Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent

• Published in: Journal of chemical and engineering data 2022-09, Vol.67 (9), p.2077-2087
• Main Authors: Jahanbakhsh-Bonab, Parisa, Sardroodi, Jaber Jahanbin, Avestan, Mohammad Sadegh
• Format: Article
• Language: English
• Subjects: Thermophysical and Thermochemical Properties
• ISSN: 0021-9568; 1520-5134
• DOI: 10.1021/acs.jced.2c00066

Deep eutectic solvents (DESs) are green solvents that have been considered as promising alternatives to conventional volatile organic solvents. In this work, we employed molecular dynamics simulations to examine the effect of external electric fields (EEFs) on the structural and transport properties of DESs comprising a 2:1 molar ratio of glycerol (Gly) and choline chloride (ChCl). Our calculated physicochemical properties such as viscosity, self-diffusion coefficient, isothermal compressibility, and density of DESs in the absence of EEFs are consistent with the reported experimental data. We calculate the radial distribution function (RDF), coordination number, and the number of hydrogen bonds to study the arrangement of DES species under EEFs with more details at the microscopic level. Furthermore, we obtain the EEF effects on the mean-square-displacement (MSD), self-diffusion coefficient, isothermal compressibility, ionic transference numbers, and viscosity. Our study shows that there is no discernible difference in the position of the first maximum peak of RDFs following EEF application. In addition, applying the EEF leads to an increase and a decrease in the self-diffusion coefficient of DES species and viscosity, respectively, compared to those in DES with no EEF. We find that the movement’s correlation of Gly and Cl reduces with the increasing strength of EEF. We believe that our findings could increase our knowledge in the application of DESs in the designing of novel green solvents.