PMID: 12786364Jun 6, 2003Paper

Pair dynamics in a glass-forming binary mixture: simulations and theory

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Rajesh K Murarka, Biman Bagchi

Abstract

We have carried out molecular dynamics simulations to understand the dynamics of a tagged pair of atoms in a strongly nonideal glass-forming binary Lennard-Jones mixture. Here atom B is smaller than atom A (sigma(BB)=0.88sigma(AA), where sigma(AA) is the molecular diameter of the A particles) and the AB interaction is stronger than that given by Lorentz-Berthelot mixing rule (epsilon(AB)=1.5epsilon(AA), where epsilon(AA) is the interaction energy strength between the A particles). The generalized time-dependent pair distribution function is calculated separately for the three pairs (AA, BB, and AB). The three pairs are found to behave differently. The relative diffusion constants are found to vary in the order D(BB)(R)>D(AB)(R)>D(AA)(R), with D(BB)(R) approximately 2D(AA)(R), showing the importance of the hopping process (B hops much more than A). We introduce a non-Gaussian parameter [alpha(P)(2)(t)] to monitor the relative motion of a pair of atoms and evaluate it for all the three pairs with initial separations chosen to be at the first peak of the corresponding partial radial distribution functions. At intermediate times, significant deviation from the Gaussian behavior of the pair distribution functions is observed with di...Continue Reading

References

Mar 1, 1985·Physical Review A: General Physics·W G Hoover
May 1, 1995·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·W Kob, H C Andersen
Oct 14, 2000·Annual Review of Physical Chemistry·M D Ediger
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Apr 24, 2002·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·C DonatiS J Plimpton
Jul 5, 2002·Physical Review Letters·Sarika Bhattacharyya, Biman Bagchi
Mar 31, 1995·Science·C A Angell

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Citations

Jul 27, 2012·The Journal of Chemical Physics·Jeetain Mittal, Gerhard Hummer
Jan 21, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ralf BrüningWalter Kob

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