Atypical violation of the Stokes-Einstein relation in a dense binary Lennard-Jones mixture1)
Sh. Das, M. Priya2)
Department of Physics, Birla Institute of Technology, Mesra, Ranchi, 835215 Jharkhand, India
Abstract
We study the dynamics of particles in binary mixtures near the freezing
transition using molecular dynamics simulations. The particles are
considered to interact via a Lennard-Jones potential, and the impact of
varying their size-ratio on their dynamics is examined. By calculating
the mean-squared displacements and the self-intermediate scattering
function of the particles, we find that introducing size disparity in an
equimolar mixture at a constant packing fraction hinders particle
movement, leading to a decrease in the self-diffusion coefficient.
Additionally, as the size disparity increases, the local cage relaxation
time becomes longer. Interestingly, the increase in the system's
viscosity does not correspond to an expected decrease in self-diffusion,
resulting in an unusual violation of the Stokes-Einstein relation. Unlike
typical glass-forming mixtures, where this violation parameter increases
as temperature decreases, we observe the opposite behaviour.