Article
Energy & Fuels
Tam V. -T. Mai, Huy D. Nguyen, Phuong-Dong Nguyen, Hieu T. Nguyen, O. My Na, Triet H. -M. Le, Lam K. Huynh
Summary: This work computationally reports a detailed kinetic mechanism of the OH-initiated reaction of 1,3-cyclopentadiene (CPDN) in different temperatures and pressures. The study provides a thermodynamically consistent mechanism and resolves discrepancies between calculations and experiments.
Article
Environmental Sciences
Maissa A. Adi, Mohammednoor Altarawneh
Summary: This study aims to understand the impact of hydrofluoroethers on the atmosphere. By examining the decomposition products and atmospheric fate of perfluoro methyl vinyl ether and perfluoro ethyl vinyl ether, it is found that they act as greenhouse gases. The atmospheric lifetimes and photochemical ozone creation potentials are calculated.
ATMOSPHERIC ENVIRONMENT
(2023)
Article
Chemistry, Physical
Loc T. Nguyen, Uyen N-P. Tran, Tam V-T. Mai, Trang T. Nguyen, Lam K. Huynh
Summary: This study investigates the chemical transformation of vinyl butyrate (VB) initiated by OH radicals in the atmosphere. The results show that H-abstraction from C-beta is the dominant reaction at low temperatures. The study also characterizes the secondary reactions and identifies NO2 as a new environmental concern.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Tam V-T Mai, Thi T-D Nguyen, Hieu T Nguyen, Trang T Nguyen, Lam K Huynh
Summary: The comprehensive kinetic mechanism of the aniline + OH reaction has been theoretically reported, with the abstraction of hydrogen from the NH2 moiety prevailing over OH addition on aniline. The temperature-dependent behavior shows a U-shaped pattern, with weakly positive pressure dependence at low temperatures, and it is recommended to include P1 and 12 in atmospheric photolysis-related models.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Environmental Sciences
Zhezheng Ding, Yayi Yi, Wenxing Wang, Qingzhu Zhang
Summary: Chrysene, a recalcitrant polycyclic aromatic hydrocarbon, undergoes atmospheric degradation initiated by OH radical, generating toxic oxygenated and nitro products. The study reveals the rate constant and atmospheric lifetime of chrysene in reaction with OH radical.
Article
Engineering, Environmental
Loc T. Nguyen, Gia-Huy L. Hoang, Uyen N. -P. Tran, Tam V. -T. Mai, Huy D. Nguyen, Lam K. Huynh
Summary: This study presents a theoretical kinetic mechanism for the oxidation of Hymexazol by OH radicals, as well as the subsequent reactions of its main products with O2 and NO. The results can be used for modeling and simulation of N-heterocycle-related applications under atmospheric and combustion conditions. The study also suggests that Hymexazol may be a persistent organic pollutant in the troposphere.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Maria de los A. Garavagno, Federico J. Hernandez, Rafael A. Jara-Toro, Genesys Mahecha, Javier A. Barrera, Raul A. Taccone, Gustavo A. Pino
Summary: The degradation process of cyclobutanol by hydroxyl radical under atmospheric conditions was studied, and the reaction mechanism and rate coefficient were determined using experimental and theoretical methods. The identification of reaction products in clean and NOx-contaminated atmospheres was performed, and the atmospheric implications were discussed.
ATMOSPHERIC ENVIRONMENT
(2022)
Article
Environmental Sciences
Long Chen, Yu Huang, Yonggang Xue, Zhihui Jia, Wenliang Wang
Summary: This study investigates the oxidation mechanisms of hydroxyalkyl hydroperoxides (HHPs) under atmospheric conditions using quantum chemical and kinetics modeling methods. The calculations show that H abstraction from the -OOH group is the dominant pathway in the OH-initiated oxidation of HHPs, and the barrier height slightly increases with the number of methyl groups. The study also reveals the removal pathways and dissociation processes of HHPs in pristine and urban environments.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Physical
Zhezheng Ding, Xiujun Wang, Yayi Yi, Xinxi Huo, Wenxing Wang, Qingzhu Zhang
Summary: This study investigated the atmospheric oxidation of triphenylene and found that the main products are nitro-PAHs and oxygenated PAHs, which helps analyze the environmental fate and risk of triphenylene.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Xue-Mei Chen, Hao-Ran Li, Lai Feng, Hao-Tong Wang, Xu-Hui Sun
Summary: Four methods were used to predict the chemical reactivity of polycyclic aromatic hydrocarbons (PAHs) attacked by different radicals. The results showed that two of the methods were able to accurately predict the transformation products of PAHs, while the other two methods failed to predict the transformation products of fused PAHs containing five-membered rings.
