Related papers: Patchy Particles Design: From Floppy Modes to Slop…
Quantitative computational models play an increasingly important role in modern biology. Such models typically involve many free parameters, and assigning their values is often a substantial obstacle to model development. Directly measuring…
The synthesis of complex materials through the self-assembly of particles at the nanoscale provides opportunities for the realization of novel material properties. However, the inverse design process to create experimentally feasible…
Inverse Patchy Colloids (IPCs) differ from conventional patchy particles because their patches repel (rather than attract) each other and attract (rather than repel) the part of the colloidal surface that is free of patches. These…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
Patchy colloidal platelets with convex, non-spherical shapes have been realized with different materials at length scales ranging from nanometers to microns. While the assembly of these hard shapes tends to maximize edge-to-edge contacts,…
We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We…
Context. A porous and/or fractal description can generally be applied where particles have undergone coagulation into aggregates. Aims. To characterise finite-sized, porous and fractal particles and to understand the possible limitations of…
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue…
While colloids are promising building blocks for the self-assembly of materials with novel microstructures, their numerous tunable parameters inhibit brute force searching for appropriate parameter combinations that yield self-assembly of a…
We calculate the configurational entropy of hard particles confined in a cavity using Monte Carlo integration. Multiple combinations of particle and cavity shapes are considered. For small numbers of particles $N$, we show that the entropy…
The surface curvature of membranes, interfaces, and substrates plays a crucial role in shaping the self-assembly of particles adsorbed on these surfaces. However, little is known about the interplay between particle anisotropy and surface…
Biomolecular condensates are formed via liquid-liquid phase separation of proteins, often together with nucleic acids, typically driven by interactions between low-affinity binding sites. The computational study of such condensates that…
Assembly of protein complexes like virus shells, the centriole, the nuclear pore complex or the actin cytoskeleton is strongly determined by their spatial structure. Moreover it is becoming increasingly clear that the reversible nature of…
We study collections of point masses which move freely along the real line and stick together when they collide via perfectly inelastic collisions. We quantify the way particles stick together and explain how to associate a probability…
Designing reconfigurable materials based on deformable nanoparticles (NPs) hinges on an understanding of the energetically-favored shapes these NPs can adopt. Using simulations, we show that hollow, deformable patchy NPs tailored with…
A simple model for functionalized disordered porous media is proposed and the effects of confinement on self-association, percolation and phase behavior of a fluid of patchy particles are studied. The media is formed by a randomly…
Adaptive quantum design identifies the best broken-symmetry configurations of atoms and molecules that enable a desired target function response. In this work, numerical optimization is used to design atomic clusters with specified…
Mutually repelling particles form spontaneously ordered clusters when forced into confinement. The clusters may adopt similar spatial arrangements even if the underlying particle interactions are contrastingly different. Here we demonstrate…
Empty liquids represent a wide class of materials whose constituents arrange in a random network through reversible bonds. Many key insights on the physical properties of empty liquids have originated almost independently from the study of…
We consider a physical system comprising discrete massive particles on the real line whose trajectories interact via perfectly inelastic collision, also known as sticky particles. It turns out that polygons formed in a convex "cumulative…