MONTE-CARLO SIMULATIONS ON SULFUR SYSTEMS USING THE POTENTIAL-FIELD METHOD

Recently a Monte Carlo simulation model has been developed that calcul ates the atom pair energy by the convolution integral of the potential field of atoms, molecules or atom clusters. This model is used here t o calculate structures of sulfur molecules. With proper parametrizatio n the bond length, bond angle, dihedral angle, bond energy and torsion energy barrier are reproduced fairly well. Monte Carlo simulations of systems containing 63, 90 and 119 sulfur atoms have been carried out. Several different types of molecule are formed. A strong predominance of chain molecules over rings appears. This result diverges from expe rimental data favouring S8 rings, and may be attributed to uncorrelate d single-atom moves being performed in the Monte Carlo simulations.