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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydration of the Sulfuric Acid?Methylamine Complex and Implications for Aerosol Formation
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Hydration of the Sulfuric Acid?Methylamine Complex and Implications for Aerosol Formation

机译：硫酸？甲胺络合物的水合及其对气溶胶形成的影响

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The binary H_2SO_4?H_2O nucleation is one of the most important pathways by which aerosols form in the atmosphere, and the presence of ternary species like amines increases aerosol formation rates. In this study, we focus on the hydration of a ternary system of sulfuric acid (H_2SO_4), methylamine (NH_2CH_3), and up to six waters to evaluate its implications for aerosol formation. By combining molecular dynamics (MD) sampling with high-level ab initio calculations, we determine the thermodynamics of forming H_2SO_4(NH_2CH_3)(H_2O)_n, where n = 0?6. Because it is a strong acid?base system, H_2SO_4?NH_2CH_3 quickly forms a tightly bound HSO_4~??NH_3CH_3~+ complex that condenses water more readily than H_2SO_4 alone. The electronic binding energy of H_2SO_4?NH_2CH_3 is ?21.8 kcal mol~(?1) compared with ?16.8 kcal mol~(?1) for H_2SO_4?NH_3 and ?12.8 kcal mol~(?1) for H_2SO_4?H_2O. Adding one to two water molecules to the H_2SO_4?NH_2CH_3 complex is more favorable than adding to H_2SO_4 alone, yet there is no systematic difference for n ≥ 3. However, the average number of water molecules around H_2SO_4?NH_2CH_3 is consistently higher than that of H_2SO_4, and it is fairly independent of temperature and relative humidity.
机译：H_2SO_4→H_2O二元成核是大气中形成气溶胶的最重要途径之一，三元物质（如胺）的存在增加了气溶胶的形成速率。在这项研究中，我们集中于硫酸（H_2SO_4），甲胺（NH_2CH_3）和最多六个水的三元系统的水化作用，以评估其对气溶胶形成的影响。通过结合分子动力学（MD）采样与高级从头计算，我们确定了形成H_2SO_4（NH_2CH_3）（H_2O）_n的热力学，其中n = 0？6。由于H_2SO_4→NH_2CH_3是强酸基体系，因此它快速形成紧密结合的HSO_4〜ΔNH_3CH_3〜+络合物，比单独的H_2SO_4更易于冷凝水。 H_2SO_4→NH_2CH_3的电子结合能为〜21.8 kcal mol〜（？1），而H_2SO_4→NH_3为？16.8 kcal mol〜（？1），H_2SO_4？H_2O为？12.8 kcal mol〜（？1）。向H_2SO_4？NH_2CH_3配合物中添加一到两个水分子比单独添加H_2SO_4更有利，但n≥3则没有系统性差异。但是，H_2SO_4？NH_2CH_3周围的平均水分子数始终高于H_2SO_4，它与温度和相对湿度无关。

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