Article
Chemistry, Physical
Jun Zhao, Yongjin Wang, Biao Zhou, Huiting Bian
Summary: This work presents a comprehensive theoretical study on the OH-initiated combustion chemical kinetics and atmospheric degradation mechanism of C4F9N using high-level quantum chemical methods and RRKM/master-equation theory. The study shows that at low temperatures, the OH addition to C4F9N dominates the kinetics, while at high temperatures and pressures, the beta-scission channels of C-C bonds become competitive and play a lead role. Additionally, the complex degradation pathways of C4F9N through reactions with various oxides were investigated, and the atmospheric lifetime of C4F9N was evaluated.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(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
Chemistry, Physical
Xiang-Huan Liu, Feng-Yang Bai, Ting-Ting Meng, Shuang Ni, Zhen Zhao
Summary: This study investigated the atmospheric transformation mechanism and degradation kinetics of CH3I and CH3CH2I mediated by (OH)-O-center dot radical using MP2 and CCSD(T) methods. The results revealed three reaction mechanisms and identified H-abstraction channels as the main degradation pathways for CH3I and CH3CH2I. The rate constants and branching ratios of each reaction were calculated, showing the contribution of tunneling effect at low temperatures. The theoretical rate constants agreed well with experimental values, and the atmospheric lifetimes of CH3I and CH3CH2I were evaluated to be 81.51 and 26.07 days. The subsequent evolution mechanism indicated the formation of HCHO, CH3CHO, and I-atom as the main transformation end-products. This study provides insights into the diurnal conversion and environmental implications of iodinated alkanes.
Article
Chemistry, Physical
Xiaoxiao Lin, Rongrong Hu, Ziji Ma, Hao Yue, Zuoying Wen, Cuihong Zhang, Christa Fittschen, Weijun Zhang, Xiaofeng Tang
Summary: The Cl-initiated oxidation of methacrolein under NOx-free conditions was investigated using experimental and theoretical methods. The photoionization mass spectra confirmed the presence of key species involved in the reaction. The reaction mechanism and kinetics were studied to provide insights into the oxidation process.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Bohak Yoon, Gregory A. Voth
Summary: In this study, the reaction mechanisms responsible for carbamate formation during CO2 capture by amino acid ionic liquids were investigated using explicit ab initio molecular dynamics. The results revealed a two-step reaction pathway involving the formation of a zwitterion and a kinetically facile intermolecular proton transfer. The enhanced intermolecular interaction between the zwitterion and serine was found to significantly reduce the free-energy barriers, facilitating the proton transfer and governing the overall CO2 capture mechanism. This work provides valuable insight into the mechanistic and kinetic features of these reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Review
Engineering, Chemical
Solrun Johanne Vevelstad, Vanja Buvik, Hanna K. Knuutila, Andreas Grimstvedt, Eirik Falck da Silva
Summary: The chemical stability of aqueous amines is crucial to reduce risks related to operation, cost and environment. Current research on amine degradation lacks standardized methods and understanding of which components to search for. This work provides an overview of the current status of amine degradation research and recommendations for further study.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Jae Hyung Kim, Hyunsung Jang, Gwangsu Bak, Woong Choi, Hyewon Yun, Eunchong Lee, Dongjin Kim, Jiwon Kim, Si Young Lee, Yun Jeong Hwang
Summary: This research discovered a cation-insensitive single atom nickel catalyst that exhibits high CO selectivity and activity in different capturing solutions, providing new insights into selective catalyst design for the electroconversion of captured CO2 in universal media.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
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
Chemistry, Physical
Guido N. Rimondino, Ana G. Iriarte, Fabio E. Malanca
Summary: Ethyl pyruvate, a bifunctional aliphatic ester derived from pyruvic acid, is widely used in industries such as pharmaceuticals, food, agrochemicals, and materials, which has a significant impact on the atmosphere. The reaction kinetics of ethyl pyruvate with chlorine atoms at 298 K and atmospheric pressure were determined, and a rate coefficient of (3.8±0.6) x 10-12 cm3 molec-1 s-1 was obtained. Several degradation products were identified, and a degradation mechanism was proposed based on these products and computational studies.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Sergey A. Legkov, Galina N. Bondarenko, Julia V. Kostina, Eduard G. Novitsky, Stepan D. Bazhenov, Alexey V. Volkov, Vladimir V. Volkov
Summary: This study focused on aqueous solutions of Monoethanolamine (MEA) which are commonly used for CO2 removal from flue and oil gases. By combining experimental and theoretical methods of vibrational spectroscopy, the research analyzed the structural and energy characteristics of MEA-water associates and their ability to interact and retain carbon dioxide. The influence of temperature and MEA concentration on the structural changes of the associates was also investigated. The analysis of theoretical and experimental vibrational spectra helped identify the bands responsible for the formation of CO2 sorbing associates.
