Molecular dynamics calculations have been carried out both for various kinds of mixtures of spherical molecules interacting pairwisely with Lennard-Jones(LJ) potential and for mixtures of diatomic molecules having two centers of LJ-type interaction. Radial distribution function(RDF) and internal energy have been calculated. The local composition(LC) around each kind of central molecule has been evaluated from RDF data. The effect of attractive interaction on LC and the validity of the Wilson and related equations for LC have been discussed.
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry