PMID: 11308544Apr 20, 2001Paper

Long-time behavior of the velocity autocorrelation function for moderately dense, soft-repulsive, and Lennard-Jones fluids

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
A McDonoughIan K Snook

Abstract

The long-time behavior of the velocity autocorrelation function (VAF), for hard disk and sphere systems, has been extensively explored. Its behavior for systems interacting via a soft repulsive or attractive potential is less well known. We explore the conditions under which the nonexponential, long-time tail in the velocity autocorrelation function of a tagged atom, in soft-repulsive sphere (Weeks-Chandler-Andersen) and Lennard-Jones atomic fluids, may be readily observed by the molecular dynamics method. The effect of changing the system size, the fluid density, the form of the interatomic force and the mass of the tagged atoms are investigated. We were able to observe this long-time tail only for systems of moderate density. At low density the effect, if it exists, is at longer times than we can currently simulate owing to limitations of system size and at higher densities these tails were not observed possibly due to other effects dominating the behavior of the VAF and masking this behavior. Under the physical conditions that are simulated here attractive forces have very little effect on the behavior of the VAF. However, as the mass of the tagged particles is increased the time at which the long-time tail commences is leng...Continue Reading

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Citations

Oct 24, 2007·The Journal of Chemical Physics·F Ould-Kaddour, D Levesque
Jun 22, 2007·The Journal of Chemical Physics·M CappelezzoL A F Coelho
Sep 4, 2012·The Journal of Chemical Physics·Tarak K PatraJayant K Singh
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Feb 22, 2018·Physical Chemistry Chemical Physics : PCCP·Alexis Torres-Carbajal, Ramón Castañeda-Priego
Apr 28, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Z DonkóBin Liu
Jan 15, 2018·The Journal of Chemical Physics·Kyeong Hwan HanEok Kyun Lee
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