Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite.
J Phys Condens Matter
; 26(28): 284107, 2014 Jul 16.
Article
em En
| MEDLINE
| ID: mdl-24920411
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Bentonita
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Líquidos Iônicos
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Simulação de Dinâmica Molecular
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Compostos de Amônio Quaternário
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Modelos Químicos
Idioma:
En
Revista:
J Phys Condens Matter
Assunto da revista:
BIOFISICA
Ano de publicação:
2014
Tipo de documento:
Article
País de afiliação:
Brasil
País de publicação:
Reino Unido