Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Glasses and Glass Transition (joint session DY/CPP)

CPP 35.5: Talk

Wednesday, March 11, 2026, 12:30–12:45, ZEU/0118

Single particle vs. collective diffusion dynamics in a glassforming ternary Lennard-Jones mixture — •Anna Pini and Jürgen Horbach — Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf

Ternary fluid mixtures exhibit a rather complicated diffusion dynamics compared to their binary counterparts. Apart from three self-diffusion coefficient, there are three interdiffusion coefficients. In this work, we study a ternary ABC Lennard-Jones mixture using molecular dynamics computer simulation. It is based on the Kob Andersen binary Lennard-Jones mixture (KABLJM) [1] to which we have added a third C component. While C-C and A-C interactions are respectively identical to A-A and A-B interactions, B-C interactions are different from those between A and B particles. We study the glassy dynamics of this system at a high density of ρ = 1.2 and compare it to that of the original KABLM. While the self-diffusion coefficient show a similar temperature dependence for the binary and the ternary system, the behavior of the interdiffusion coefficients in the ternary system is significantly different from that in the binary one; in particular, unlike the binary system, the Darken equation does not hold in the ternary one. [1] W. Kob and H. C. Andersen, Phys. Rev. Lett. 73, 1376 (1994).

Keywords: Molecular Dynamics Simulations; Diffusion Dynamics; Glass Transition