Pair correlation functions in mixtures of Lennard-Jones particles.
The pair correlation functions for a mixture of two Lennard-Jones 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. Essentially, identical changes are obtained from the Percus-Yevick equations and from molecular dynamics simulations. The molecular reason for this unexpected behavior is discussed.
Physical and Chemical Properties Division, NIST, 100 Bureau Drive Stop 8380, Gaithersburg, Maryland 20899, USA. arieh@fh.huji.ac.il
Arieh
A
Ben-Naim
Raymond
R
Mountain