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Soot Nanoparticles Could Partake in Nucleation of Biogenic Particles in the Atmosphere: Using Fullerene as a Model Compound

机译：烟尘纳米颗粒可参与大气中生物颗粒的成核：使用富勒烯作为模型化合物

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The detection of existence of fullerenes (C 60 and C 70 ) makes it necessary to explore whether soot nanoparticles can participate in new nanometer-sized particle formation and growth in the atmosphere. This study describes a theoretical investigation at multiple levels on the role of the fullerenes (as model compounds to represent nanoparticles of soot) in the formation of complexes with a common atmospheric nucleating precursor (sulfuric acid, SA) and a biogenic organic acid (cis-pinonic acid, CPA), as well as initial growth of nano-sized biogenic aerosols. Quantum chemical density-functional theory calculations identify the formation of stable fullerene-[CPA-SA] ternary complexes, which likely leads to an enhanced nucleation of SA with CPA. Relevant thermochemical parameters including the changes of Gibbs free energy, enthalpy, and entropy for the complex formation also support that fullerene-[CPA-SA] is most likely to be a newly formed nuclei. The sizes of the critical nucleus of the fullerene-[CPA-SA-H 2 O] systems were found to be approximately 1.3 nm by large-scale molecular dynamics simulations. This study may provide a new insight into the mechanisms underlying the formation of new particle in the atmospheric environment.
机译：对富勒烯（C 60和C 70）的存在的检测使得有必要探索煤烟纳米颗粒是否可以参与大气中新的纳米级颗粒形成和生长。这项研究描述了关于富勒烯（作为代表烟灰纳米颗粒的模型化合物）在与常见的大气成核前体（硫酸，SA）和生物源有机酸（顺式-松仁酸（CPA），以及纳米级生物气溶胶的初始生长。量子化学密度泛函理论计算确定了稳定的富勒烯-[CPA-SA]三元复合物的形成，这很可能导致SA与CPA的成核作用增强。有关热化学参数，包括复合物形成的吉布斯自由能，焓和熵的变化，也支持富勒烯-[CPA-SA]最有可能是新形成的核。通过大规模分子动力学模拟发现，富勒烯-[CPA-SA-H 2 O]系统的关键核的大小约为1.3 nm。这项研究可能为大气环境中新颗粒形成的潜在机制提供新的见解。

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