Education

Sept. 2006—Mar. 2010, Ph. D. in Theoretical Chemistry at Royal Institute of Technology, Stockholm, Sweden
Thesis: Theoretical Studies on Kinetics of Molecular Excited States (Supervisor: Prof. Yi Luo)

Sept. 2002—Jun.2008, Ph. D. in Physical Chemistry at Beijing Normal University, Beijing, China
Thesis: Theoretical Study of Non-adiabatic Effects in Photochemical Reactions (Supervisor: Prof. Weihai Fang)

Sept. 1998—Jun. 2002, Bachelor in Physical Education at FuYang Normal College, Fuyang, China

Working Experience

Jun. 2020 – present, Associate professor at the Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, China

Apr. 2012 - Jun. 2020, Associate professor at the National Synchrotron Radiation Laboratory, University of Science and Technology of China, China

Mar. 2014 - Nov. 2014, Visiting Scholar, Argonne National Laboratory, U.S.A (working with Dr. Stephen J. Klippenstein)

Aug. 2011 - May 2012, Post-doctoral researcher at the National Synchrotron Radiation Laboratory, University of Science and Technology of China, China (working with Prof. Fei Qi)

Mar. 2010 - Jul. 2011, Post-doctoral researcher at the College of Environmental Science and Forestry, State University of New York, U.S.A (working with Prof. Theodore S. Dibble)

Current Funding

Reaction kinetics of excited states in plasma assisted combustion, ¥580K, 2019.01-2022.12, PI
National Natural Science Foundation of China

Chemical kinetics of key excited species involved in hydrocarbon combustion, ¥648K, 2016.01-2018.12, PI
Major Research plan of the National Natural Science Foundation of China

Reaction mechanism of photochemical smog from volatile organic compounds, ¥700K, 2016.07-2018.12, collaborator (total ¥1950K)
National Key Research and Development Program of China

Kinetic mechanism for low temperature oxidation of typical cyclic alkanes, ¥800K, 201401-2017.12, PI
National Natural Science Foundation of China

Formation mechanism of a typical combustion pollutant – naphthalene, ¥800K, 2014.01-2016.12, PI
National Natural Science Foundation of China

Publications

Hou, Q.; Niu, S.; Huang, C.; Wu, X.;Qu, W.; Zhang, F., Decomposition of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105): From thermodynamics to kinetics. International Journal of Chemical Kinetics 53 (2), 242-249, (2021).

Huang, C.; Zhang, P; Wang, J.; Kang, S.; Zhang, F.; Law, C.; Yang, B. Determination of rate constants for a thermoneutral H-abstraction reaction: Allylic hydrogen abstraction from 1,5-hexadiene by allyl radical. Proceedings of the Combustion Institute. 10.1016/j.proci.2020.07.054. (2020).

Wu, X.; Huang, C.; Niu, S.; Zhang, F., New theoretical insights into the reaction kinetics of toluene and hydroxyl radicals. Physical Chemistry Chemical Physics 22 (39), 22279-22288, (2020).

Huang, C.; Li, S.; Wang, J.; Yang, B.; Zhang, F., Global uncertainty analysis for the RRKM/master equation modeling of a typical multi-well and multi-channel reaction system. Combustion and Flame 216, 62-71, (2020).

Zhang, F.; Huang, C.; Wu, X.; Binbin, X.; Shen, L. An insight into the reaction kinetics of CH3 + O2 (a1Δg) and its enhancement effect on methane ignition. Proceedings of the Combustion Institute. 1-8. 10.1016/j.proci.2020.07.121. (2020).

Zhang, F.; Huang, C.; Xie, B.; Wu, X., Revisiting the chemical kinetics of CH3 + O2 and its impact on methane ignition. Combustion and Flame 200, 125-134, (2019).

Zhang, F.; Huang, C., Pressure-Dependent Kinetics of the Reaction between CH3OO and OH Focusing on the Product Yield of Methyltrioxide (CH3OOOH). Journal of Physical Chemistry Letters 10 (13), 3598-3603, (2019).

Huang, C.; Yang, B.; Zhang, F., Calculation of the absolute photoionization cross-sections for C1-C4 Criegee intermediates and vinyl hydroperoxides. Journal of Chemical Physics 150 (16), (2019).

