PMID: 11308639Apr 20, 2001Paper

Mean-atom-trajectory model for the velocity autocorrelation function of monatomic liquids

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Eric D ChisolmDuane C Wallace

Abstract

We present a model for the motion of an average atom in a liquid or supercooled liquid state and apply it to calculations of the velocity autocorrelation function Z(t) and diffusion coefficient D. The model trajectory consists of oscillations at a distribution of frequencies characteristic of the normal modes of a single potential valley, interspersed with position- and velocity-conserving transits to similar adjacent valleys. The resulting predictions for Z(t) and D agree remarkably well with molecular dynamics simulations of Na at up to almost three times its melting temperature. Two independent processes in the model relax velocity autocorrelations: (a) dephasing due to the presence of many frequency components, which operates at all temperatures but which produces no diffusion, and (b) the transit process, which increases with increasing temperature and which produces diffusion. Because the model provides a single-atom trajectory in real space and time, including transits, it may be used to calculate all single-atom correlation functions.

References

Mar 1, 1995·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·R Vallauri, F J Bermejo
Feb 6, 1995·Physical Review Letters·S D Bembenek, B B Laird
Nov 15, 1987·The Journal of Chemical Physics·A PohorilleR D MacElroy
Apr 24, 2002·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·D C Wallace

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Citations

Jan 7, 2006·The Journal of Chemical Physics·Giulia De Lorenzi-Venneri, Duane C Wallace
Jun 13, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Duane C WallaceNicolas Bock
Nov 13, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Giulia De Lorenzi-Venneri, Duane C Wallace
Apr 20, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Eric D Chisolm, Duane C Wallace
Jul 20, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·D C WallaceB E Clements
Oct 4, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Alberto De SantisDario Rocca
Sep 18, 2014·The Journal of Physical Chemistry. B·Thomas MurphyRob Atkin

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