Molecular Mobility In Cyclic Hydrocarbons - ASimulation

Mixtures of cyclohexane and cyclohexene are investigated by means of all-atom molecular dynamics simulations. Thermodynamic properties (density, enthalpy of vaporization), transport coeecients (diierent diffusion coeecients, reorientation times), and structural properties (radial distribution functions) were calculated for seven diierent compositions and compared to experimental results where available. Transport coee-cients indicate a non-ideal behavior at low cyclohexene concentrations. The problem of determining the mean-squared displacement from a constant pressure simulation is addressed, and a method is derived, which minimizes the artifacts introduced by the rescaling of the periodic box.