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

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Author(s): Yehuda A. Ben Naim; Vincent K. Shen;
Title: Pair correlation functions of simple solutes in a Lennard-Jones solvent
Published: November 20, 2008
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
Pages: pp. 194514 - 194520
Keywords: mixtures, computer simulation, Monte Carlo, Percus-Yevick, solvation, hydrophobic interactions
Research Areas: Chemistry
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