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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Unexpected Growth Coordinate in Large Clusters Consisting of Sulfuric Acid and C8H12O6 Tricarboxylic Acid
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Unexpected Growth Coordinate in Large Clusters Consisting of Sulfuric Acid and C8H12O6 Tricarboxylic Acid

机译：由硫酸和C8H12O6三羧酸组成的大簇中意外的生长坐标

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摘要

The exact participating compounds and especially the involvement of multifunctional organic molecules in atmospheric new particle formation remain highly uncertain. Using 3-methyl-1,2,3-butanetricarboxylic acid (MBTCA) as a representative multifunctional organic molecule, this paper investigates the formation of large atmospheric molecular clusters consisting of up to six sulfuric acid (SA) molecules and four MBTCA molecules utilizing quantum chemical methods. The formation free energies of the clusters are calculated using density functional theory with the PW91 functional and a 6-31++G(d,p) basis set. Using cluster kinetics calculations, it is identified that the lowest free energy barrier in the system is along the MBTCA coordinate and that MBTCA by itself is capable of forming new particles without the assistance of sulfuric acid, if present in sufficient concentration. Employing the Atmospheric Cluster Dynamics Code (ACDC), the new particle formation rates of the (MBTCA)(a)(SA)(b) clusters were simulated and compared to the sulfuric acid-dimethylamine system and ambient measurements. The findings suggest that new particle formation in realistic atmospheric conditions originates from two different decoupled mechanisms: One consisting purely of organic acids and the other consisting of sulfuric acid and bases.
机译：精确的参与化合物，特别是多功能有机分子在大气中的新颗粒形成中的累积仍然是高度不确定的。使用3-甲基-1,2,3-丁烷羧酸（MBTCA）作为代表性多功能有机分子，研究了由多达六种硫酸（SA）分子和使用量子的四种MBTCA分子组成的大型大气分子簇的形成化学方法。使用密度泛函理论使用PW91功能和6-31 ++ g（d，p）基础设置来计算簇的形成自由能量。使用集群动力学计算，识别出系统中最低的自由能屏障沿着MBTCA坐标，并且如果存在足够的浓度，则MBTCA本身能够形成新的颗粒，如果存在足够的浓度，则能够在没有硫酸的辅助的情况下形成新的颗粒。采用大气簇动力学代码（ACDC），模拟（MBTCA）（A）（A）（A）（A）（A）（SA）（B）簇的新粒子形成速率和与硫酸 - 二甲胺系统和环境测量相比。研究结果表明，现实大气条件中的新粒子形成来自两个不同的去耦机制：一种纯属有机酸和其他由硫酸和碱组成的机构。

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