A Monte Carlo computer simulation of the thermodynamic properties of solid N 2

Abstract

Selected thermodynamic properties of solid N 2 are investigated by carrying out classical Monte Carlo calculations for a system of 108 rigid linear molecules initially disposed in the cubic Pa3 structure and interacting via Mie—Lennard-Jones pair potentials between their ends. One run was carried out at ( T = 96.4 K, V = 23.6 cm 3 mole −I) using a (12-6) potential, the other at T = 192.8 K and the same volume using a (9-6) potential. Only the latter potential appears to correlate well with recent experimental pVT data. In both runs the molecules were found to be orientationally disordered.