Statistical mechanics of crystal nuclei of hard spheres.

In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes give rise to counterintuitive results, such as the recent observation that the pressure inside a critical nucleus is lower than that of the surrounding fluid, seemingly clashing with the strictly positive Young-Laplace pressure we would expect in liquid droplets. Here, we re-derive many of the founding equations associated with crystal nucleation and use the hard-sphere model to demonstrate how they give rise to this negative pressure difference.

Fast event-driven simulations for soft spheres: from dynamics to Laves phase nucleation.

Conventional molecular dynamics (MD) simulations struggle when simulating particles with steeply varying interaction potentials due to the need to use a very short time step. Here, we demonstrate that an event-driven Monte Carlo (EDMC) approach was first introduced by Peters and de With [Phys. Rev.

Interplay between an Absorbing Phase Transition and Synchronization in a Driven Granular System.

Absorbing phase transitions (APTs) are widespread in nonequilibrium systems, spanning condensed matter, epidemics, earthquakes, ecology, and chemical reactions. APTs feature an absorbing state in which the system becomes entrapped, along with a transition, either continuous or discontinuous, to an active state. Understanding which physical mechanisms determine the order of these transitions represents a challenging open problem in nonequilibrium statistical mechanics.

A simple and accurate method to determine fluid-crystal phase boundaries from direct coexistence simulations.

One method for computationally determining phase boundaries is to explicitly simulate a direct coexistence between the two phases of interest. Although this approach works very well for fluid-fluid coexistences, it is often considered to be less useful for fluid-crystal transitions, as additional care must be taken to prevent the simulation boundaries from imposing unwanted strains on the crystal phase. Here, we present a simple adaptation to the direct coexistence method that nonetheless allows us to obtain highly accurate predictions of fluid-crystal coexistence conditions, assuming that a fluid-crystal interface can be readily simulated.