Article
Polymer Science
Fang Yu, Tian Ma, Wenbin Liang, Ming Lei
Summary: N-acyloxyamine is an excellent radical initiator for controlled degradation of polypropylene (PP), with CR-76 being one of the most important ones. Experiments showed that 2 wt% CR-76 caused significant degradation and reduction in molecular weight of PP. Density functional theory calculations revealed that the N-O bond cleavage of enol-CR-76 results in the generation of nitrogen and (CH2COO)-C radicals, which play important roles in the degradation process. Small molecule radicals produced, such as CH3COO, (CH3)(2)CH, and (CH3)(2)CHCH2, showed higher activity in the hydrogen abstraction of PP compared to other radicals generated. Additionally, NO, NOO, and ROO radicals were found to be important in the radical coupling and beta-scission of PP, providing new insights into the controlled degradation process and offering theoretical guidelines for the design of new N-acyloxyamine radical initiators for polymer degradation.
JOURNAL OF APPLIED POLYMER SCIENCE
(2023)
Article
Environmental Sciences
Jingwen Xue, Fangfang Ma, Jonas Elm, Jingwen Chen, Hong-Bin Xie
Summary: This study investigated the oxidation mechanism of indole in the atmosphere, revealing the reaction pathways of indole with reactive oxygen radicals and confirming that these reactions do not produce carcinogenic nitrosamines.
ATMOSPHERIC CHEMISTRY AND PHYSICS
(2022)
Review
Chemistry, Multidisciplinary
Jonas Elm, Daniel Ayoubi, Morten Engsvang, Andreas Buchgraitz Jensen, Yosef Knattrup, Jakub Kubecka, Conor J. Bready, Vance R. Fowler, Shannon E. Harold, Olivia M. Longsworth, George C. Shields
Summary: This article comprehensively reviews the quantum chemical studies on atmospheric cluster formation involving organic compounds and suggests a cluster of functional groups approach to identify the potential structure of organic compounds involved in atmospheric new particle formation. Further investigations are needed for cluster formation involving complex multi-functional organic accretion products.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2023)
Article
Engineering, Environmental
Yumin Li, Tzung-May Fu, Jian Zhen Yu, Xu Feng, Lijuan Zhang, Jing Chen, Suresh Kumar Reddy Boreddy, Kimitaka Kawamura, Pingqing Fu, Xin Yang, Lei Zhu, Zhenzhong Zeng
Summary: This study developed the first global simulation of atmospheric levoglucosan, considering its chemical degradation in the atmosphere. The research found that aqueous-phase oxidation, heterogeneous oxidation, gas-phase oxidation, as well as dry and wet deposition are the main sinks of atmospheric levoglucosan. Statistical parametrizations were developed using model results to improve the accuracy of quantitative aerosol source apportionment using levoglucosan measurements.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Nicola Tasinato, Nadjib Rais, Zoi Salta
Summary: In this study, the gas-phase hydrogen abstraction reaction of 1,2-dichloro-1,1-difluoroethane (CH2ClCClF2) with OH and Cl radicals was investigated using density functional theory methods. The mechanism and kinetics of the degradation entrance channels of CH2ClCClF2 were elucidated using cost-effective ab initio triple-slash dual-level direct dynamics. The calculated rate constants for the H-abstraction reactions by OH and Cl radicals were in excellent agreement with the available experimental data.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Environmental Sciences
Misbah Uddin, Jingwen Chen, Xianliang Qiao, Run Tian, Minghua Zhu
SCIENCE OF THE TOTAL ENVIRONMENT
(2020)
Article
Chemistry, Medicinal
Zhongyu Wang, Jingwen Chen, Huixiao Hong
CHEMICAL RESEARCH IN TOXICOLOGY
(2020)
Article
Environmental Sciences
Wenjing Han, Hongyu Sun, Siyu Zhang, Qing Zhao, Xuejiao Zhang, Yuqin Ma, Jingwen Chen, Haibo Li
Article
Environmental Sciences
Yan Wang, Meijun Bao, Feng Tan, Zhenping Qu, Yuwei Zhang, Jingwen Chen
ENVIRONMENTAL POLLUTION
(2020)
Article
