On the phase behavior of hard aspherical particles

We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the fluid-solid coexistence pressures of both shape-polydisperse and monodisperse systems of aspherical hard particles. We find that when particles are sufficiently isotropic, the coexistence pressure can be predicted from a linear relation involving the product of two simple geometric parameters characterizing the asphericity of the particles. Finally, our results allow us to gain direct insight into the crystallizability limits of these systems by rationalizing empirical data obtained for analogous monodisperse systems.Comment: 5 pages, 3 figures. Published in the Journal of Chemical Physic

Crystallization of hard aspherical particles

We use numerical simulations to study the crystallization of monodisperse systems of hard aspherical particles. We find that particle shape and crystallizability can be easily related to each other when particles are characterized in terms of two simple and experimentally accessible order parameters: one based on the particle surface-to-volume ratio, and the other on the angular distribution of the perturbations away from the ideal spherical shape. We present a phase diagram obtained by exploring the crystallizability of 487 different particle shapes across the two-order-parameter spectrum. Finally, we consider the physical properties of the crystalline structures accessible to aspherical particles, and discuss limits and relevance of our results.Comment: 4 pages, 3 figures. Published in the Journal of Chemical Physics

Exploiting classical nucleation theory for reverse self-assembly

In this paper we introduce a new method to design interparticle interactions to target arbitrary crystal structures via the process of self-assembly. We show that it is possible to exploit the curvature of the crystal nucleation free-energy barrier to sample and select optimal interparticle interactions for self-assembly into a desired structure. We apply this method to find interactions to target two simple crystal structures: a crystal with simple cubic symmetry and a two-dimensional plane with square symmetry embedded in a three-dimensional space. Finally, we discuss the potential and limits of our method and propose a general model by which a functionally infinite number of different interaction geometries may be constructed and to which our reverse self-assembly method could in principle be applied.Comment: 7 pages, 6 figures. Published in the Journal of Chemical Physic

Mechanism of membrane tube formation induced by adhesive nanocomponents

We report numerical simulations of membrane tubulation driven by large colloidal particles. Using Monte Carlo simulations we study how the process depends on particle size, concentration and binding strength, and present accurate free energy calculations to sort out how tube formation compares with the competing budding process. We find that tube formation is a result of the collective behavior of the particles adhering on the surface, and it occurs for binding strengths that are smaller than those required for budding. We also find that long linear aggregates of particles forming on the membrane surface act as nucleation seeds for tubulation by lowering the free energy barrier associated to the process