Competitive effects between heterogeneous and homogeneous nucleation during particle condensation growth process--颗粒学报PARTICUOLOGY

Yang, Z., Wei, H., Zheng, H., Hu, F., Jiang, Y., & Shao, L. (2025). Competitive effects between heterogeneous and homogeneous nucleation during particle condensation growth process. Particuology, 103, 78-87. https://doi.org/10.1016/j.partic.2025.05.011

Competitive effects between heterogeneous and homogeneous nucleation during particle condensation growth process

Zhengda Yang^a *, Han Wei^a, Hao Zheng^b, Fayang Hu^a, Ye Jiang^a, Lingyu Shao^c *

a College of New Energy, China University of Petroleum (East China), Qingdao, 266580, China
b Production and Environmental Protection Department, China Huaneng Group Co., Ltd, Beijing, 100031, China
c Science and Education Integration College of Energy and Carbon Neutralization, Zhejiang University of Technology, Hangzhou, 310014, China

10.1016/j.partic.2025.05.011

Volume 103, August 2025, Pages 78-87

Received 19 November 2024, Revised 7 May 2025, Accepted 8 May 2025, Available online 22 May 2025, Version of Record 2 June 2025.

E-mail: yzd019@upc.edu.cn; slyaimer014@zjut.edu.cn

Highlights

• Molecular dynamics were used to study particle growth in multi-component wet flue gas.

• Nucleation sites were identified during heterogeneous nucleation of H₂O on particles.

• Dominant factor of heterogeneous nucleation of H₂O on particles was explored.

• Flue gas temperature and humidity were combined to regulate particle growth.

Abstract

The principal method for improving the removal efficiency of fine particles emitted from coal-fired power plants involves the application of water vapor phase change pretreatment technology. This study utilizes molecular dynamic (MD) simulation to examine the heterogeneous nucleation process between fine particles and H₂O under conditions of multi-gas composition. Results showed that the heterogeneous nucleation and the homogeneous nucleation process of H₂O occur concurrently, with both processes engaged in a competitive relationship. The nucleation process of H₂O on particles is characterized by the formation of specific sites. In these regions, H₂O interacts strongly with the O atoms on the particle surface through hydrogen bonding, leading to preferential condensation in the vicinity of these sites. The influence of temperature on particle growth primarily involves interaction and self-diffusion processes of H₂O. As the temperature decreases, the size of particles initially increases and then decreases, reaching a maximum at 323 K. In contrast to the effects of temperature change, the influence of H₂O content on fine particulate growth is primarily characterized by the competition between homogeneous and heterogeneous nucleation of H₂O molecules. These findings, including the nucleation characteristics of fine particles and the influence mechanism of gas temperature and humidity, strengthen the theoretical system of water vapor phase change technology to promote the removal of fine particles from coal-fired flue gas, and provide theoretical support for subsequent process optimization.

Graphical abstract

Keywords

Fine particles; Molecular dynamic; Hydrogen-bonds; Gas temperature; H₂O content

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