Atmospheric implications of hydration on the formation of methanesulfonic acid and methylamine clusters: A theoretical study

甲磺酸 无水的 甲胺 化学 成核 硫酸 相对湿度 分子 湿度 动力学 无机化学 物理化学 热力学 有机化学 量子力学 物理
作者
Dongping Chen,Danfeng Li,Changwei Wang,Yi Luo,Fengyi Liu,Wenliang Wang
出处
期刊:Chemosphere [Elsevier BV]
卷期号:244: 125538-125538 被引量:18
标识
DOI:10.1016/j.chemosphere.2019.125538
摘要

The effect of hydration on the formation mechanism of clusters consisting of methanesulfonic acid (MSA) and methylamine (MA) is investigated by quantum chemistry (Density Functional Theory, DFT) and kinetics simulation (Atmospheric Chemical Dynamic Code, ACDC) methods. The results showed that the process of hydration is favorable from the thermodynamic point of view, and the presence of water molecules can promote proton transfer significantly. Although MA has a significant influence on the formation rate of MSA-based clusters at the parts per trillion (ppt) levels, the effective nucleation of MSA-MA anhydrous clusters hardly seems to occur under common typical atmospheric conditions. The high concentrations of precursors ([MSA] > 6 × 107 molecules·cm-3 and [MA] > 1 ppt or [MSA] > 1 × 106 molecules·cm-3 and [MA] > 100 ppt) is necessary for the effective nucleation of the MSA-MA system. The formation rate of the MSA-MA system is enhanced significantly by hydration. The formation rate increases with the relative humidity (RH) and reached up to a factor of 2700 at RH = 40%. The formation mechanism of the hydrous system is different from the anhydrous system. The formation of (MSA)2 and (MSA)(MA) dimers is the rate-determining step of the anhydrous and hydrous systems, respectively. In addition, the growth pathway of clusters was complicated by low temperature and simplified by high humidity, respectively. In general, although humidity is a very favorable factor for the formation of the MSA-MA system, the involvement of other species (such as sulfuric acid) may be more effective to promote the nucleation of the MSA-MA system under typical atmospheric environment.
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