A MOLECULAR-DYNAMICS SIMULATION STUDY OF LIQUID CARBON-TETRACHLORIDE

Authors
TIRONI IG FONTANA P VANGUNSTEREN WF
Citation
Ig. Tironi et al., A MOLECULAR-DYNAMICS SIMULATION STUDY OF LIQUID CARBON-TETRACHLORIDE, Molecular simulation, 18(1-2), 1996, pp. 1-11
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular simulation → ACNP
ISSN journal
08927022
Volume
18
Issue
1-2
Year of publication
1996
Pages
1 - 11
Database
ISI
SICI code
0892-7022(1996)18:1-2<1:AMSSOL>2.0.ZU;2-P
Abstract
We present an all-atom force field model for liquid carbon tetrachlori de for use in molecular dynamics simulations. The model is rigid with tetrahedral symmetry and the molecular interactions are represented in terms of site-site Lennard-Jones potential energy Functions. With the molecular dynamics method we are able to accurately predict physical quantities of CCl4 including shear viscosity, the excess Helmholtz ene rgy and the surface tension.