Exotic self-assembly of hard spheres in a morphometric solvent.

The self-assembly of spheres into geometric structures, under various theoretical conditions, offers valuable insights into complex self-assembly processes in soft systems. Previous studies have utilized pair potentials between spheres to assemble maximum contact clusters in simulations and experiments. The morphometric approach to solvation free energy that we utilize here goes beyond pair potentials; it is a geometry-based theory that incorporates a weighted combination of geometric measures over the solvent accessible surface for solute configurations in a solvent. In this paper, we demonstrate that employing the morphometric model of solvation free energy in simulating the self-assembly of sphere clusters results, under most conditions, in the previously observed maximum contact clusters. Under other conditions, it unveils an assortment of extraordinary sphere configurations, such as double helices and rhombohedra. These exotic structures arise specifically under conditions where the interactions take multibody potentials into account. This investigation establishes a foundation for comprehending the diverse range of geometric forms in self-assembled structures, emphasizing the significance of the morphometric approach in this context.

Cell topology during coarsening of simulated three-dimensional dry liquid foams.

Cell topology provides a deep insight into the structure of dry liquid foams. This paper analyses the cell topology of simulated 3-dimensional monodisperse dry liquid foams through the process of coarsening, where gas slowly diffuses through the cell interfaces. The coarsened foams are polydisperse, yet show a difference in cell types to annealed, low energy foams of comparable polydispersity. These two types of foams are analysed using average face degree of the cells and a measure of combinatorial roundedness, a new concept from combinatorial topology. We see that the spectrum of cell types changes drastically through the evolution of the foam via coarsening, from cells with a face degree between 12 and 14, with many 4-, 5-, and 6-side faces, to a combination of very large cells with many faces alongside a high frequency of tetrahedra and other cells with low face degree. These results demonstrate the insight that topological methods can give into foams and other complex structures.

Robust self-assembly of nonconvex shapes in two dimensions.

We present fast simulation methods for the self-assembly of complex shapes in two dimensions. The shapes are modeled via a general boundary curve and interact via a standard volume term promoting overlap and an interpenetration penalty. To efficiently realize the Gibbs measure on the space of possible configurations we employ the hybrid Monte Carlo algorithm together with a careful use of signed distance functions for energy evaluation. Motivated by the self-assembly of identical coat proteins of the tobacco mosaic virus which assemble into a helical shell, we design a nonconvex two-dimensional model shape and demonstrate its robust self-assembly into a unique final state. Our numerical experiments reveal certain essential prerequisites for this self-assembly process: blocking and matching (i.e., local repulsion and attraction) of different parts of the boundary, and nonconvexity and handedness of the shape.