Article
Chemistry, Multidisciplinary
Thomas Golin Almeida, Theo Kurten
Summary: The reaction mechanism and fate of cyclic imine 1,2,3,6-tetrahydropyrazine (THPyz) upon oxidation by OH radicals were studied using quantum chemistry and theoretical kinetics methods. The major reaction steps involve H-abstraction from a carbon adjacent to the amine nitrogen, leading to the formation of a second imine function. The calculated yields of potentially hazardous products are low but non-negligible. Additionally, it was found that the aminyl radical formed from OH radical addition to the imine carbon undergoes C-C bond scission, leading to the formation of an imidic acid. These findings are important for understanding the oxidative processes of THPyz and similar compounds in the atmosphere.
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Chemistry, Physical
Shengming Wang, Fanghan Sun, Xiujun Wang, Yuanyuan Wei, Lei Li, Wei Wang, Ruiming Zhang, Zhezheng Ding, Juan Dang, Fei Xu, Wengxing Wang, Xinxi Huo, Qingzhu Zhang, Qiao Wang
Summary: The degradation of DDT in the atmosphere results in the formation of oxygenated DDT and nitrated DDT, which include phenolic compounds, dialdehyde, epoxides, and nitrooxy-DDT. The rate constants for the reactions of DDT with OH and NO3 radicals are 1.16 x 10(-11) cm(3) molecule(-1) s(-1) and 2.19 x 10(-14) cm(3) molecule(-1) s(-1), respectively, at a temperature of 298 K. The lifetime of DDT, determined by its reactions with OH and NO3 radicals, is 8.1 hours.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Engineering, Environmental
Jiali Shen, Wiebke Scholz, Xu-Cheng He, Putian Zhou, Guillaume Marie, Mingyi Wang, Ruby Marten, Mihnea Surdu, Birte Rorup, Rima Baalbaki, Antonio Amorim, Farnoush Ataei, David M. Bell, Barbara Bertozzi, Zoe Brasseur, Lucia Caudillo, Dexian Chen, Biwu Chu, Lubna Dada, Jonathan Duplissy, Henning Finkenzeller, Manuel Granzin, Roberto Guida, Martin Heinritzi, Victoria Hofbauer, Siddharth Iyer, Deniz Kemppainen, Weimeng Kong, Jordan E. Krechmer, Andreas Kuerten, Houssni Lamkaddam, Chuan Ping Lee, Brandon Lopez, Naser G. A. Mahfouz, Hanna E. Manninen, Dario Massabo, Roy L. Mauldin, Bernhard Mentler, Tatjana Mueller, Joschka Pfeifer, Maxim Philippov, Ana A. Piedehierro, Pontus Roldin, Siegfried Schobesberger, Mario Simon, Dominik Stolzenburg, Yee Jun Tham, Antonio Tome, Nsikanabasi Silas Umo, Dongyu Wang, Yonghong Wang, Stefan K. Weber, Andre Welti, Robin Wollesen de Jonge, Yusheng Wu, Marcel Zauner-Wieczorek, Felix Zust, Urs Baltensperger, Joachim Curtius, Richard C. Flagan, Armin Hansel, Ottmar Moehler, Tuukka Petaja, Rainer Volkamer, Markku Kulmala, Katrianne Lehtipalo, Matti Rissanen, Jasper Kirkby, Imad El-Haddad, Federico Bianchi, Mikko Sipila, Neil M. Donahue, Douglas R. Worsnop
Summary: This study demonstrates that gas-phase MSA production increases with decreasing temperature and the updated DMS oxidation mechanism reveals higher MSA yields than previously predicted. The impact of NOx is found to be less significant compared to temperature.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Physics, Multidisciplinary
Jonte R. Hance, Sabine Hossenfelder, Tim N. Palmer
Summary: Bell's theorem is often cited as evidence that quantum mechanics violates local causality and cannot be explained by hidden variables theory. However, this is only true if the hidden variables theory satisfies the assumption of Statistical Independence. The existence of correlations between measurement settings and hidden variables, which determine measurement outcomes, has been interpreted as violations of Statistical Independence. This interpretation is problematic and may be physically ambiguous or incorrect. This study proposes the concept of supermeasured theory as a possible explanation for the violation of Statistical Independence without requiring correlations between hidden variables and measurement settings.
