Deep eutectic solvents (DESs) are binary or ternary mixtures of compounds that possess
significant melting point depressions relative to the pure isolated components. The discovery …

Molecular dynamics (MD) simulation, and theoretical chemistry in general, have been
central tools in the study of ionic liquids (ILs) and eutectic solvents, both of which are fluid …

Bottom-up understanding of transport describes how molecular changes alter species
concentrations and electrolyte voltage drops in operating batteries. Such an understanding …

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …

Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS)
electrolytes in battery applications, requires proper consideration of polarization …

The inclusion of electronic polarization is of crucial importance in molecular simulations of
systems containing charged moieties. When neglected, as often done in force field …

Deep eutectic solvents (DESs) are considered as green alternatives to room temperature
ionic liquids (RTILs), due to their lower-cost synthesis and more environmentally friendly …

The practical use of ionic liquids (ILs) is benefiting from a growing understanding of the
underpinning structural and dynamic properties, facilitated through classical molecular …

Hydrophobic deep eutectic solvents (DESs) have recently gained much attention as water-
immiscible solvents for a wide range of applications. However, very few studies exist in …

Polyelectrolytes, such as poly (acrylic acid)(PAA), can effectively mitigate CaCO3 scale
formation. Despite their success as antiscalants, the underlying mechanism of binding of …