Water vapor nucleation on particle's surface plays an important role in dust removal, cloud formation, and particle measurement. However, the selectivity of nucleation sites and the nucleation characteristic of water molecule on the particle's surface are still unclear, especially for the aggregated particles. In this paper, the effects of particle wettability and aggregation modes on the selectivity of nucleation sites and the nucleation characteristics were investigated using molecular dynamics simulation. The results were compared with our earlier experimental findings. It illustrates how the contact angle of clusters, the growth velocity, and the growth duration are all influenced by the interaction coefficient between water and particles. Moreover, the nucleation sites of water molecules on the particle aggregation surface exhibit a definite selectivity. The primary indicator of this selectivity is the preferential nucleation of water molecules at the interfaces of linear chain aggregation particles, at the inner side of non-linear chain aggregation particles, and at the centers of ring aggregation. These results are in good agreement with our previous experimental findings. More significantly, additional research has revealed that subcritical-size clusters typically aggregate on two-particle surfaces spacing when the spacing smaller than the critical cluster size.

中文翻译：

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水分子成核去除细颗粒的分子动力学研究：润湿性和聚集模式的影响以及与实验的比较

颗粒表面的水蒸气成核在除尘、云形成和颗粒测量中起着重要作用。然而，颗粒表面成核位点的选择性和水分子的成核特性仍不清楚，特别是对于聚集颗粒。本文利用分子动力学模拟研究了颗粒润湿性和聚集模式对成核位点选择性和成核特性的影响。结果与我们之前的实验结果进行了比较。它说明了团簇的接触角、生长速度和生长持续时间如何受到水和颗粒之间的相互作用系数的影响。而且，水分子在颗粒聚集表面的成核位点表现出一定的选择性。这种选择性的主要指标是水分子在线性链聚集颗粒的界面、非线性链聚集颗粒的内侧以及环聚集中心处优先成核。这些结果与我们之前的实验结果非常吻合。更重要的是，其他研究表明，当间距小于临界簇尺寸时，亚临界尺寸簇通常聚集在两个粒子表面间距上。