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

Abstract

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.

A flame retardant benzimidazole-linked covalent organic framework as an organic solution sponge for acceleration of Li+-ion migration in solid-state electrolytes

“…The self-diffusion coefficient ( D ) of ions can be calculated using MSD, 54 (eqn (1))where t is the time. Then, t Li + can be theoretically calculated as follows: 55 (eqn (2))The calculated values of t Li + for LiBF 4 /PC@PBI-COF and LiBF 4 /PC are 0.53 and 0.30, respectively, which are in good agreement with the experimental values acquired from chronoamperometry measurements. The increase in Li + -ion migration number in LiBF 4 /PC@PBI-COF can be attributed to the selective Li + -ion transport within the nanoconfined space of PBI-COF .…”

Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) Electrospun Nanofibers Containing Natural Deep Eutectic Solvents Exhibiting a 3D Rugose Morphology and Charge Retention Properties

“…The accumulation of positive residual charges must be associated with the presence of NADES and their polarization ability under external electrical fields, such as during the electrospinning process, which leads to an increase in molecular dipole moment, as well as ion–dipole and dipole–dipole interaction energies of DES species. 45 As a result of the polarization in a positively charged electrical field, the DES molecules were thought to create permanent dipoles with a net positive charge. 46 − 48 As demonstrated in Figure 3 , NADES were homogeneously distributed along the fiber, which was also supported by SEM observations of the cryofracture of the fibers ( Figure 8 b).…”

Assessment of the properties of natural-based chiral deep eutectic solvents for chiral drug separation: insights from molecular dynamics simulation

“…Using eqn (4), the isothermal compressibility of the DES under consideration is determined. 37,38 where T , k B , and V are the temperature, Boltzmann constant, and volume, respectively. The angle brackets indicate the ensemble average.…”