Molecular dynamics study of water molecules nucleation for fine particle removal: Effects of wettability and aggregation modes and comparison with experiment

Abstract

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.