Coalescence is a fundamental process in gas‐phase synthesis of nanoparticles (NPs), affecting their structure and resultant properties. Various metrics are currently used to measure the degree of coalescence in atomistic simulation studies, such as the radius of the neck formed between the NPs’ centers of mass, gyration radii, sphericity, and surface area changes. A common characteristic of such metrics is that they typically require additional, often painstaking, data manipulation. Here, a new descriptor is introduced, the Overall Reduced Change in Potential Energy (ORCiPE) between initially uncoalesced and coalesced configurations. To benchmark the descriptor, its definition is analogous to that of the Overall Change in Surface Area, a common and dependable metric. When no phase transition occurred, comparison with other metrics confirms the reliability of ORCiPE in coalescing Au NPs. Considering that potential energy is a standard output property in atomistic simulations, ORCiPE is proposed as a valuable and facile coalescence metric.

中文翻译：

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势能作为纳米粒子聚结的描述符


聚结是纳米颗粒 （NP） 气相合成的基本过程，会影响其结构和合成特性。目前，在原子仿真研究中，各种指标用于测量聚结程度，例如在 NP 的质心之间形成的颈部半径、回转半径、球度和表面积变化。此类指标的一个共同特征是，它们通常需要额外的（通常是艰苦的）数据操作。在这里，引入了一个新的描述符，即初始未聚结和聚结构型之间的总势能减少变化 （ORCiPE）。为了对描述符进行基准测试，它的定义类似于表面积的整体变化，这是一个常见且可靠的指标。当没有发生相变时，与其他指标的比较证实了 ORCiPE 在聚结 Au NP 中的可靠性。考虑到势能是原子模拟中的标准输出属性，ORCiPE 被提议作为一个有价值且简单的聚结指标。