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dc.contributor.authorChaban, Vitaly V. [UNIFESP]
dc.contributor.authorFileti, Eudes Eterno [UNIFESP]
dc.date.accessioned2016-01-24T14:40:14Z
dc.date.available2016-01-24T14:40:14Z
dc.date.issued2015-03-05
dc.identifierhttp://dx.doi.org/10.1021/acs.jpcb.5b00392
dc.identifier.citationJournal of Physical Chemistry B. Washington: Amer Chemical Soc, v. 119, n. 9, p. 3824-3828, 2015.
dc.identifier.issn1520-6106
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/38879
dc.description.abstractAqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic study, etc. This work employs molecular dynamics simulations using our own force field to investigate shear viscosity and cluster compositions of three 1-ethyl-3-methylimidazolium (emim) amino acid salts: [emim][ala], [emim][met], and [emim][trp] solutions (2, 5, 10, 20, and 30 mol %) in water at 310 K. We, for the first time, establish simple correlations between cluster composition, on one side, and viscosity, on another side. We argue that knowledge about any of these properties alone is enough to derive insights regarding the missed properties, using the reported correlations. the numerical observations and qualitative correlations are discussed in the context of the chemical structure of the amino acid anions, [ala], [met], and [trp]. the reported results will enhance progress in the efficient design and applications of AAILs and their solutions.en
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.format.extent3824-3828
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry B
dc.rightsAcesso restrito
dc.titleIonic Clusters vs Shear Viscosity in Aqueous Amino Acid Ionic Liquidsen
dc.typeArtigo
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.description.affiliationUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUnifespUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12247014 Sao Jose Dos Campos, SP, Brazil
dc.identifier.doi10.1021/acs.jpcb.5b00392
dc.description.sourceWeb of Science
dc.identifier.wosWOS:000350840600023


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