🍩 Database of Original & Non-Theoretical Uses of Topology
(found 4 matches in 0.001738s)
Persistent Homology Advances Interpretable Machine Learning for Nanoporous Materials (2020)Aditi S. Krishnapriyan, Joseph Montoya, Jens Hummelshøj, Dmitriy Morozov
AbstractMachine learning for nanoporous materials design and discovery has emerged as a promising alternative to more time-consuming experiments and simulations. The challenge with this approach is the selection of features that enable universal and interpretable materials representations across multiple prediction tasks. We use persistent homology to construct holistic representations of the materials structure. We show that these representations can also be augmented with other generic features such as word embeddings from natural language processing to capture chemical information. We demonstrate our approach on multiple metal-organic framework datasets by predicting a variety of gas adsorption targets. Our results show considerable improvement in both accuracy and transferability across targets compared to models constructed from commonly used manually curated features. Persistent homology features allow us to locate the pores that correlate best to adsorption at different pressures, contributing to understanding atomic level structure-property relationships for materials design.
Revealing Key Structural Features Hidden in Liquids and Glasses (2019)Hajime Tanaka, Hua Tong, Rui Shi, John Russo
AbstractA great success of solid state physics comes from the characterization of crystal structures in the reciprocal (wave vector) space. The power of structural characterization in Fourier space originates from the breakdown of translational and rotational symmetries. However, unlike crystals, liquids and amorphous solids possess continuous translational and rotational symmetries on a macroscopic scale, which makes Fourier space analysis much less effective. Lately, several studies have revealed local breakdown of translational and rotational symmetries even for liquids and glasses. Here, we review several mathematical methods used to characterize local structural features of apparently disordered liquids and glasses in real space. We distinguish two types of local ordering in liquids and glasses: energy-driven and entropy-driven. The former, which is favoured energetically by symmetry-selective directional bonding, is responsible for anomalous behaviours commonly observed in water-type liquids such as water, silicon, germanium and silica. The latter, which is often favoured entropically, shows connections with the heterogeneous, slow dynamics found in hard-sphere-like glass-forming liquids. We also discuss the relationship between such local ordering and crystalline structures and its impact on glass-forming ability.
Multiphase Mixing Quantification by Computational Homology and Imaging Analysis (2011)Jianxin Xu, Hua Wang, Hui Fang
AbstractThe purpose of this study is to introduce a new technique for quantifying the efficiency of multiphase mixing. This technique based on algebraic topology is illustrated by using the hydraulic modeling of gas agitated reactors stirred by top lance gas injection and image analysis. The zeroth Betti numbers are used to estimate the numbers of pieces in the patterns, leading to a useful parameter to characterize the mixture homogeneity. The first Betti numbers are introduced to characterize the nonhomogeneity of the mixture. The mixing efficiency can be characterized by the Betti numbers for binary images of the patterns. This novel method may be applied for studying a variety of multiphase mixing problems in which multiphase components or tracers are visually distinguishable.