碘酸——比碘酸更有效的成核前体,Physical Chemistry Chemical Physics

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碘酸——比碘酸更有效的成核前体
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-05-10 , DOI: 10.1039/d2cp00302c
Shaobing Zhang ₁ , Shuning Li _{1,

2} , An Ning ₁ , Ling Liu ₁ , Xiuhui Zhang ₁

Affiliation

碘酸 (HIO ₂ ) 是一种重要的碘含氧酸，可能在海洋区域新颗粒的形成中发挥重要作用 (He et al. , Science , 2021, 371 , 589–595)。然而，HIO ₂的成核机制仍然知之甚少。在此，通过结合量子化学计算和大气集群动力学代码 (ACDC) 模拟来研究HIO ₂在不同大气条件下的自成核。结果表明，HIO ₂可以通过氢键和卤素键形成相对稳定的分子簇，HIO ₂的自成核是通过依次加入HIO来进行的。₂或基于 HIO₂的小型集群。此外，为了更好地说明HIO₂在海洋区域新粒子形成（NPF）中的作用，我们将其成核特性与碘酸（HIO₃）的成核特性进行了比较，碘酸是海洋区域重要的含碘成核前体。我们发现虽然[HIO₂ ]低于[HIO_{3 ]，但HIO}₂自_{成核的团簇形成率高于HIO 3}自成核的成簇率，这表明HIO₂分子是一个更比 HIO₃分子有效的成核前体。因此，HIO_{2的自成核}可能成为海洋区域 NPF 最重要的来源之一，这可以为解释在这些区域观察到的密集 NPF 事件提供潜在的理论证据。

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Iodous acid – a more efficient nucleation precursor than iodic acid

Iodous acid (HIO₂), a vital iodine oxyacid, potentially plays an important role in the formation of new particles in marine areas (He et al., Science, 2021, 371, 589–595). However, the nucleation mechanism of HIO₂ is still poorly understood. Herein, the self-nucleation of HIO₂ under different atmospheric conditions is investigated by a combination of quantum chemical calculations and the Atmospheric Cluster Dynamics Code (ACDC) simulations. The results indicate that HIO₂ can form relatively stable molecular clusters through hydrogen bonds and halogen bonds, and the self-nucleation of HIO₂ proceeds by sequential addition of HIO₂ or HIO₂-based small clusters. Besides, in order to better illustrate the role of HIO₂ in new particle formation (NPF) in marine areas, we compare its nucleation properties with those of iodic acid (HIO₃), a significant iodine-containing nucleation precursor in marine regions. We find that the cluster formation rate of the self-nucleation of HIO₂ is higher than that of the self-nucleation of HIO₃ although [HIO₂] is lower than [HIO₃], which indicates that the HIO₂ molecule is a more efficient nucleation precursor than the HIO₃ molecule. Therefore, the self-nucleation of HIO₂ could become one of the most important sources for NPF in marine areas, which could provide potential theoretical evidence for explaining the intensive NPF events observed in these areas.

更新日期：2022-05-10

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