Molecular dynamics simulations of the structure and dynamics in mixtures of ionic liquids and alcohols.

Molecular dynamics simulations were conducted on mixtures of ionic liquids (ILs) and alcohols, specifically methanol, ethanol, and 1-propanol. Two different ILs, [Mmim][MeSO] and [Bmim][MeSO], were used with varying alcohol mole fractions to investigate the impact of alkyl chain length of cations, alcohol types, and alcohol concentrations on different structural and dynamic properties. Unique characteristics of the ILs were observed due to the varying polarity of solvents and the creation of diverse local environments surrounding the ILs.

Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble.

A method for the simulation of fluids confined between surfaces is developed. The molecular dynamics, with coupling to an external bath, simulation method of Berendsen et al. [J.