Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

Computational schemes to describe the temperature relaxation in the binary hard-sphere mixture system are given on the basis of molecular dynamics (MD) simulation and renormalized kinetic theory. Event-driven MD simulations are carried out for three model systems in which the initial temperatures and the ratios of diameter and mass of two components are different to study the temporal evolution of each component temperature in nanoscale molecular conditions mimicking those in living cells. On the other hand, the temperature changes of the two components are also described in terms of a mean-field kinetic theory with the correlation functions calculated in the Percus-Yevick approximation. The calculated results by both the computational approaches have shown fair agreement with each other, whereas slight deviations have been found in the temporal range of femto- to picoseconds when the initial temperatures of the two components are significantly different, such as 300 K vs 1000 K. This discrepancy can be ascribed to the fast intra-component temperature relaxation assumed in the kinetic theory, and its violation in the MD simulations can be evaluated in terms of the Kullback-Leibler divergence between the equilibrated Maxwell-Boltzmann distribution at each temperature and the actual non-equilibrium velocity distribution realized in the MD. Thus, the present analysis provides a quantitative basis for addressing the temperature inhomogeneities experimentally observed in nanoscale crowding conditions.