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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Guanidine: A Highly Efficient Stabilizer in Atmospheric New-Particle Formation
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Guanidine: A Highly Efficient Stabilizer in Atmospheric New-Particle Formation

机译：胍：大气新粒子形成中的高效稳定剂

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摘要

The role of a strong organobase, guanidine, in sulfuric acid-driven new-particle formation is studied using state-of-the-art quantum chemical methods and molecular cluster formation simulations. Cluster formation mechanisms at the molecular level are resolved, and theoretical results on cluster stability are confirmed with mass spectrometer measurements. New-particle formation from guanidine and sulfuric acid molecules occurs without thermodynamic barriers under studied conditions, and clusters are growing close to a 1:1 composition of acid and base. Evaporation rates of the most stable clusters are extremely low, which can be explained by the proton transfers and symmetrical cluster structures. We compare the ability of guanidine and dimethylamine to enhance sulfuric acid-driven particle formation and show that more than 2000-fold concentration of dimethylamine is needed to yield as efficient particle formation as in the case of guanidine. At similar conditions, guanidine yields 8 orders of magnitude higher particle formation rates compared to dimethylamine. Highly basic compounds such as guanidine may explain experimentally observed particle formation events at low precursor vapor concentrations, whereas less basic and more abundant bases such as ammonia and amines are likely to explain measurements at high concentrations.
机译：使用最先进的量子化学方法和分子簇形成模拟研究了强大的有机脱酶的作用胍，硫酸驱动的新颗粒形成。分子水平的簇形成机制是解决的，并且通过质谱仪测量确认了聚类稳定性的理论结果。来自胍和硫酸分子的新颗粒形成而没有在研究条件下的热力学屏障，并且簇越来越高于1：1的酸和碱的组成。最稳定的簇的蒸发速率极低，这可以通过质子转移和对称集群结构来解释。我们比较胍和二甲胺以增强硫酸驱动的颗粒形成的能力，表明需要2000倍的二甲胺浓度，以产生与胍的情况一样有效的颗粒形成。在类似条件下，与二甲胺相比，胍产生8个颗粒形成速率的8个级。高碱性化合物，如胍可以在低前体蒸汽浓度下进行实验观察到的颗粒形成事件，而氨和胺如氨和胺的碱性和更丰富的碱可能在高浓度下解释测量。

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