OH• + HCl Reaction at the Surface of a Water Droplet: An Ab Initio Molecular Dynamical Study,The Journal of Physical Chemistry B

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OH• + HCl Reaction at the Surface of a Water Droplet: An Ab Initio Molecular Dynamical Study
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-03-17 , DOI: 10.1021/acs.jpcb.9b11813
Subhasish Mallick ₁ , Pradeep Kumar ₁

Affiliation

The Born–Oppenheimer molecular dynamics (BOMD) simulation has been performed to investigate the dynamics of the OH^• + HCl reaction at the surface of a water droplet. The investigation suggests that the reaction occurred at the surface of the water droplet becomes almost 10 times faster than the corresponding gas-phase reaction. Besides, we have also performed the quantum mechanics/molecular mechanics calculation to calculate the unimolecular energy barrier of the reaction. The results indicate that the barrier height gets decreased by ∼0.3 kcal mol^–1 at the surface of the water droplet, which also justifies the rate enhancement suggested by the BOMD simulation. The BOMD simulation also indicates that, at equilibrium, the product Cl^• forms four hydrogen bonds with four interfacial water molecules, which stabilize the Cl^• and resist it to escape from the surface.

中文翻译：

水滴表面的OH ^• + HCl反应：从头算分子动力学研究

已经进行了Born–Oppenheimer分子动力学（BOMD）模拟，以研究水滴表面OH ^• + HCl反应的动力学。研究表明，在水滴表面发生的反应比相应的气相反应快了近十倍。此外，我们还进行了量子力学/分子力学计算，以计算反应的单分子能垒。结果表明，在水滴表面的势垒高度降低了约0.3 kcal mol ^–1，这也证明了BOMD模拟所建议的速率提高是合理的。BOMD模拟还表明，在平衡时，乘积Cl ^•与四个界面水分子形成四个氢键，从而使Cl ^•稳定并阻止其从表面逸出。

更新日期：2020-03-19

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