Novel computational probes of diffusive motion

M. Scott Shell, Frank H. Stillinger, Thomas Lombardo, Pablo G. Debenedetti

Research output: Contribution to conferencePaper


Recently we proposed new theoretical expressions for the self-diffusion coefficient and the shear viscosity [1]. The equation for the diffusion coefficient emphasizes how initial particle momentum biases the long-time mean displacement. We present numerical calculations for two model systems: a binary Lennard-Jones mixture and the Van Beest-Kramer-Van Santen (BKS) potential for liquid silica. The primary conceptual tool is the joint probability distribution of single particles as a function of initial velocity and positional displacement at a given later instant. In the supercooled regime there appears a marked deviation of the momentum-integrated displacement distribution away from single-Gaussian behavior. We investigate the possible connection of this observation with the appearance of "dynamic heterogeneity" [2], whereby different regions of a supercooled liquid exhibit markedly different dynamics.

Original languageEnglish (US)
Number of pages1
StatePublished - Dec 1 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005


Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
CountryUnited States
CityCincinnati, OH

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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    Shell, M. S., Stillinger, F. H., Lombardo, T., & Debenedetti, P. G. (2005). Novel computational probes of diffusive motion. Paper presented at 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase, Cincinnati, OH, United States.