FOUNDATIONS OF PHYSICS
(2022)
Article
Chemistry, Physical
Saber Safari Balsini, Abolfazl Shiroudi, Farhad Hatamjafari, Ehsan Zahedi, Khalil Pourshamsian, Ahmad Reza Oliaey
Summary: The degradation of chlorotrifluoroethylene (CTFE) by OH· was studied using density functional theory (DFT). The reaction pathways and rate constants were calculated, and it was found that the reaction with C-beta atom had a higher energy release. The main pathway was the addition of OH· to the beta-carbon, forming a stable species. The subsequent reactions involved the addition of O2 to the OH group, resulting in the formation of stable products in an oxidative atmosphere.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yuan Sha, Theodore S. Dibble
CHEMICAL PHYSICS LETTERS
(2016)
Article
Chemistry, Physical
Theodore S. Dibble, Abraham C. Schwid
CHEMICAL PHYSICS LETTERS
(2016)
Article
Chemistry, Physical
Yuge Jiao, Theodore S. Dibble
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Editorial Material
Chemistry, Physical
Theodore S. Dibble
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Khoa T. Lam, Curtis J. Wilhelmsen, Abraham C. Schwid, Yuge Jiao, Theodore S. Dibble
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Khoa T. Lam, Curtis J. Wilhelmsen, Theodore S. Dibble
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Multidisciplinary
Dorra Khiri, Florent Louis, Ivan Cernusak, Theodore S. Dibble
ACS EARTH AND SPACE CHEMISTRY
(2020)
Article
Chemistry, Physical
Sonia Taamalli, Michal Pitonak, Theodore S. Dibble, Ivan Cernusak, Florent Louis
Summary: The structures, vibrational frequencies, and model IR spectra of the monohydrates of oxygenated mercury compounds were theoretically studied. BrHgNO2-H2O was identified as the most stable complex with a hydration fraction of around 5%.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Weiyao Gu, Theodore S. Dibble
Summary: We developed a chemical kinetic model to study the electron beam irradiation of methane and conducted simulations at different dose rates. The concentrations of stable products, radicals, and ions were monitored over time, and the influence of dose rate on product yields was analyzed.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
(2022)
Article
Chemistry, Physical
Rongrong Wu, Pedro J. Castro, Cameron Gaito, Kyle Beiter, Theodore S. Dibble, Chuji Wang
Summary: This study reports the experimental determination of the absolute rate constant for the reaction of BrHg with NO. The results suggest that the reaction leads to mercury reduction rather than mercury oxidation. Additionally, molecular oxygen significantly quenches the LIF signal of BrHg.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Pedro J. Castro, Vladimir Kello, Ivan Cernusak, Theodore S. Dibble
Summary: Mercury is emitted to the atmosphere as gaseous Hg(0) and enters ecosystems through vegetation uptake. The redox chemistry of atmospheric mercury strongly influences its fate and global biogeochemical cycling.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Rongrong Wu, Chuji Wang, Theodore S. Dibble
CHEMICAL PHYSICS LETTERS
(2020)
Article
Chemistry, Physical
Yuge Jiao, Theodore S. Dibble
JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Environmental Sciences
Hannah M. Horowitz, Daniel J. Jacob, Yanxu Zhang, Theodore S. Dibble, Franz Slemr, Helen M. Amos, Johan A. Schmidt, Elizabeth S. Corbitt, Eloise A. Marais, Elsie M. Sunderland
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2017)