Density, local composition and diffusivity of aqueous choline chloride solutions: a molecular dynamics study

We report the results of a molecular dynamics study of aqueous solutions of n-hydroxyethyl-trimethyl-ammonium chloride (choline chloride). An all-atom forcefield is developed for choline chloride, while the SPC/E model is used for water. The calculations predict densities that agree to within 1% of the values subsequently reported by the National Institute of Standards and Technology as part of the Industrial Fluid Properties Simulation Challenge. In addition to densities, other computed quantities include liquid structure and self-diffusivities.