Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/201323
Type: Artigo
Title: Polarizability effects on the structure and dynamics of ionic liquids
Author: Cavalcante, Ary de Oliveira
Ribeiro, Mauro C. C.
Skaf, Munir S.
Abstract: Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl(-) and PF6(-), treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.
Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl− and PF6−, treated as single fixed charge sites, and the 1-n-al
Subject: Líquidos iônicos
Dinâmica molecular
Solvação
Estrutura atômica
Difusão
Country: Estados Unidos
Editor: AIP Publishing
Citation: The Journal Of Chemical Physics. v. 140, n. 14, p. 144108, 2014-Apr.
Rights: aberto
Fechado
Identifier DOI: 10.1063/1.4869143
Address: https://aip.scitation.org/doi/10.1063/1.4869143
Date Issue: 2014
Appears in Collections:IQ - Artigos e Outros Documentos

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