2026-04-17T12:11:47Zhttps://riubu.ubu.es/oai/requestoai: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
271
600
0000-0003-2000-7413
Atilhan, Mert
51023856-6e72-4667-b27a-fe52e5115d61
600
Aparicio Martínez, Santiago
30
600
0000-0001-9996-2426
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
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2024-06-12 13:48:20.452
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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