Comparison of mode-coupling theory with molecular dynamics simulations from a unified point of view.

Phys Rev E Stat Nonlin Soft Matter Phys

Department of Applied Quantum Physics and Nuclear Engineering, Kyushu University, Fukuoka 819-0395, Japan.

Published: August 2011

We study the tagged-particle dynamics by solving equations of the mode-coupling theory (MCT). The numerical solutions are compared with results obtained by the molecular dynamics (MD) simulations from a unified point of view proposed by Tokuyama [Phys. Rev. E 80, 031503 (2009)]. We propose a way of comparison in which the reduced long-time self-diffusion coefficient is used to characterize states of the system. The comparison reveals that the tagged-particle dynamics calculated from MCT qualitatively deviates from that obtained by MD. Our results suggest that the deviation originates from the starting equation of MCT.

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http://dx.doi.org/10.1103/PhysRevE.84.022501DOI Listing

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