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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite

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Author(s):
Duarte, Daniel [1] ; Salanne, Mathieu [2] ; Rotenberg, Benjamin [2] ; Bizeto, Marcos A. [1] ; Siqueira, Leonardo J. A. [1]
Total Authors: 5
Affiliation:
[1] Univ Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, Dept Ciencias Exatas & Terra, Lab Mat Hibridos, BR-09913030 Diadema, SP - Brazil
[2] Univ Paris 06, CNRS, ESPCI, UMR 7195, PECSA, F-75005 Paris - France
Total Affiliations: 2
Document type: Journal article
Source: JOURNAL OF PHYSICS-CONDENSED MATTER; v. 26, n. 28 JUL 26 2014.
Web of Science Citations: 8
Abstract

We perform molecular dynamics simulations of tetraalkylammonium ionic liquids confined in the interlayer of montmorillonite (MMT). We study the structure and energetics of the systems, which consist of cations with two different alkyl chain lengths and several ionic liquid concentrations. The results we obtained for the structure, namely the presence of a strong layering in all systems and the formation of nonpolar domains with interdigitated alkyl chains in some cases, are largely consistent with previous surface force balance experiments performed on similar systems. Finally, we show that swelling of the organo-modified MMT by a large amount of ionic liquid seems energetically favorable in all cases. (AU)

FAPESP's process: 13/01382-4 - Computational studies of materials for energy
Grantee:Leonardo José Amaral de Siqueira
Support type: Research Grants - Visiting Researcher Grant - International
FAPESP's process: 08/08670-7 - Molecular dynamics of hybrid ionic materials for lithium battery
Grantee:Leonardo José Amaral de Siqueira
Support type: Research Grants - Young Investigators Grants