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Akademický článek

Theoretical study on the mechanisms, kinetics and risk assessment of OH radicals and Cl atom initiated transformation of HCFC-235fa in the atmosphere.

Autor: Tai-Xing Chi, Xin-Xin Li, Shuang Ni, Feng-Yang Bai, Xiu-Mei Pan, Zhen Zhao

Publikováno v: Physical Chemistry Chemical Physics (PCCP); 10/14/2024, Vol. 26 Issue 38, p24821-24832, 12p

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Theoretical insights into the gaseous and heterogeneous reactions of halogenated phenols with ˙OH radicals: mechanism, kinetics and role of (TiO2)n clusters in degradation processes

Autor: Feng-Yang Bai, Yu-Zhuo Yang, Xiang-Huan Liu, Shuang Ni, Xiu-Mei Pan, Zhen Zhao, Guo-De Li

Publikováno v: Physical Chemistry Chemical Physics. 24:26668-26683

New insights into the mechanism of ˙OH-initiated degradation and the kinetics of halogenated phenols onto (TiO2)n clusters with controllable dimensions have been provided for the first time.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::014a0198d6220d3438d60a11fd525552
https://doi.org/10.1039/d2cp02837a

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Kinetics and mechanism of OH-mediated degradation of three pentanols in the atmosphere

Autor: Mei-Yan Chen, Yi-Zhen Tang, Xiang-Huan Liu, Feng-Yang Bai, Shuang Ni, Xiu-Mei Pan, Zhen Zhao

Publikováno v: New Journal of Chemistry. 45:16543-16556

Pentanols as potential biofuels have attracted considerable interest, and thus it is of great importance to gain insights into their combustion and atmospheric chemistry. Herein, the kinetics and combustion mechanisms of 1-pentanol, 2-pentanol, and 3

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8090cc242105c14f2bb5cc74c2c3a878
https://doi.org/10.1039/d1nj01955d

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Can nitrous acid contribute to atmospheric new particle formation from nitric acid and water?

Autor: Xiu-Mei Pan, Shuang Ni, Feng-Yang Bai

Publikováno v: New Journal of Chemistry. 44:15625-15635

The structural and thermodynamic properties of the (HNO3)(HONO)(H2O)n (n = 1–6) clusters have been investigated via density functional theory on the M06-2X/6-311+G(2d,p) level. Atoms in molecules (AIM) analysis, reduced density gradient (RDG) and n

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::12998ec2bda0004b15532eec886c3f71
https://doi.org/10.1039/d0nj02992k

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New insights into 3M3M1B: the role of water in ˙OH-initiated degradation and aerosol formation in the presence of NOX (X = 1, 2) and an alkali

Autor: Shuang Ni, Zhen Zhao, Yi-Zhen Tang, Xiu-Mei Pan, Feng-Yang Bai

Publikováno v: Physical Chemistry Chemical Physics. 21:17378-17392

The oxidation mechanisms and dynamics of 3-methoxy-3-methyl-1-butanol (3M3M1B) initiated by ˙OH radicals were assessed by the density functional theory and canonical variational transition state theory. The effects of ubiquitous water on the title r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6574ced730fb14be39292134c6b79617
https://doi.org/10.1039/c9cp02793a

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Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO3 radical initiated oxidation of 4-hydroxy-3-hexanone

Autor: Feng-Yang Bai, Xiu-Mei Pan, Ning Zhang

Publikováno v: Environmental Science: Processes & Impacts. 21:2080-2092

The oxidation mechanism of 4-hydroxy-3-hexanone (CH3CH2C(O)CH(OH)CH2CH3) initiated by NO3 radicals in the nighttime is investigated systematically by applying quantum theoretical methods. According to thermodynamic research, the process of H-abstract

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5ec08368ad75dd75d4617821ccce7ad4
https://doi.org/10.1039/c9em00358d

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Metal-free catalysis for the reaction of nitrogen dioxide dimer with phenol: An unexpected favorable source of nitrate and aerosol precursors in vehicle exhaust

Autor: Feng-Yang Bai, Shuang Ni, Xiu-Mei Pan, Guang-Hui Wang, Zi-Yu Liu, Yong-Sheng Yang, Zhou Yu, Zhen Zhao

Publikováno v: Chemosphere. 291(Pt 1)

Atmospheric reaction mechanism and dynamics of phenol with nitrogen dioxide dimer were explored by the density functional theory and high-level quantum chemistry combined with statistical kinetic calculations within 220–800 K. The nitric acid and p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0599be68ee60197ab45bfbb96ec38ac
https://pubmed.ncbi.nlm.nih.gov/34710448

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Atmospheric oxidation of fluoroalcohols initiated by ˙OH radicals in the presence of water and mineral dusts: mechanism, kinetics, and risk assessment

Autor: Mei-Yan Chen, Xiu-Mei Pan, Lian Kong, Feng-Yang Bai, Zhen Zhao, Shuang Ni, Ming-Shuai Deng

Publikováno v: Physical chemistry chemical physics : PCCP. 23(23)

The transport and formation of fluorinated compounds are greatly significant due to their possible environmental risks. In this work, the ˙OH-mediated degradation of CF3CF2CF2CH2OH and CF3CHFCF2CH2OH in the presence of O2/NO/NO2 was studied by using

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df26e258b2a71a9535b0a9edd6a4a092
https://pubmed.ncbi.nlm.nih.gov/34075970

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