期刊
ENVIRONMENTAL SCIENCE & TECHNOLOGY
卷 53, 期 24, 页码 14387-14397出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.est.9b05306
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资金
- National Natural Science Foundation of China [21876024, 21677028]
- Major International (Regional) Joint Research Project [21661142001]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT_13R05]
- Programme of Introducing Talents of Discipline to Universities [B13012]
- Supercomputing Center of Dalian University of Technology, ERC [692891-DAMOCLES]
- Academy of Finland
- University of Helsinki, Faculty of Science ATMATH Project
Amines are recognized as significant enhancing species on methanesulfonic acid (MSA)-driven new particle formation (NPF). Monoethanolamine (MEA) has been detected in the atmosphere, and its concentration could be significantly increased once MEA-based postcombustion CO2 capture technology is widely implemented. Here, we evaluated the enhancing potential of MEA on MSA-driven NPF by examining the formation of MEA-MSA clusters using a combination of quantum chemical calculations and kinetics modeling. The results indicate that the -OH group of MEA can form at least one hydrogen bond with MSA or MEA in all MEA-containing clusters. The enhancing potential of MEA is higher than that of the strongest enhancing agent known so far, methylamine (MA), for MSA-driven NPF. Such high enhancing potential can be ascribed to not only the higher gas-phase basicity but also the role of the additional -OH group of MEA in increasing the binding free energy by forming additional hydrogen bonds. This clarifies the importance of hydrogen-bonding capacity from the nonamino group of amines in enhancing MSA-driven NPF. The main growth pathway for MEA-MSA clusters proceeds via the initial formation of the (MEA)1(MSA)1 cluster, followed by alternately adding one MSA and one MEA molecule, differing from the case of MA-MSA clusters.
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