114](+) and [N-1114](+) proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N-1114](+) as to [N-1114](+) because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N-1114](+) cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N-1444][NTf2] , whereas polar and non-polar structure factors are essentially the same in [N-1444][NTf2] . Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids. Published by AIP Publishing.
X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl) imide, [N-1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl) imide, [N-1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N-1444][NTf2] is shifted to longer distances in comparison to [N-1444][NTf2] , but the peak characteristic of short-range correlations is shifted in [N-1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N-1114](+) and [N-1114](+) proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N-1114](+) as to [N-1114](+) because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N-1114](+) cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N-1444][NTf2] , whereas polar and non-polar structure factors are essentially the same in [N-1444][NTf2] . Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.
Subject: Líquidos iônicos, Vidros metálicos, Dinâmica molecular
Country: Estados Unidos
Editor: AIP Publishing
Citation: Journal Of Chemical Physics. Amer Inst Physics, v. 144, p. , 2016.
Rights: fechado
Identifier DOI: 10.1063/1.4953414
Address: https://aip.scitation.org/doi/10.1063/1.4953414
Date Issue: 2016
Appears in Collections:IFGW - Artigos e Outros Documentos

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