Exotic self-assembly of hard spheres in a morphometric solvent

• 成果类型: Article
• 署名作者: Spirandelli, Ivan; Coles, Rhoslyn; Friesecke, Gero; Evans, Myfanwy E.
• 署名单位: University of Potsdam; Technical University of Berlin; Technische Universitat Chemnitz; Technical University of Munich
• 刊物名称: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
• ISSN/ISSBN: 0027-11637
• DOI: 10.1073/pnas.2314959121
• 发表日期: 2024-04-09
• 关键词: energy; clusters; chains

摘要

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 geometrybased 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.