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Interaction of oxalic acid with methylamine and its atmospheric implications

Yu Hong, Yi-Rong Liu, Hui Wen, Shou-Kui Miao, Teng Huang, Xiu-Qiu Peng, Shuai Jiang, Ya-Juan Feng, Wei Huang
RSC advances 2018 v.8 no.13 pp. 7225-7234
aerosols, ammonia, methylamine, oxalic acid, thermodynamics
Oxalic acid, which is one of the most common dicarboxylic acids, is expected to be an important component of atmospheric aerosols. However, the contribution of oxalic acid to the generation of new particles is still poorly understood. In this study, the structural characteristics and thermodynamics of (C₂H₂O₄)(CH₃NH₂)ₙ (n = 1–4) were investigated at the PW91PW91/6-311++G(3df,3pd) level of theory. We found that clusters formed by oxalic acid and methylamine are relatively stable, and the more the atoms participating in the formation of a ring-like structure, the more stable is the cluster. In addition, via the analysis of atmospheric relevance, it can be revealed that clusters of (C₂H₂O₄)(CH₃NH₂)ₙ (n = 1–4) have a noteworthy concentration in the atmosphere, which indicates that these clusters could be participating in new particle formation. Moreover, by comparison with (H₂C₂O₄)(NH₃)ₙ (n = 1–6) species, it can be seen that oxalic acid is more readily bound to methylamine than to ammonia, which promotes nucleation or new particle formation. Finally, the Rayleigh scattering properties of clusters of (C₂H₂O₄)(CH₃NH₂)ₙ (n = 1–4) were investigated for the first time to determine their atmospheric implications.