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

Xu, J., Zhang, Z., Lv, L., Zhang, Y., Xie, Y., & Chu, H. (2024). Molecular dynamics study of water molecules nucleation for fine particle removal: Effects of wettability and aggregation modes and comparison with experiment. Particuology, 91, 106-117. https://doi.org/10.1016/j.partic.2024.02.005

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

Junchao Xu^a, Zhipeng Zhang^a, Li Lv^b, Yunfei Zhang^a, Yiming Xie^a, Huaqiang Chu^a *

a School of Energy and Environment, Anhui University of Technology, Maanshan, 243002, China
b College of Mechanical and Electrical Engineering, China Jiliang University, Hangzhou, 310018, China

10.1016/j.partic.2024.02.005

Volume 91, August 2024, Pages 106-117

Received 6 December 2023, Revised 25 February 2024, Accepted 27 February 2024, Available online 15 March 2024, Version of Record 21 March 2024.

E-mail: hqchust@ahut.edu.cn

Highlights

• Nucleation and growth of water clusters on the surface of particles are explained at the molecular level.

• Nucleation sites and nucleation characteristics of water molecules condensation are obtained.

• Nucleation of water molecules is preferentially occurred at the interface.

• A new nucleation path different from classical nucleation is proposed.

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.

Graphical abstract

Keywords

Heterogeneous nucleation; Water molecule; Wettability; Aggregation modes; Molecule dynamics

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