Activity mediated phase separation: Can we understand phase behavior of the nonequilibrium problem from an equilibrium approach?

Abstract

We present results for structure and dynamics of mixtures of active and passive particles, from molecular dynamics (MD) simulations and integral equation theory (IET) calculations, for a physically motivated model. The perfectly passive limit of the model corresponds to the phase-separating Asakura-Oosawa model for colloid-polymer mixtures in which, for the present study, the colloids are made self-propelling by introducing activity in accordance with the well known Vicsek model. Such activity facilitates phase separation further, as confirmed by our MD simulations and IET calculations. Depending upon the composition of active and passive particles, the diffusive motion of the active species can only be realized at large time scales. Despite this, we have been able to construct an equilibrium approach to obtain the structural properties of such inherently out-of-equilibrium systems. In this method, effective inter-particle potentials were constructed via IET by taking structural inputs from the MD simulations of the active system. These potentials in turn were used in passive MD simulations, results from which are observed to be in fair agreement with the original ones. (C) 2016 AIP Publishing LLC.