Theoretical calculation and experiment was one of the three research orientations proposed by academician Wenxing Wang at the beginning of the establishment of Environmental Research Institute of Shandong University in 2003. Academician Wang expects to study environmental problems with theoretical chemistry method, and the combination of theoretical calculation and experiment has always been his goal. The establishment of Environmental Theoretical Chemistry and Experimentation Institute has laid a solid foundation for the experimental studies. At present, theoretical calculation method has be successfully applied to environmental chemistry study. Combining with the corresponding laboratory simulation study, extensive research on atmospheric chemical reaction, liquid phase reaction, enzymatic reaction, interfacial reaction and molecular structure-activity relationship studies have been conducted.
Research orientations
(1) Formation and degradation mechanism of dioxins;
(2) Degradation mechanisms of typical pesticides in the environment (chemical degradation and enzyme-catalyzed degradation);
(3) The microscopic mechanism of atmospheric oxidation of volatile organic compounds and aerosol nucleation;
(4) Degradation mechanism of brominated flame retardants;
(5) Atmospheric transformation of PAHs and formation mechanism of Nitro-PAHs;
(6) Degradation mechanism of new PPCPs pollutants;
(7) Microscopic mechanism of heterogeneous reaction of nitrogen oxides on the surface of sea salt particles;
(8) Prediction model and mechanism of acute toxicity of organics to aquatic organisms;
(9) Biological effects and environmental processes of particulate pollutants;
(10) Interaction mechanism between typical environmental pollutants and key human macromolecules (DNA, proteins, etc.);
(11) Distribution of microorganisms in atmospheric fine particles and their health effects;
(12) Heterogeneous reaction of aerosols
Research Projects
The Environmental Theoretical Chemistry and Experimentation Institute has undertaken 2 key projects of national Natural Science Foundation of China, 2 sub-projects of “973” Project, 1 sub-project of “863” project, more than 30 general projects of National Natural Science Foundation of China, 2 projects of Shandong Outstanding Youth Fund, 2 projects of New Century Outstanding talents of ministry of Education and so on, with a total funds of over 25 million.
Research output
More than 200 academic papers have been published in authoritative journals (Environ. Sci. & Technol., Atmos. Chem. Phys., Sci. Total Environ., Atmos. Environ., Chemosphere, Environ. Pollut.) in the field of environmental science. Among them, 14 papers were published in Environ. Sci. & Technol.
Students cultivation
One winner for National 100 Excellent Doctoral Thesis, one winner for Academic New Talent Award of ministry of Education, eight winner for National Scholarship, four winner for Graduate Students Innovation Fund, six graduate students for joint-supervision with well-known universities abroad.
Principle members
At present, the Institute has nine teachers, five Professors, three Associate Professors and one Lecturer, including one Academician of the Chinese Academy of Engineering, one Taishan Mountain Scholar, two Outstanding Talents of the New Century and two Shandong Outstanding Youth. At present, 50 graduate students in the institute, and more than 40 have graduated from the institute.
Teaching staff
Academician Wenxing Wang, Prof. Qingzhu Zhang, Prof. Lin Du, Prof. Xiaomin Sun, Prof. Maoxia He, Prof. Wei Jang, Associate Professor Fei Xu, Associate Professor Yanwei Li, Dr. Lei Ding.
Representative research projects
1. Study on the effects of biointerfaces on the deposition of carbon nanoparticle using artificial biofilms (General Project of national Natural Science Foundation of China, 690,000 Yuan, 2018-2021, Prof. Wei Jiang)
2. Quantum chemistry study on nucleation mechanism of acidic Gas under synergistic action of organic amines and ammonia gas in the atmosphere (General project of National Natural Science Foundation of China, 715,000 Yuan, 2017-2020, Academician Wenxing Wang)
3. Interface reaction of secondary organic aerosols and its action mechanism in haze formation (Key Support Project of the National Natural Science Foundation of China, 2.62 million Yuan, 2017-2020, Prof. Lin Du)
4. Atmospheric reaction of volatile organic compounds (Fund for Outstanding Youth in Natural Science of Shandong Province, 600,000 Yuan, 2017-2020, Prof. Lin Du)
5. Experimental detection and theoretical research of active halogen free radical complex (General Project of National Natural Science Foundation of China, 800,000 Yuan, 2016-2019, Prof. Lin Du)
6. Degradation mechanism of Polychlorinated biphenyls (PCBs) with the participation of biological enzymes (General Project of National Natural Science Foundation of China, 828,000 Yuan, 2016-2019, Prof. Qingzhu Zhang)
