Toluene model for molecular dynamics simulations in the ranges 298 <T (K) <350 and 0.1 <P (MPa) <10

An all-atom model for toluene is presented in the framework of classical molecular dynamics (MD). The model has been parametrized under the GROMOS96 force field to reproduce the physicochemical properties of the neat liquid. Four new atom types have been introduced, distinguishing between carbons and hydrogens of the aromatic and of the CH3 aliphatic groups. The thermodynamic and kinetic properties in the liquid phase have been calculated within a temperature and a pressure range of 298