Water distribution at the electrified interface of deep eutectic solvents

Abstract

Preferential asymmetric electrosorption of water onto a moderately polarized electrode surface.

Nanolubrication in deep eutectic solvents

“…Intriguingly they also noted that the hydrogen bond donor urea was present in all layers and also had a surface excess for both negative and positive surface potentials. Mamme et al 55 also investigated water distribution in reline, which was shown to have a surface excess with applied potential. This supports the mixed-layer hypothesis reported here, although some charge oscillation was reported.…”

Molecular dynamics based descriptors for predicting supramolecular gelation

“…25,26 This force eld was already shown to accurately describe urea based interactions, which are key during the supramolecular gelation of urea containing compounds. 7,27 Before production, an energy minimization and temperature/ pressure equilibration step was performed to ensure steric clashes or inadequate equilibration of the NPT-ensemble would not affect the production simulation. The V-rescale thermostat and Parrinello-Rahman barostat were used with the temperature set at 300 K and the pressure at 1.0 bar.…”

Atomistic Insight into the Electrochemical Double Layer of Choline Chloride–Urea Deep Eutectic Solvents: Clustered Interfacial Structuring

“…18,19,50 Therefore, to properly compare experimental and simulated data on the polarized interface of DES, the effect of water needs to be taken into account for the simulations. 52…”