The pair correlation functions for a mixture of two Lennard-Jones (LJ) particles were computed by both the Percus-Yevick equations and by molecular dynamics. The changes in the pair correlation function resulting from changes in the composition of the mixtures are quite unexpected. The molecular reason for the unexpected behavior is discussed.
Citation: Chemical Physics
Pub Type: Journals
Lennard-Jones, mixture, molecular dynamics, NPT ensemble, Percus-Yevick equation, pair correlation