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Propionamide participating in H2SO4-based new particle formation: a theory study
Xianwei Zhao1, Yunfeng Li1,2, Chenpeng Zuo1
1Environment Research Institute, Shandong University Qingdao 266237 P. R. China xufei@sdu.edu.cn +86-532-5863-1986.
RSC Advances
|April 15, 2022
Summary
Propionamide (PA) enhances sulfuric acid (SA)-based new particle formation (NPF) even at low concentrations. This study reveals PA
Area of Science:
- Atmospheric Chemistry
- Environmental Science
- Computational Chemistry
Background:
- Propionamide (PA) is a widespread atmospheric pollutant with potential involvement in new particle formation (NPF).
- Sulfuric acid (SA)-based NPF is a significant atmospheric process, influenced by various co-forming species.
- Understanding the role of organic molecules like PA in NPF is crucial for air quality modeling.
Purpose of the Study:
- To investigate the mechanism of PA-enhanced sulfuric acid (SA)-based new particle formation (NPF).
- To evaluate the thermodynamic favorability and formation kinetics of PA-SA clusters.
- To compare the NPF enhancement potential of PA with other known enhancers.
Main Methods:
- Utilized computational chemistry to model the formation of (PA)m(SA)n clusters (m=0-3, n=0-3).
- Employed kinetics modeling to assess cluster formation rates and degradation pathways.
- Analyzed the role of functional groups and basicity in cluster stability and formation.
Main Results:
- Formation of all PA-containing clusters was found to be thermodynamically favorable.
- The carbonyl group ([double bond, length as m-dash]O) in PA is critical for cluster stability, especially with higher PA ratios.
- PA enhances SA-based NPF at ppb levels, comparable to urban concentrations, though less potent than amines like methylamine (MA) or dimethylamine (DMA).
Conclusions:
- Propionamide (PA) acts as a thermodynamically favorable enhancer for sulfuric acid (SA)-based new particle formation (NPF).
- The carbonyl group and basicity of co-formers significantly influence PA-SA cluster formation.
- PA-SA cluster formation represents a crucial atmospheric sink for PA, comparable to its oxidation by hydroxyl (OH) radicals.
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