Página Inicial CNEA Laboratorio TANDAR Página Inicial TANDAR Historia del acelerador TANDAR Web interno Web mail
Inicio » Actividades I+D > Publicaciones 2001 > Towards An Anisotropic Atom-Atom Model f...
artículo con referato
"Towards An Anisotropic Atom-Atom Model for the Crystalline Phases of the Molecular S8 Compound"
C. Pastorino and Z. Gamba
J. Chem. Phys. 115(20) (2001) 9421-9426
We analize two anisotropic atom-atom models used to describe the crystalline α, β; and γ phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T > 400 K. The calculations are performed via a series of classical molecular dynamics (MD) simulations, with flexible molecular models and using a constant pressure-constant temperature algorithm for the numerical simulations. All intramolecular modes that mix with lattice modes, and are therefore relevant on the onset of structural phase transitions, are taken into account. Comparisons with experimental data and previous results obtained with an isotropic atom-atom molecular model are also performed.
Av. Gral Paz y Constituyentes, San Martín, Pcia. de Buenos Aires, Argentina
Tel: (54-11) 6772-7007 - Fax: (54-11) 6772-7121