title: Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite.
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.
authors.affiliation: Laboratório de Materiais Híbridos, Departamento de Ciências Exatas e da Terra, Instituto de Ciências Ambientais, Químicas e Farmacêuticas, Universidade Federal de São Paulo, CEP 09913-030, Diadema, SP, Brazil.
authors.forename: Daniel
authors.initials: D
authors.lastname: Duarte
authors.forename: Mathieu
authors.initials: M
authors.lastname: Salanne
authors.forename: Benjamin
authors.initials: B
authors.lastname: Rotenberg
authors.forename: Marcos A
authors.initials: MA
authors.lastname: Bizeto
authors.forename: Leonardo J A
authors.initials: LJ
authors.lastname: Siqueira
mesh_terms: D001546:Bentonite / Q000737:chemistry*; D003198:Computer Simulation; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D052578:Ionic Liquids; D000644:Quaternary Ammonium Compounds; D001546:Bentonite