Monte Carlo simulations of patch models with applications to soft matter

SK Gaughran and JM Rickman and J Haaga and JD Gunton, SOFT MATTER, 16, 8628-8638 (2020).

DOI: 10.1039/d0sm01110j

Patch models have been employed to describe anisotropic interactions in disparate soft matter systems. In this work, we present a unified study of a patch model to explore particle self-assembly in both monodisperse and polydisperse systems, with applications to both proteins and colloids. In the first case, we obtained a temperature-density phase diagram for a model of the protein polyglutamine from Monte Carlo simulations. These simulations evinced clusters in the gas phase and,viaa comparison with the corresponding coarse-grained PLUM model for this system, we verified that dense clustering in the gas phase falls into the supersaturation region of the saturation curve. In the second case, we have investigated the effect of size polydispersity on the phase behavior of binary colloidal mixtures. It was found that the width of gas-liquid phase coexistence increases with increasing polydispersity and that, in addition to the aforementioned particle clustering, small particles decorate patches on large particles, thereby creating large- particle bridges. Our aim is to compare and contrast self-assembly in these two prototypical systems.

Return to Publications page