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dc.contributor.authorGutiérrez Vega, Alberto 
dc.contributor.authorAtilhan, Mert .
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2021-11-23T08:02:12Z
dc.date.available2021-11-23T08:02:12Z
dc.date.issued2021-10
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10259/6204
dc.description.abstractThe nanoscopic properties of highly diluted water solutions in choline chloride + lactic acid deep eutectic solvent was studied using molecular dynamics simulations as a function of concentration and temperature with the objective of characterize the confinement of water in deep eutectic solvents as a non-regular confinement mechanism. The simulations allowed the analysis of changes in the properties of the deep eutectic solvent in response to the water presence as well as the behaviour of confined water in solvent cavities. The analysis of structural, energetic and dynamic factors provides for the first time the characterization of water confined in these environmentally friendly solvents. The results showed how water can be confined in deep eutectic solvents liquid cages maintaining water individuality with minor changes in the solvent properties, which can be used for tuning water properties for the development of technological applications.en
dc.description.sponsorshipMinisterio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). We acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities.en
dc.language.isoenges
dc.publisherElsevieres
dc.relation.ispartofJournal of Molecular Liquids. 2021, V. 339, 116758en
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectWateren
dc.subjectLiquid state confinementen
dc.subjectDeep eutectic solventsen
dc.subjectMolecular dynamicsen
dc.subjectHydrogen bondingen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleMolecular dynamics study on water confinement in deep eutectic solventsen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.molliq.2021.116758es
dc.identifier.doi10.1016/j.molliq.2021.116758
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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