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Publication Citation: Pair Correlation Functions in Mixtures of Lennard-Jones Particles

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Author(s): Raymond D. Mountain; Yedhud A. Ben-Naim;
Title: Pair Correlation Functions in Mixtures of Lennard-Jones Particles
Published: June 03, 2008
Abstract: 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
Volume: 128
Pages: pp. 214504 - 214506
Keywords: Lennard-Jones; mixture; molecular dynamics; NPT ensemble; Percus-Yevick equation; pair correlation
Research Areas:
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