7. Study on heterogeneous reaction mechanism of polycyclic aromatic hydrocarbons on the surface of atmospheric particulate matter (General Project of National Natural Science Foundation of China, 900,000 Yuan, 2015-2018, Academician Wenxing Wang)
8. Transinjury DNA synthesis mechanism of polycyclic aromatic hydrocarbon-DNA adducts with the participation of Y Family DNA polymerase (National Natural Science Foundation of China youth Project, 232,000 Yuan, 2015-2018, Associate Professor Yanwei Li)
9. Quantum chemical calculation and molecular simulation of degradation mechanism of new organic pollutants (Key Project of National Natural Science Foundation of China,3 million Yuan, 2014-2018, Prof. Qingzhu Zhang and Academician Wenxing Wang)
10. Research on the important physical and chemical properties of atmospheric molecular complexes (National Natural Science Foundation of China youth Fund Project, 280,000 Yuan, 2015-2017, Prof. Lin Du)
11. Theoretical study on the role of organic acids on various nucleation mechanisms of aerosols (National Natural Science Foundation of China Youth Project, 240,000 Yuan, 2014-2017, Associate Professor Fei Xu)
12. Research on hydrazine fuel and its oxidation derivatives involved in atmospheric nucleation process (Shandong Natural Science Foundation for Youth, 120,000 Yuan, 2014-2017, Prof. Lin Du)
13. Mechanism of atmospheric formation of nitroPAHs by OH/NO2 and NO3/NO2 oxidation of PAHs (General Project of National Natural Science Foundation of China, 2014-2017, Prof. Jingtian Hu)
14. The interaction between nanoparticles and phospholipid molecules and their influence on the structure of phospholipid layer (National Natural Science Foundation of China general Project, 800,000 Yuan, 2014-2017, Prof. Wei Jiang)
15. Study on the migration of carbon nanoparticles in polyphase porous media using photolithography micromodel (National Natural Science Foundation of China Youth Project, 260,000 Yuan, 2014-2016, Prof. Wei Jiang)
16. Microdegradation mechanism of typical persistent organic pollutants in multiphase system (New Century Excellent Talents Program, Ministry of Education, 500,000 Yuan, 2013-2016, Prof. Xiaomin Sun)
17. Theoretical study on microdegradation mechanism of typical dioxins at gas phase and gas-solid interface (National Natural Science Foundation of China general Project, 800,000 Yuan, 2013-2016, Prof. Xiaomin Sun)
18. Mechanism of heterogeneous reaction between nitrogen oxides and sea salt particles in the atmosphere (National Natural Science Foundation of China general Project, 700,000 Yuan, 2012-2015, Academician Wenxing Wang)
19. Study on the degradation mechanism of typical organic pesticides with the participation of biological enzymes using QM/MM method (General project of National Natural Science Foundation of China, 650,000 Yuan,2012-2015, Prof. Qingzhu Zhang)
20. Rapid screening and toxicity prediction technology for chemical species (Computational toxicological prediction technology for the toxicological effects of organic chemicals) (863 Plan of the Ministry of Science and Technology, 937,000 Yuan, 2012-2014, Prof. Qingzhu Zhang and Prof. Xiaomin Sun)
21. Theoretical research on the micro-degradation mechanism of polybrominated biphenyl ethers in atmospheric environment (General Project of National Natural Science Foundation of China,2011-2013, 360,000 Yuan, Prof. Maoxia He)
22. Experimental and molecular dynamics simulation of salt-free vesicle phase structure (National Natural Science Foundation of China youth Fund Project, 190,000 Yuan, 2010-2013, Prof. Xiaomin Sun)
23. Study on degradation mechanism of organochlorine pesticides in the environment by quantum chemistry and molecular simulation method (Shandong Outstanding Youth Foundation of Natural Science, 500,000 Yuan, 2009-2011, Prof. Qingzhu Zhang)
24. Mechanism of atmospheric chemical transformation of vinyl ether in the troposphere (National Natural Science Foundation of China, 2009-2011, 320,000 Yuan, Prof. Maoxia He)
25. Study on typical environmental processes and struction-effect relationship of POPs (Key project of the National Foundation of China, 990,000 Yuan, 2008-2011, Academician Wenxing Wang and Prof. Qingzhu Zhang)
26. Theoretical research on terpene formation of secondary organic aerosols in the atmospheric environment (General Project of National Natural Science Foundation of China, 280,000 Yuan, 2008-2010, Prof. Qingzhu Zhang)
Representative publications
1. Shijie Liu, Long Jia, Yongfu Xu*, Narcisse T. Tsona, Shuang shuang Ge, Lin Du*. Photooxidation of cyclohexene in the presence of SO2: SOA yield and chemical composition. Atmospheric Chemistry and Physics, 2017, 17(21):13329-13343.
2. Wang N, Sun X*, Chen J, Li X. Heterogeneous Nucleation of Trichloroethylene Ozonation Products in the Formation of New Fine Particles. Scientific Reports, 2017, 7：1-7.
3. Lin He, Xiaomin Sun*, Fanping Zhu, Shaojie Ren, Shuguang Wang*. OH-initiated transformation and hydrolysis of aspirin in AOPs system: DFT and experimental studies. Sci. Total Environ., (2017), 592: 33-40.