Huang, C.; Yang, B.; Zhang, F.; Tian, G., Quantification of the resonance stabilized C4H5 isomers and their reaction with acetylene. Combustion and Flame 198, 334-341, (2018).

Zhang, P.; Li, S.; Wang, Y.; Ji, W.; Sun, W.; Yang, B.; He, X.; Wang, Z.; Law, C. K.; Zhang, F., Measurement of reaction rate constants using RCM: A case study of decomposition of dimethyl carbonate to dimethyl ether. Combustion and Flame 183, 30-38, (2017).

Xing, L.; Zhang, L.; Zhang, F.; Jiang, J., Theoretical kinetic studies for low temperature oxidation of two typical methylcyclohexyl radicals. Combustion and Flame 182, 216-224, (2017).

Xing, L.; Bao, J. L.; Wang, Z.; Zhang, F.; Truhlar, D. G., Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion. Journal of the American Chemical Society 139 (44), 15821-15835, (2017).

Huang, C.; Yang, B.; Zhang, F., Pressure-dependent kinetics on the C4H7 potential energy surface and its effect on combustion model predictions. Combustion and Flame 181, 100-109, (2017).

Huang, C.; Yang, B.; Zhang, F., Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors. Combustion and Flame 184, 167-175, (2017).

Xing, L.-L.; Zhang, F.*; Zhang L. -D., Theoretical studies for reaction kinetics of cy-C6H11CH2 radical with O2, Proceedings of the Combustion Institute, http://dx.doi.org/10.1016/j.proci.2016.08.050, 2016.

Zhang, F.*; Nicolle, A.; Xing L. –L.; Klippenstein, S.J., Recombination of aromatic radicals with molecular oxygen, Proceedings of the Combustion Institute. http://dx.doi.org/10.1016/j.proci.2016.06.021 , 2016.

Bian, H.-T.; Wang, Z.-D.; Sun, J.-H.; Zhang, F.*, Conformational inversion-topomerization mechanism of ethylcyclohexyl isomers and its role in combustion kinetics, Proceedings of the Combustion Institute, http://dx.doi.org/10.1016/j.proci.2016.07.049, 2016.

Sun, W.-Y; Yang, B.;* Hansen, N.; Westbrook, C., Zhang, F.; Wang, G.; Moshammer, K.; Law. C. K., An Experimental and Kinetic Modeling Study on Dimethyl Carbonate (DMC) Pyrolysis and Combustion. Combustion and Flame 164, 224-238 (2016).

Zhao, L.; Cheng, Z.-J; Ye, L.-L; Zhang, F.; Zhang, L.-D., Qi, F.; Li. Y.-Y., Experimental and kinetic modeling study of premixed o-xylene flames, Proceedings of the Combustion Institute, 35, 1745-1752 (2015).

Xing, L.-L.; Li, S.; Wang, Z-H.; Yang, B.; Klippenstein, S. J.; Zhang, F.,* Temperature and Pressure Dependent Uncertainty Analysis on RRKM/Master Equation Rate Constants: a Case Study for Ethanol Decomposition, Combustion and Flame, 162, 33427-3436 (2015).

Wang, Z. –D; Bian, H.-T; Wang, Y.; Zhang L.-D.;* Li, Y.-Y.; Zhang F.*; Qi, F., Investigation on Primary Decomposition of Ethylcyclohexane at Atmospheric Pressure, Proceedings of the Combustion Institute, 35, 367-375 (2015)

Wang, Z.-D; Zhao, L.; Wang, Y.; Bian, H.-T.; Zhang, L.-D.; Zhang, F.; Li, Y.-Y.; Sarathy, S. M.; Qi F.,* Kinetics of Ethylcyclohexane Pyrolysis and Oxidation: An Experimental and Detailed Kinetic Modeling Study, Combustion and Flame 162, 2873-2892 (2015).

Jiao, Y.-G.; Zhang, F.; Dibble T.S.;* A Quantum Chemical Study of Autoignition of Methyl Butanoate, J. Phys. Chem. A, 119, 7282-7292 (2015)

Bian, H.-T.; Wang, Z.-H., Zhang, F.;* Wang, Z.-D., Unimolecular Reaction Properties for the Long Chain Alkenyl Radicals, Int. J. Chem. Kinet. 47, 685-694 (2015).

