The synergistic effect of organic and inorganic sulfonic acids promotes new particle formation

Yuemeng Ji; Ziqi Wu; Jiaxin Wang; Xiaohui Ma; Qiuju Shi; Weiyong Luo; Yongpeng Ji; Yanpeng Gao; Taicheng An

doi:10.1016/j.scitotenv.2023.163611

The synergistic effect of organic and inorganic sulfonic acids promotes new particle formation

Sci Total Environ. 2023 Aug 25:888:163611. doi: 10.1016/j.scitotenv.2023.163611. Epub 2023 May 11.

Authors

Yuemeng Ji¹, Ziqi Wu¹, Jiaxin Wang¹, Xiaohui Ma¹, Qiuju Shi¹, Weiyong Luo¹, Yongpeng Ji¹, Yanpeng Gao², Taicheng An¹

Affiliations

¹ Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Institute Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou 510006, China; Guangzhou Key Laboratory of Environmental Catalysis and Pollution Control, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006, China.
² Guangdong-Hong Kong-Macao Joint Laboratory for Contaminants Exposure and Health, Guangdong Key Laboratory of Environmental Catalysis and Health Risk Control, Institute Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou 510006, China; Guangzhou Key Laboratory of Environmental Catalysis and Pollution Control, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou 510006, China. Electronic address: gaoyp2016@gdut.edu.cn.

PMID: 37172835
DOI: 10.1016/j.scitotenv.2023.163611

Abstract

New particle formation (NPF) represents a significant source of aerosol particles in the atmosphere; however, the NPF mechanisms remain uncertain, hindering the understanding and assessment of its environmental effects. Hence, we investigated the nucleation mechanisms in multicomponent systems including two inorganic sulfonic acids (ISAs), two organic sulfonic acids (OSAs), and dimethylamine (DMA) by combining quantum chemical (QC) calculations and molecular dynamics (MD) simulations, and evaluated the comprehensive effect of ISAs and OSAs on DMA-driven NPF. The QC results showed that the (Acid)₂(DMA)₀_-₁ clusters were strongly stable, and the (ISA)₂(DMA)₁ clusters exhibited higher stability than the (OSA)₂(DMA)₁ clusters because ISAs (sulfuric and sulfamic acids) provided more H-bonds and stronger proton transfer than OSAs (methanesulfonic and ethanesulfonic acids). ISAs readily engaged in dimer formation, whereas the stability of trimer clusters was mainly regulated by the synergistic effects of ISAs and OSAs. OSAs participated in cluster growth earlier than ISAs. Our results revealed that ISAs promote cluster formation, whereas OSAs facilitate the growth of clusters. The synergistic effect of ISAs and OSAs should be further investigated in areas with high [OSAs]: [ISAs].

Keywords: Clusters; Multicomponent system; New particle formation; Nucleation mechanism; Synergistic effect.