title: Water and hexane in an ionic liquid: computational evidence of association under high pressure.
abstract: High pressures may strongly affect the mesoscopic structure of some ionic liquids. In particular, the so called sponge-like structure is gradually destroyed when an increasing pressure is applied. Here we show how a polar solute, an apolar solute or a mixture thereof behave in the ionic liquid trihexyl, tetradecylphosphonium bis (trifluoromethyl-sulfonyl) imide when the pressure is raised up to 10 kbar. Our calculations clearly show an association between molecules that would not interact in ordinary conditions.
authors.affiliation: Department of Chemistry, "La Sapienza" University of Rome, P.le Aldo Moro 5, 00185 Rome, Italy. alessandro.mariani@uniroma1.it ruggero.caminiti@uniroma1.it lorenzo.gontrani@uniroma1.it.
authors.forename: A
authors.identifier: http://orcid.org/0000-0001-6592-7278
authors.initials: A
authors.lastname: Mariani
authors.affiliation: Department of Chemistry, "La Sapienza" University of Rome, P.le Aldo Moro 5, 00185 Rome, Italy. alessandro.mariani@uniroma1.it ruggero.caminiti@uniroma1.it lorenzo.gontrani@uniroma1.it and Centro di Ricerca per le Nanotecnologie Applicate all'Ingegneria, Laboratorio per le Nanotecnologie e le Nanoscienze, "La Sapienza" University of Rome, P.e Aldo Moro 5, 00185 Rome, Italy.
authors.forename: R
authors.initials: R
authors.lastname: Caminiti
authors.affiliation: Department of Chemistry, "La Sapienza" University of Rome, P.le Aldo Moro 5, 00185 Rome, Italy. alessandro.mariani@uniroma1.it ruggero.caminiti@uniroma1.it lorenzo.gontrani@uniroma1.it.
authors.forename: L
authors.identifier: http://orcid.org/0000-0001-8212-7029
authors.initials: L
authors.lastname: Gontrani