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Elsevier, Journal of Molecular Structure: THEOCHEM, 1-3(946), p. 70-76

DOI: 10.1016/j.theochem.2009.11.034

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Three commentaries on the nano-segregated structure of ionic liquids

Journal article published in 2010 by Karina Shimizu ORCID, Karina Shimlzu, Margarida F. Costa Gomes, Agilio A. H. Padua ORCID, Luis P. N. Rebelo ORCID, José N. Canongia Lopes ORCID
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This paper is available in a repository.

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Abstract

The concept that ionic liquids are nano-segregated fluids has allowed the rationalization at a molecular level of many of their complex and unusual properties, either as pure substances or as solvents. In this work we will use molecular dynamics simulation results to discuss in a semi-quantitative manner differ-ent aspects of such segregation: how it varies within a homologous ionic liquid family; the influence of the nature of the ions in the morphology of the segregated domains; and the interactions of those domains with molecular solutes or solvents.