Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied
molecular symmetry and charge delocalization. The versatility in combining varied cation …

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

Ionic liquids as electrolytes for energy storage devices is a promising field. Here, the various
approaches of how ionic liquids can be modelled are discussed along with how the …

Dielectric permittivity is central to many biological and physiochemical systems, as it affects
the long-range electrostatic interactions. Similar to many fluid properties, confinement …

Solid-state polymer electrolytes and high-concentration liquid electrolytes, such as water-in-
salt electrolytes and ionic liquids, are emerging materials to replace the flammable organic …

In this study we compare the results of three different polarizable molecular dynamics force
fields with an ab initio trajectory of the aqueous mixture of 1-butyl-3-methylimidazolium …

The derivation of atomic polarizabilities for polarizable force field development has been a
long-standing problem. Atomic polarizabilities were often refined manually starting from …

Ionic liquids are an interesting class of soft matter with viscosities of one or two orders of
magnitude higher than that of water. Unfortunately, classical, non-polarizable molecular …

Both experimental and computational evidence exist that Coulomb interactions between the
molecular ions in ionic liquids are significantly damped by almost a factor of two. This …

We use polarizable molecular dynamics simulations to study the thermal dependence of
both structural and dynamic properties of two ionic liquids sharing the same cation (1-ethyl-3 …