In molecular modelling of novel solvents such as ionic liquids, it is common to scale atomic
charges to improve the experiment‐simulation agreement for some selected properties. As …

It has been increasingly common to investigate dynamic and thermodynamic properties of
green solvents at atomistic scales with molecular simulation. In this work, we present a …

Charge scaling as an effective solution to the experiment–computation disagreement in
molecular modelling of ionic liquids (ILs) could bring the computational results close to the …

Basic issues of molecular modelling of ionic liquids with fixed-charge force fields are
validated from extensive free energy calculations, component-specific force-field refitting …

Scaled-charge force fields (FFs) are widely employed in the simulation of neat ionic liquids
(ILs), where the charges on the ions are empirically scaled to approximately account for …

Equilibrium and nonequilibrium molecular dynamics simulations of solvation and solvation
dynamics of a variety of solutes have been performed in the coarse-grained ionic liquid …

In this account, we review the process that led to the development of one of the most widely
used force fields in the area of ionic liquids modeling, analyze its subsequent expansions …

Molecular simulation as a complementing tool to experimental measurements has grown to
be an instrument with predictive power for ionic liquids (ILs) derivatives. The combination of …

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate
([EMIM]+[ACE]−) and the resulting dynamic behavior for differently charged model solutes at …

Molecular simulations of ionic liquids can provide deeper insight into the relationship
between intermolecular interactions and macroscopic measurements for the solvents …