Molecular dynamics simulation of plastic adamantane

A model for calculating the structural and dynamical properties of the plastic phase of adamantane is described. The simulation is performed with the molecular dynamics technique. A pairwise additive potential function (exp -6) is used to calculate the molecular interactions. The molecules are considered rigid and their equations of motion are integrated using a method of constraints. The temperature dependence of the structure is investigated in the range 310–425 K. An expansion in terms of symmetry adapted functions yields the molecular orientational probability density. The results obtained by simulation are in good agreement with experimental values.