Microscopic Insights Into the Formation of Methanesulfonic Acid–Methylamine–Ammonia Particles Under Acid-Rich Conditions
Liu, M., Myllys, N., Han, Y., Wang, Z., Chen, L., Liu, W., & Xu, J. (2022). Microscopic Insights Into the Formation of Methanesulfonic Acid–Methylamine–Ammonia Particles Under Acid-Rich Conditions. Frontiers in Ecology and Evolution, 10, Article 875585. https://doi.org/10.3389/fevo.2022.875585
Published inFrontiers in Ecology and Evolution
Liu, Min |
Liu, Wei |
© 2022 the Authors
Understanding the microscopic mechanisms of new particle formation under acid-rich conditions is of significance in atmospheric science. Using quantum chemistry calculations, we investigated the microscopic formation mechanism of methanesulfonic acid (MSA)–methylamine (MA)–ammonia (NH3) clusters. We focused on the binary (MSA)2n-(MA)n and ternary (MSA)3n-(MA)n-(NH3)n, (n = 1–4) systems which contain more acid than base molecules. We found that the lowest-energy isomers in each system possess considerable thermodynamic and dynamic stabilities. In studied cluster structures, all bases are protonated, and they form stable ion pairs with MSA, which contribute to the charge transfer and the stability of clusters. MA and NH3 have a synergistic effect on NPF under acid-rich conditions, and the role of NH3 becomes more remarkable as cluster size increases. The excess of MSA molecules does not only enhance the stability of clusters, but provides potential sites for further growth.
PublisherFrontiers Media SA
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Additional information about fundingThis work was supported by the Zhejiang Provincial Natural Science Foundation of China (No. LQ20B030002), and the National Natural Science Foundation of China (Nos. 12075211, 11975206, and 11875236).
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