| Texto completo | |
| Autor(es): |
Duarte, Daniel
[1]
;
Salanne, Mathieu
[2]
;
Rotenberg, Benjamin
[2]
;
Bizeto, Marcos A.
[1]
;
Siqueira, Leonardo J. A.
[1]
Número total de Autores: 5
|
| Afiliação do(s) autor(es): | [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
Número total de Afiliações: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF PHYSICS-CONDENSED MATTER; v. 26, n. 28 JUL 26 2014. |
| Citações Web of Science: | 8 |
| Resumo | |
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) | |
| Processo FAPESP: | 13/01382-4 - Estudos computacionais de materiais de interesse em energia |
| Beneficiário: | Leonardo José Amaral de Siqueira |
| Modalidade de apoio: | Auxílio à Pesquisa - Pesquisador Visitante - Internacional |
| Processo FAPESP: | 08/08670-7 - Dinâmica molecular de materiais iônicos híbridos para baterias de lítio |
| Beneficiário: | Leonardo José Amaral de Siqueira |
| Modalidade de apoio: | Auxílio à Pesquisa - Jovens Pesquisadores |