Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Much of chemistry is concerned with the study of reactions and processes in solution, that is,
where liquids are used as solvents. 2, 3 The solvent is the (excess) liquid phase in which …

We have applied molecular dynamics to calculate thermodynamic and transport properties
of a set of 19 room-temperature ionic liquids. Since accurately simulating the thermophysical …

Ionic liquids (ILs), salts with melting points below 100° C, represent a fascinating class of
liquid materials typically characterized by an extremely low vapor pressure. Besides their …

Choline-chloride based deep eutectic solvents (DES) have been used for several different
applications (eg, solubility, electrochemistry, and purifications) due to their relative …

A many-body polarizable force field has been developed and validated for ionic liquids (ILs)
containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N …

A range of techniques including physical property measurements, neutron scattering
experiments, ab initio molecular dynamics, and classical molecular dynamics simulations …

Molecular ionic liquids are typically characterized by strong electrostatic interactions
resulting in a charge ordering and retardation of their translational and rotational behaviour …

Experimental measurements and molecular dynamics simulations are used to determine the
density, heat capacity, self-diffusivity, shear viscosity, and thermal conductivity of six ionic …

Molecular dynamics simulations have been performed to investigate the structure and
dynamics of the ionic liquid, 1-n-butyl-3-methylimidazolium bis (trifluoromethanesulfonyl) …