Efficient generation of large-scale non-equilibrium distributions of particles

Abstract

This work presents an efficient algorithm for generating statistically representative microstructures of particulate composites in periodic representative volume elements. The Swelling and Random Migration (SRM) algorithm combines collective particle rearrangements with an adaptive cell-based neighbor-search scheme, enabling near-linear computational scaling for low to intermediate volume fractions and allowing simulations with up to $10^7$ particles in two and three dimensions. SRM offers great flexibility, allowing the controlled generation of both equilibrium-like and strongly non-equilibrium particle arrangements. The method is readily extendable to non-spherical inclusions; this capability is demonstrated by modeling thin circular platelets and generating qualitatively distinct platelet microstructures, including highly interconnected "house-of-cards" networks and metastable quasi-nematic domains. The results highlight the importance of microstructural arrangement in structure-property relationships and establish SRM as a powerful tool for generating realistic, diverse, and computationally accessible particle configurations for composite material modeling.