Engineering, Environmental
Zihao Fu, Hong-Bin Xie, Jonas Elm, Xirui Guo, Zhiqiang Fu, Jingwen Chen
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2020)
Article
Environmental Sciences
Tingting Wang, Hong-Bin Xie, Zhiquan Song, Junfeng Niu, De-Li Chen, Deming Xia, Jingwen Chen
JOURNAL OF ENVIRONMENTAL SCIENCES
(2020)
Article
Environmental Sciences
Jianchen Zhao, Yangjian Zhou, Chao Li, Qing Xie, Jingwen Chen, Guangchao Chen, Willie J. G. M. Peijnenburg, Ya-nan Zhang, Jiao Qua
SCIENCE OF THE TOTAL ENVIRONMENT
(2020)
Article
Engineering, Environmental
Zhongyu Guo, Jieqiong Wang, Xi Chen, Feifei Cui, Tingting Wang, Chengzhi Zhou, Guobao Song, Siyu Zhang, Jingwen Chen
Summary: The study investigated the photochemical characteristics of S-DOM extracted from coastal seawaters and found that S-DOM accelerates the photodegradation of OMPs mainly through (DOM)-D-3*. Furthermore, the impact of mariculture on S-DOM influences the generation of (DOM)-D-3*, affecting the efficiency of photodegradation.
Article
Environmental Sciences
Fangfang Ma, Hong-Bin Xie, Mingxue Li, Sainan Wang, Renyi Zhang, Jingwen Chen
Summary: This study investigated the atmospheric oxidation mechanism and kinetics of tertiary amines using computational methods, focusing on trimethylamine (TMA) and triethylamine (TEA) as proxies. The results showed that the N-containing peroxy radicals play a key role in the oxidation of TMA and TEA, with a unique autoxidation mechanism observed for TMA compared to TEA. However, the TEA system may compete with a pathway dissociating into fragmental products.
Article
Engineering, Environmental
Yangjian Zhou, Fangyuan Cheng, Dongyang He, Ya-nan Zhang, Jiao Qu, Xin Yang, Jingwen Chen, Willie J. G. M. Peijnenburg
Summary: This study investigated the effects of UV/chlorine treatment on the photophysical and photochemical properties of DOM using Suwannee River fulvic acid (SRFA) and Suwannee River natural organic matter (SRNOM) as representatives. The results showed that increasing chlorine dosage led to decreased absorbance of the two DOM samples and changes in their aromaticity, molecular weight, and electron-donating capacity. The quantum yields of excited triplet state of DOM, singlet oxygen, and hydroxyl radicals first decreased and then increased with increasing chlorine dosages in the UV/chlorine systems due to different reaction pathways. This study provides insights into the dynamic roles of DOM in the photodegradation of micropollutants.
Article
Engineering, Environmental
Yaling Wang, Yi Huang, Puyu Xi, Xianliang Qiao, Jingwen Chen, Xiyun Cai
Summary: This study provides empirical evidence for the interrelated effects of natural soils components and target TPHs on persulfate oxidation of TPHs, demonstrating that such interrelation forms the basis of a predictive model with high accuracy for persulfate oxidation.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Lihao Su, Ya Wang, Zhongyu Wang, Siyu Zhang, Zijun Xiao, Deming Xia, Jingwen Chen
Summary: Layered black phosphorus (BP) has great potential in various fields, but the interactions and parameters of BP adsorption with organics are lacking. In this study, molecular dynamic and density functional theory were used to calculate the energy and equilibrium constants of organics adsorbed onto BP. Gaseous phase adsorption was found to be more favorable than aqueous phase, and the affinity of aromatics to BP was similar to graphene. The established polyparameter linear free energy relationship model effectively predicted the adsorption capacity of organics onto BP.
Article
Environmental Sciences
Ya Yang, Yan Wang, Feng Tan, Zihao Zhang, Timothy F. M. Rodgers, Jingwen Chen
SCIENCE OF THE TOTAL ENVIRONMENT
(2020)
Review
Infectious Diseases
Huaijun Xie, Jing Du, Jingwen Chen
Article
Environmental Sciences
Xuehua Li, Tian Tian, Xiaochen Shang, Ruohan Zhang, Huaijun Xie, Xuejian Wang, Hanwei Wang, Qing Xie, Jingwen Chen, Kiwao Kadokami
ENVIRONMENTAL HEALTH PERSPECTIVES
(2020)