4. Qingzhu Zhang*, Rui Gao, Fei Xu, Qin Zhou, Guibin Jiang, Tao Wang, Jianmin Chen, Jingtian Hu, Wei Jiang, and Wenxing Wang*. Role of Water Molecule in the Gas-Phase Formation Process of Nitrated Polycyclic Aromatic Hydrocarbons in the Atmosphere: A Computational Study. Environ. Sci. & Technol. 2014, 48 (9), 5051-5057.
5. Yanwei Li , Xiangli Shi , Qingzhu Zhang*, Jingtian Hu, Jianmin Chen, and Wenxing Wang. Computational Evidence for the Detoxifying Mechanism of Epsilon Class Glutathione Transferase Toward the Insecticide DDT. Environ. Sci. & Technol. 2014, 48 (9), 5008-5016.
6. Haijie Cao, Maoxia He*,Dandan Han, Jing Li,Mingyue Li,Wenxing Wang, Side Yao. OH-Initiated Oxidation Mechanisms and Kinetics of 2,4,4′-Tribrominated Diphenyl Ether. Environ. Sci. & Technol. 2013, 47(15):8238-8247.
7. Xiaomin Sun, Chenxi Zhang, Yuyang Zhao, Jing Bai, Qingzhu Zhang*, Wenxing Wang. Atmospheric chemical reactions of 2,3,7,8-tetrachlorinateddibenzofuraninitiated by an OH radical: mechanism and kinetics study. Environ. Sci. & Technol. 2012, 46(15): 8148-8155.
8. Fei Xu, Wanni Yu, Qin Zhou, Rui Gao,Xiaoyan Sun, Qingzhu Zhang*,Wenxing Wang.Mechanism and direct kinetic study of the polychlorinated dibenzo-p-dioxin and dibenzofuran formations from the radical/radical cross-condensation of 2,4-dichlorophenoxy with 2-chlorophenoxy and 2,4,6-trichlorophenoxy. Environ. Sci. & Technol. 2011, 45(2):643-650.
9. Wanni Yu,Jingtian Hu,Fei Xu,Xiaoyan Sun,Rui Gao, Qingzhu Zhang*,Wenxing Wang. Mechanism and direct kinetics study on the homogeneous gas-phase formation of PBDD/Fs from 2-BP, 2,4-DBP, and 2,4,6-TBP as precursors. Environ. Sci. & Technol. 2011, 45(5):1917-1925.
10. Chenxi Zhang, Tingli Sun, and Xiaomin Sun*. Mechanism for OH-initiated degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins in the presence of O2 and NO/H2O. Environ. Sci. & Technol. 2011, 45(11): 4756-4762.
11. Fei Xu, Hui Wang, Qingzhu Zhang*, Ruixue Zhang, Xiaohui Qu, Wenxing Wang. Kinetic properties for the complete series reactions of chlorophenols with OH radicals - Relevance for dioxin formation. Environ. Sci. & Technol. 2010, 44(4):1399-1404.
12. Qingzhu Zhang*,Wanni Yu, Ruixue Zhang, Qin Zhou, Rui Gao,Wenxing Wang*. Quantum chemical and kinetic study on dioxin formation from the 2,4,6-TCP and 2,4-DCP precursors. Environ. Sci. & Technol. 2010, 44(9):3395-3403.
13. Fei Xu,Wanni Yu,Rui Gao, Qin Zhou,Qingzhu Zhang*,Wenxing Wang. Dioxin formations from the radical/radical cross-condensation of phenoxy radicals with 2-chlorophenoxy radicals and 2,4,6-trichlorophenoxy radicals. Environ. Sci. & Technol. 2010,44(17):6745-6751.
14. Xiaohui Qu, Hui Wang, Qingzhu Zhang*, Xiangyan Shi, Fei Xu, Wenxing Wang. Mechanistic and Kinetic Studies on the Homogeneous Gas-phase Formation of PCDD/Fs from 2,4,5-Trichlorophenol, Environ. Sci. & Technol., 2009, 43 (11), 4068– 4075.
15. Qingzhu Zhang, Xiaohui Qu, Hui Wang, Fei Xu, Xiangyan Shi, Wenxing Wang. Mechanism and Thermal Rate Constants for the Complete Series Reactions of Chlorophenols with H. Environ. Sci. & Technol., 2009, 43 (11), 4105–4112.
16. Qingzhu Zhang*, Shanqing Li, Xiaohui Qu, Xiangyan Shi, Wenxing Wang*. A quantum mechanical study on the formation of PCDD/Fs from2-chlorophenol as precursor. Environ. Sci. & Technol. 2008, 42(19):7301-7308.
17. Qingzhu Zhang, Xiaohui Qu, Wenxing Wang*. Mechanism of OH-initiatedatmospheric photooxidation of dichlorvos: A quantum mechanical study. Environ. Sci. & Technol. 2007, 41(17):6109-6116.
