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Pair correlation functions of simple solutes in a Lennard-Jones solvent

Published

Author(s)

Yehuda A. Ben Naim, Vincent K. Shen

Abstract

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.
Citation
Journal of Chemical Physics
Volume
129

Keywords

mixtures, computer simulation, Monte Carlo, Percus-Yevick, solvation, hydrophobic interactions

Citation

Ben Naim, Y. and Shen, V. (2008), Pair correlation functions of simple solutes in a Lennard-Jones solvent, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=832318 (Accessed July 14, 2024)

Issues

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Created November 19, 2008, Updated October 12, 2021