RT info:eu-repo/semantics/article
T1 Molecular dynamics study on water confinement in deep eutectic solvents
A1 Gutiérrez Vega, Alberto
A1 Atilhan, Mert
A1 Aparicio Martínez, Santiago
K1 Water
K1 Liquid state confinement
K1 Deep eutectic solvents
K1 Molecular dynamics
K1 Hydrogen bonding
K1 Química física
K1 Chemistry, Physical and theoretical
AB 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.
PB Elsevier
SN 0167-7322
YR 2021
FD 2021-10
LK http://hdl.handle.net/10259/6204
UL http://hdl.handle.net/10259/6204
LA eng
NO Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). We acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities.
DS Repositorio Institucional de la Universidad de Burgos
RD 04-dic-2024