Information Content of Hierarchical n-Point Polytope Functions for Quantifying and Reconstructing Disordered Systems

Abstract: Disordered systems are ubiquitous in physical, biological and material sciences. Examples include liquid and glassy states of condensed matter, colloids, granular materials, porous media, composites, alloys, packings of cells in avian retina and tumor spheroids, to name but a few. A comprehensive understanding of such disordered systems requires, as the first step, systematic quantification, modeling and representation of the underlying complex configurations and microstructure, which is generally very challenging to achieve. Recently, we introduce a set of hierarchical statistical microstructural descriptors, i.e., the n-point polytope functions Pn, which are derived from the standard n-point correlation functions Sn, and successively include higher-order n-point statistics of the morphological features of interest in a concise, explainable, and expressive manner. Here we investigate the information content of the Pn functions via optimization-based realization rendering. This is achieved by successively incorporating higher order Pn functions up to n = 8 and quantitatively assessing the accuracy of the reconstructed systems via un-constrained statistical morphological descriptors (e.g., the lineal-path function). We examine a wide spectrum of representative random systems with distinct geometrical and topological features. We find that generally, successively incorporating higher order Pn functions, and thus, the higher-order morphological information encoded in these descriptors, leads to superior accuracy of the reconstructions. However, incorporating more Pn functions into the reconstruction also significantly increases the complexity and roughness of the associated energy landscape for the underlying stochastic optimization, making it difficult to convergence numerically.