Propionamide participating in H2SO4-based new particle formation: a theory study

• Published in: RSC advances 2021-01, Vol.11 (1), p.493-500
• Main Authors: Zhao, Xianwei, Li, Yunfeng, Zuo, Chenpeng, Sun, Yanhui, Xu, Fei, Nadykto, Alexey B, Du, Lin, Xu, Yisheng, Zhang, Qingzhu, Wang, Wenxing
• Format: Article
• Language: English
• Subjects: Amides; Atmospheric models; Basicity; Boundary conditions; Chemistry; Clustering; Collision rates; Computational chemistry; Evaporation rate; Gibbs free energy; Monomers; Oxidation; Pollutants; Sulfuric acid
• ISSN: 2046-2069
• DOI: 10.1039/d0ra09323h

Propionamide (PA), an important pollutant emitted into the atmosphere from a variety of sources, is abundant in many areas worldwide, and could be involved in new particle formation (NPF). In this study, the enhancement of the H2SO4 (SA)-based NPF by PA was evaluated through investigating the formation mechanism of (PA)m(SA)n (m = 0–3 and n = 0–3) clusters using computational chemistry and kinetics modeling. Our study proved that the formation of all the PA-containing clusters is thermodynamically favorable. Furthermore, the =O group in PA plays an important role in the clusters with more PA than SA, and the basicity of bases exerts a greater influence with an increasing amount of SA. We demonstrate that although the enhancing potential of PA is lower than that of the strongest enhancers of SA-based NPF such as methylamine (MA) and dimethylamine (DMA), PA can enhance the SA-based NPF at the parts per billion (ppb) level, which is typical for concentrations of C3-amides in, for example, urban Shanghai (China). The monomer evaporation is the dominant degradation pathway for the (PA)m(SA)n clusters, which differs from that of the SA–DMA system. The formation rate of PA-containing clusters is comparable to the rate coefficients for PA oxidation by hydroxyl (OH) radicals, indicating that participating in the SA-based NPF is a crucial sink for PA.