Pair correlation functions of simple solutes in a Lennard-Jones solvent.
We have calculated the pair correlation functions for several binary mixtures composed of simple solutes in a Lennard-Jones solvent. In particular, we have studied the solute-solute pair correlation functions and their dependence on the total density, the solvent Lennard-Jones parameters, and on the solute-solute energy parameter. All the results were obtained from solving the Percus-Yevick equations, as well as from Monte Carlo simulations. The relevance of these results to the problem of hydrophobic interactions is also discussed.
Ben-Naim
Arieh
A
Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive MS 8380, Gaithersburg, Maryland 20899-8380, USA.
Shen
Vincent K
VK