发表机构
University of Milan; Karlsruhe Institute of Technology; Delft University of Technology（米兰大学; 卡尔斯鲁厄理工学院; 代尔夫特理工大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究开发了名为pySNOW的Python工具套件，用于纳米世界原子结构表征，助力纳米颗粒等纳米物体的计算材料科学研究及合理设计。
AI 中文摘要
在计算材料科学中，数值模拟是揭示原子尺度过程不可或缺的工具。对于纳米世界的构建单元，如纳米颗粒和纳米合金，原子模拟能提供其在不同条件下行为的详细洞察。这些模拟可用于研究形成与生长机制、输运现象、化学物理稳定性及化学反应（包括催化过程）。为阐明纳米物体特有的复杂结构-性能关系，关键在于开发全局和局部尺度下对其原子结构的鲁棒且具洞察力的表征。此类描述加深了我们对纳米颗粒行为的理解，并在计算机模拟中指导其针对目标应用的合理设计方面发挥关键作用。
英文摘要
In computational materials science, numerical simulations are indispensable tools for revealing atomic-scale processes. For building blocks of the nanoworld, such as nanoparticles and nanoalloys, atomistic simulations provide detailed insight into their behaviour under diverse conditions. These simulations enable the study of formation and growth mechanisms, transport phenomena, chemophysical stability, and chemical reactions, including catalytic processes. To unravel the complex structure--property relationships that characterise nanoobjects, it is crucial to develop robust and insightful representations of their atomistic structure at global and local scales. Such descriptions enhance our understanding of nanoparticle behaviour and play a key role in guiding their rational design in silico for targeted applications.
Comments6 pages, 1 figure
