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oai:riubu.ubu.es:10259/62042024-06-12T11:48:20Zcom_10259_4323com_10259_5086com_10259_2604com_10259_6185com_10259_3591com_10259.4_106col_10259_4330col_10259_6186

Gutiérrez Vega, Alberto Atilhan, Mert Aparicio Martínez, Santiago 2021-11-23T08:02:12Z 2021-11-23T08:02:12Z 2021-10 0167-7322 http://hdl.handle.net/10259/6204 10.1016/j.molliq.2021.116758 The 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. Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). We acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. eng Elsevier Journal of Molecular Liquids. 2021, V. 339, 116758 https://doi.org/10.1016/j.molliq.2021.116758 info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-101987-B-I00/ES/NANOCOMPOSITES POROSOS DE LIQUIDOS IONICOS PARA EL ALMACENAMIENTO DE METANO Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Water Liquid state confinement Deep eutectic solvents Molecular dynamics Hydrogen bonding Química física Chemistry, Physical and theoretical Molecular dynamics study on water confinement in deep eutectic solvents info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion