固角近邻方法用于球体的尺寸分散系统.
Nydia Roxana Varela-Rosales1,2,3, Michael Engel1
1Institute for Multiscale Simulation, IZNF, Friedrich-Alexander-Universität Erlangen-Nürnberg, 91058 Erlangen, Germany.
The Journal of chemical physics
|December 12, 2025
概括
我们开发了SANNR,这是一种用于准确识别颗粒模拟中最近邻居的新方法,特别是对于具有不同颗粒大小的混合物. 这种方法增强了结构分析和复杂系统中的相变检测.
科学领域:
- 计算物理学的计算物理.
- 材料科学是一种材料科学.
- 统计力学就是统计力学.
背景情况:
- 准确的近邻识别对于基于粒子的模拟至关重要.
- 像Voronoi和固角近邻 (SANN) 等现有的无参数方法与不同大小的粒子混合物作斗争.
- 可靠的邻居检测是分析局部结构和相位过渡的关键.
研究的目的:
- 介绍SANNR,一个包含粒子半径的通用SANN算法,用于对尺寸敏感的邻居检测.
- 评估SANNR的性能与多散系统中已建立的方法相比.
- 为了证明SANNR在分析复杂相结晶中的实用性.
主要方法:
- 通过将粒子半径整合到固角标准中,开发了SANNR.
- 将SANNR与Voronoi,Laguerre和SANN在二进制和尺寸分散球体混合物中进行比较.
- 使用瓦瑟斯坦距离指标进行定量比较.
- 应用SANNR研究AB13阶段的结晶.
主要成果:
- SANNR准确地检测到尺寸分散混合物的邻居,与尺寸意识的拉古埃尔图片密切匹配.
- 它保留了SANN算法的几何连续性特征.
- 在AB13阶段结晶中,SANNR改善了局部债券定向顺序和全球对称性出现的检测.
结论:
- SANNR提供了一个强大的,无参数的方法,用于在多分散和多组件系统中检测最近邻居.
- 它为先进的粒子模拟分析提供了一个流和可扩展的框架.
- 这种方法增强了对复杂材料和相变的研究.
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