Malonic acid (MOA) is one of the main dicarboxylic acids in aerosols. Some field observations and experiments have revealed that malonic acid may be involved in new particle formation (NPF) events. However, there are few reports on the mechanism of atmospheric cluster formation involving MOA. In this study, high-precision quantum chemical calculations and dynamics simulations were used to investigate the mechanism by which MOA participates in a sulfuric acid (SA) - dimethylamine (DMA) multicomponent system. The most stable molecular structures show that MOA can form relatively stable clusters with the SA-DMA system by hydrogen bonding and proton-transfer interactions. Compared with the results of the CERN-CLOUD experiments, the formation rate of the SA-MOA-DMA system is between those of SA-DMA-W and SA–NH₃–W systems at high concentration of DMA. This means that nucleation of the ternary SA-MOA-DMA system cannot be ignored in atmospheric aerosol nucleation. It was also found that temperature was crucial to the formation rate of the SA-MOA-DMA system. The strong inverse relationship of the formation rate and temperature indicates that if the temperature decreases the ternary SA-MOA-DMA system becomes increasingly important in NPF events.

丙二酸 (MOA) 是气溶胶中的主要二元羧酸之一。一些实地观察和实验表明，丙二酸可能与新粒子形成 (NPF) 事件有关。然而，关于MOA的大气团簇形成机制的报道很少。在这项研究中，高精度量子化学计算和动力学模拟被用来研究 MOA 参与硫酸 (SA)-二甲胺 (DMA) 多组分系统的机制。最稳定的分子结构表明，MOA 可以通过氢键和质子转移相互作用与 SA-DMA 系统形成相对稳定的簇。与 CERN-CLOUD 实验结果相比，SA-MOA-DMA 系统的形成速率介于 SA-DMA-W 和 SA-NH _{3 之间}–W 系统在高 DMA 浓度下。这意味着在大气气溶胶成核中不能忽略三元 SA-MOA-DMA 系统的成核。还发现温度对 SA-MOA-DMA 系统的形成速率至关重要。形成速率和温度的强反比关系表明，如果温度降低，三元 SA-MOA-DMA 系统在 NPF 事件中变得越来越重要。