Interaction of the NH2 Radical with the Surface of a Water Droplet

Journal of the American Chemical Society
Jie ZhongXiao Cheng Zeng

Abstract

We present a comprehensive computational study of NH2 (radical) solvation in a water nanodroplet. The ab initio Born-Oppenheimer molecular dynamics simulation shows that NH2 tends to accumulate at the air-water interface. The hydrogen-bonding analysis shows that compared to the hydrogen bond of HNH··OH2, the hydrogen bond of HOH··NH2 is the dominant interaction between NH2 and water. Due to the loose hydrogen-bonding network formed between NH2 and the droplet interface, the NH2 can easily move around on the droplet surface, which speeds up the dynamics of NH2 at the air-water interface. Moreover, the structural analysis indicates that the NH2 prefers an orientation such that both N atom and one of its H atoms interact with the water droplet, while the other H atom is mostly exposed to the air. As a result, the NH2 radical becomes more accessible for reaction at the water interface. More importantly, the solvation of NH2 modifies the amplitude of vibration of the N-H bond, thereby affecting the Mulliken charges and electrophilicity of NH2. As such, reactive properties of the NH2 are altered by the droplet interface, and this can either speed up reactions or allow other reactions processes to occur in the atmosphere. Hence, the s...Continue Reading

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Citations

Jun 10, 2016·The Journal of Chemical Physics·Ross D HoehnIvan Gladich
Aug 11, 2016·Journal of the American Chemical Society·Chongqin ZhuXiao Cheng Zeng
May 5, 2017·Angewandte Chemie·Jie ZhongXiao C Zeng
Jun 9, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Quanzi YuanYa-Pu Zhao
Aug 2, 2017·Physical Chemistry Chemical Physics : PCCP·Fan JinYuchen Ma
Apr 14, 2019·Angewandte Chemie·Jie ZhongJoseph S Francisco
Dec 24, 2019·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Kamila KočíRadim Žebrák
Jun 9, 2019·Annual Review of Physical Chemistry·J ZhongJoseph S Francisco
Oct 4, 2017·Chemical Science·Manoj KumarXiao C Zeng
Nov 12, 2020·Physical Chemistry Chemical Physics : PCCP·Sohag BiswasBryan M Wong
Mar 10, 2020·The Journal of Physical Chemistry. B·Subhasish Mallick, Pradeep Kumar
Mar 23, 2018·Journal of the American Chemical Society·Manoj KumarJoseph S Francisco
Apr 11, 2018·Accounts of Chemical Research·Jie ZhongXiao Cheng Zeng
Jan 21, 2020·Journal of the American Chemical Society·Jie ZhongJoseph S Francisco
Mar 10, 2018·The Journal of Physical Chemistry. a·Manoj KumarJoseph S Francisco
Oct 31, 2017·Journal of the American Chemical Society·Jie ZhongXiao Cheng Zeng
Oct 1, 2020·Journal of the American Chemical Society·Jie ZhongJoseph S Francisco
Apr 25, 2018·Journal of the American Chemical Society·Manoj KumarJoseph S Francisco

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