Acetonitrile revisited: a molecular dynamics study of the liquid phase

The subject of this report is the calibration of a model of the liquid state of acetonitrile (methyl cyanide). The model describes the liquid in terms of molecular mechanics with each molecule of the liquid treated as a rigid body that is composed of three interaction sites, between which Coulomb and dispersion interactions are computed. A brief overview of the literature on such models is given and a set of parameters for the model is presented. The representation of liquid acetonitrile produced by the parameters is compared to that produced by several other parameter sets available in the literature. It is concluded that, of the parameter sets for the three-site molecular mechanics model that currently are available, under the simulation conditions used, the one presented produces the most rounded representation of the properties of liquid acetonitrile.