Mobile particles in an immobile environment: Molecular Dynamics simulation of a binary Yukawa mixture

TL;DR

This study uses molecular dynamics simulations to explore how a binary Yukawa mixture exhibits phase transitions, particle localization, and hopping dynamics, revealing the interplay between structure and particle mobility.

Contribution

It introduces a detailed simulation analysis of phase behavior and particle dynamics in a charged binary mixture with size disparity, highlighting localization and hopping phenomena.

Findings

Large particles crystallize below transition temperature.

Small particles become localized and exhibit hopping motion.

Transport properties are linked to structural correlations.

Abstract

Molecular dynamics computer simulations are used to investigate thedynamics of a binary mixture of charged (Yukawa) particles with a size-ratio of 1:5. We find that the system undergoes a phase transition where the large particles crystallize while the small particles remain in a fluid-like (delocalized) phase. Upon decreasing temperature below the transition, the small particles become increasingly localized on intermediate time scales. This is reflected in the incoherent intermediate scattering functions by the appearance of a plateau with a growing height. At long times, the small particles show a diffusive hopping motion. We find that these transport properties are related to structural correlations and the single-particle potential energy distribution of the small particles.