Monte Carlo simulations on sulfur systems using the potential field method

Autor:	M Kastowsky, H Bradaczek
Rok vydání:	1993
Předmět:	Materials science Monte Carlo method Dihedral angle Condensed Matter Physics Computer Science Applications Bond length Molecular geometry Mechanics of Materials Modeling and Simulation Atom Dynamic Monte Carlo method Molecule General Materials Science Bond energy Atomic physics
Zdroj:	Modelling and Simulation in Materials Science and Engineering. 1:627-638
ISSN:	1361-651X 0965-0393
DOI:	10.1088/0965-0393/1/5/005
Popis:	Recently a Monte Carlo simulation model has been developed that calculates the atom pair energy by the convolution integral of the potential field of atoms, molecules or atom clusters. This model is used here to calculate structures of sulfur molecules. With proper parametrization 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 experimental data favouring S8 rings, and may be attributed to uncorrelated single-atom moves being performed in the Monte Carlo simulations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::77dc9069cb0c466748a6a937decd2060 https://doi.org/10.1088/0965-0393/1/5/005 Zobrazit plný text záznamu