通过形状匹配表征复杂颗粒形态：描述符、应用和算法
Characterizing Complex Particle Morphologies Through Shape Matching: Descriptors, Applications, and Algorithms
摘要：
许多标准的结构量，如序参量和关联函数，存在于常见的凝聚态系统，如球形和棒状粒子。然而，这些结构量通常不足以表征纳米和微米尺度自组装的新兴领域中经常遇到的独特和高度复杂的结构，或涉及复杂结构的其他学科，如计算生物学。被称为“形状匹配”方法的计算机科学算法通过提供用于量化任意复杂结构对之间的相似性的鲁棒度量来对此问题提出独特的解决方案。这种成对的匹配操作，无论是隐式的还是显式的，都是粒子系统的大多数标准结构表征方案的核心。通过替代更强大的“形状描述符”到这些计划中，我们扩展其适用性，从更复杂的积木形成的结构。在这里，我们描述了几种结构表征方案和形状描述符，可用于获得各种类型的结构信息的粒子系统。我们演示了形状匹配算法的应用程序的各种示例问题，主题包括局部和全局结构识别和分类，自动相图映射，以及空间和时间的关联函数的建设。该方法适用于广泛的系统，模拟和实验，提供粒子的位置是已知的或可以准确地成像。
英文摘要：
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for characterizing the unique and highly complex structures often encountered in the emerging field of nano and microscale self-assembly, or other disciplines involving complex structures such as computational biology. Computer science algorithms known as "shape matching" methods pose a unique solution to this problem by providing robust metrics for quantifying the similarity between pairs of arbitrarily complex structures. This pairwise matching operation, either implicitly or explicitly, lies at the heart of most standard structural characterization schemes for particle systems. By substituting more robust "shape descriptors" into these schemes we extend their applicability to structures formed from more complex building blocks. Here, we describe several structural characterization schemes and shape descriptors that can be used to obtain various types of structural information about particle systems. We demonstrate the application of shape matching algorithms to a variety of example problems, for topics including local and global structure identification and classification, automated phase diagram mapping, and the construction of spatial and temporal correlation functions. The methods are applicable to a wide range of systems, both simulated and experimental, provided particle positions are known or can be accurately imaged.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
