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A density functional theory study of the molecular interactions between a series of amides and sulfuric acid

机译：一系列酰胺与硫酸分子相互作用的密度泛函理论研究

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摘要

Amides, a class of nitrogen-containing organic pollutants in the atmosphere, may affect the formation of atmospheric aerosols by the interactions with sulfuric acid. Here, the molecular interactions of sulfuric acid with formamide, methylformamide, dimethylformamide, acetamide, methylacetamide and dimethylacetamide was investigated by density functional theory. Geometry optimization and Gibbs free energy calculation were carried out at M06-2X/6-311++G(3df,3pd) level. The results indicate that the addition of amides to H2SO4 might have a promoting effect on atmospheric new particle formation at 298.15 K and 1 atm. In the initial stage of new particle formation, the binding capacity of amides and sulfuric acid is stronger than ammonia, but weaker than methylamine. It is worth noting that the trans-methylacetamide could have similar capabilities of stabilizing sulfuric acid as dimethylamine. In the presence of water, amides are found to only have a weak enhancement capability on new particle formation. In addition, we can infer from evaporation rate that the small molecule clusters of formamide and sulfuric acid may be more energetically favorable than macromolecule clusters. (C) 2018 Published by Elsevier Ltd.
机译：酰胺是大气中的一类含氮有机污染物，可通过与硫酸的相互作用影响大气气溶胶的形成。在此，通过密度泛函理论研究了硫酸与甲酰胺，甲基甲酰胺，二甲基甲酰胺，乙酰胺，甲基乙酰胺和二甲基乙酰胺的分子相互作用。在M06-2X / 6-311 ++ G（3df，3pd）水平上进行了几何优化和吉布斯自由能计算。结果表明，向H2SO4中添加酰胺可能对298.15 K和1 atm的大气新颗粒形成有促进作用。在新颗粒形成的初期，酰胺和硫酸的结合能力强于氨，但弱于甲胺。值得注意的是，反式甲基乙酰胺具有与二甲胺类似的稳定硫酸的能力。在水的存在下，发现酰胺对新颗粒的形成仅具有弱的增强能力。另外，我们可以从蒸发速率中推断出甲酰胺和硫酸的小分子簇比大分子簇在能量上更有利。 （C）2018由Elsevier Ltd.发布

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