Abstract Field observations in a marine atmospheric environment imply the occurrence of significant concentrations of dimethylamine (DMA) and diethylamine (DEA) as well as methanesulfonic acid (MSA) in particulate formation. Among these particulates, studies on the interaction of MSA with DMA are well known; however, fundamental studies relating to the environmental impact of DEA on aerosol formation and its nucleation ability relative to the known ones are lacking. In this research, quantum chemical calculations and cluster kinetic modeling were used to analyze the aerosol formation potential of the reaction of DEA with MSA. Structural and thermodynamic evidence demonstrate a strong clustering stability in the processes of new particle formation (NPF). Driven by proton transfer, the clusters exhibit a low free-energy barrier distributed along the diagonal. The results of cluster kinetic analysis indicate that the aerosol formation potential of the MSA-DEA system at the parts per trillion (ppt) level is inferior to that of sulfuric acid (SA)–DMA, and slightly superior to that of SA–methylamine (MA) but far superior to that of MSA–DMA, implying a relatively strong nucleation capability for MSA-DEA system. This result implies that the MSA-DEA system plays a potentially significant role in NPF in the marine environment.

中文翻译：

---

甲磺酸-二乙胺络合物大气分子簇的形成及其大气意义

摘要 海洋大气环境中的实地观察表明，微粒形成中存在显着浓度的二甲胺 (DMA) 和二乙胺 (DEA) 以及甲磺酸 (MSA)。在这些颗粒中，关于 MSA 与 DMA 相互作用的研究是众所周知的；然而，缺乏关于 DEA 对气溶胶形成的环境影响及其相对于已知的成核能力的基础研究。在本研究中，使用量子化学计算和簇动力学模型来分析 DEA 与 MSA 反应的气溶胶形成潜力。结构和热力学证据表明在新粒子形成 (NPF) 过程中具有很强的聚类稳定性。在质子转移的驱动下，簇表现出沿对角线分布的低自由能势垒。聚类动力学分析结果表明，MSA-DEA系统在万亿分之一（ppt）水平的气溶胶形成潜力不如硫酸（SA）-DMA，略优于SA-甲胺（ MA) 但远优于 MSA-DMA，这意味着 MSA-DEA 系统具有相对较强的成核能力。这一结果意味着 MSA-DEA 系统在海洋环境中的 NPF 中发挥着潜在的重要作用。意味着 MSA-DEA 系统具有相对较强的成核能力。这一结果意味着 MSA-DEA 系统在海洋环境中的 NPF 中发挥着潜在的重要作用。意味着 MSA-DEA 系统具有相对较强的成核能力。这一结果意味着 MSA-DEA 系统在海洋环境中的 NPF 中发挥着潜在的重要作用。