Evolution of local motifs and topological proximity in self-assembled quasi-crystalline phases.

ABSTRACT: Using methods from the field of topological data analysis, we investigate the self-assembly and emergence of three-dimensional quasi-crystalline structures in a single-component colloidal system. Combining molecular dynamics and persistent homology, we analyse the time evolution of persistence diagrams and particular local structural motifs. Our analysis reveals the formation and dissipation of specific particle constellations in these trajectories, and shows that the persistence diagrams are sensitive to nucleation and convergence to a final structure. Identification of local motifs allows quantification of the similarities between the final structures in a topological sense. This analysis reveals a continuous variation with density between crystalline clathrate, quasi-crystalline, and di

SUBMITTER: Cramer Pedersen M 

PROVIDER: S-EPMC7544332 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature