Competitive solvation of the imidazolium cation by water and methanol
| dc.contributor.author | Chaban, Vitaly [UNIFESP] | |
| dc.contributor.institution | Universidade Federal de São Paulo (UNIFESP) | |
| dc.contributor.institution | Univ So Calif | |
| dc.date.accessioned | 2016-01-24T14:40:13Z | |
| dc.date.available | 2016-01-24T14:40:13Z | |
| dc.date.issued | 2015-03-02 | |
| dc.description.abstract | Imidazolium-based ionic liquids are widely used in conjunction with molecular liquids for various applications. Solvation, miscibility and similar properties are of fundamental importance for successful implementation of theoretical schemes. This work reports competitive solvation of the 1,3-dimethylimidazolium cation by water and methanol. Employing molecular dynamics simulations powered by semiempirical Hamiltonian (electronic structure level of description), the local structure nearby imidazolium cation is described in terms of radial distribution functions. Although water and methanol are chemically similar, water appears systematically more successful in solvating the 1,3-dimethylimidazolium cation. This result fosters construction of future applications of the ternary ion-molecular systems. (C) 2015 Elsevier B.V. All rights reserved. | en |
| dc.description.affiliation | Universidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil | |
| dc.description.affiliation | Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA | |
| dc.description.affiliationUnifesp | Universidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil | |
| dc.description.source | Web of Science | |
| dc.description.sponsorship | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) | |
| dc.format.extent | 76-81 | |
| dc.identifier | http://dx.doi.org/10.1016/j.cplett.2015.01.051 | |
| dc.identifier.citation | Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 623, p. 76-81, 2015. | |
| dc.identifier.doi | 10.1016/j.cplett.2015.01.051 | |
| dc.identifier.issn | 0009-2614 | |
| dc.identifier.uri | http://repositorio.unifesp.br/handle/11600/38873 | |
| dc.identifier.wos | WOS:000350367100015 | |
| dc.language.iso | eng | |
| dc.publisher | Elsevier B.V. | |
| dc.relation.ispartof | Chemical Physics Letters | |
| dc.rights | info:eu-repo/semantics/restrictedAccess | |
| dc.rights.license | http://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy | |
| dc.title | Competitive solvation of the imidazolium cation by water and methanol | en |
| dc.type | info:eu-repo/semantics/article |