Cheng, Z.-J.;, Xing, L.-L.; Zeng, M.-R.; Zhang, F.; Zhang, L.-D.; Qi, F.; Li, Y.-Y.; Experimental and Kinetic Modeling Study of 2,5-Dimethylfuran Pyrolysis at Various Pressures, Combust. Flame 161, 2496-2511 (2014)

Cai, J.-H.; Yuan, W.-H.; Ye, L.-L.; Cheng, Z.-J.; Wang, Y.-Z.; Dong, W.-L.; Zhang, L.-D.; Li, Y.-Y.; Zhang, F.;* Qi. F.;,* Experimental and Kinetic Modeling Study of i-butanol Pyrolysis and Combustion, Flame 161, 1955-1971 (2014).

Wang, Z.-D.; Ye, L.-L.; Yuan, W.-H.; Zhang, L.-D.; Wang, Y.-Z.; Cheng, Z.-J.; Zhang, F.;* Qi, F.;* Experimental and Kinetic Modeling Study on Methylcyclohexane Pyrolysis and Combustion, Flame 161, 84-100 (2014).

Wang, Z.-H.; Zhang, Z.-D.; Zhang, F.;* Kinetics of Homoallylic/Homobenzylic Rearrangement Reactions under Combustion Conditions, Phys. Chem. A, 118, 6741-6748 (2014).

Wang, Z.-D.; Li, Y.-Y.; Zhang, F.; Zhang, L.-D.; Yuan, W.-H.; Wang, Y.-Z.; Qi, F.;* An Experimental and Kinetic Modeling Investigation on a Rich Premixed n-propylbenzene Flame at Low Pressure, Combust. Inst. 34, 1785-1793 (2013).

Zhang, K.-W.; Zhang, L.-D.; Xie, M-F.; Ye, L.-L.; Zhang, F.; Glarborg, P.;*, Qi, F.,* An Experimental and Kinetic Modeling Study of Premixed Nitroethane Flames at Low Pressure, Combust. Inst. 34, 617-624 (2013).

Lucassen, A.; Wang, Z.-D.; Zhang, L.-D.; Zhang, F.; Yuan, W.-H.; Wang, Y.-Z.; Qi, F.;*, Kohse-Höinghaus, K.,* An Experimental and Theoretical Study of Pyrrolidine Pyrolysis at Low Pressure, Combust. Inst. 34, 641-648 (2013).

Cai, J.-H.; Yuan, W.-H.; Ye, L.-L; Cheng, Z.-J.; Wang, Y.-Z.; Zhang, L.-D.; Zhang, F.; Li, Y.-Y.; Qi, F.,* Experimental and Kinetic Modeling Study of 2-butanol Pyrolysis and Combustion, Flame 160, 1939-1957 (2013).

Jia, L.-Y.; Yang, J.-Z.; Zhang, L.-D.; Zhang, F.;* Qi, F.;* Fan, H.-Y.; Cai, J.-B., Experimental and Theoretical Studies of Pyrolysis of Chrysophanol and its Derivatives, J. Anal. Appl. Pyro. 100, 237-244 (2013).

Zhang, F.;* Wang, Z.-D.; Wang, Z.-H.; Zhang, L.-D.; Li, Y.-Y.; Qi, F., Kinetics of Decomposition and Isomerization of Methylcyclohexane: Starting Point for Studying Monoalkylated Cyclohexanes Combustion, Energy Fuels 27, 1679-1687 (2013).

Wang, Z.-D.; Cheng, Z.-J.; Yuan, W.-H.; Cai, J.-H.; Zhang, L.-D.; Zhang, F.; Qi, F.,* Wang, J., An Experimental and Kinetic Modeling Study of Cyclohexane Pyrolysis at Low Pressure, Flame 159, 2243-2253 (2012).

Dibble, T. S.;* Sha, Y.; Thornton, W. F.; Zhang, F., Cis-Trans Isomerization of Chemically Activated 1-Methylallyl Radical and Fate of the Resulting 2-Buten-1-peroxy Radical, Phys. Chem. A 116, 7603-7614 (2012).

Cai, J.-H.; Zhang, L.-D.; Zhang, F.; Wang, Z.-D.; Cheng, Z.-J.; Yuan, W.-H.; Qi, F.,* A Comprehensive Experimental and Kinetic Modeling Study of n-butanol Pyrolysis and Combustion, Energy Fuels 26, 5550-5568 (2012).

Yang, J.-Z.; Zhang, F.; Jia, L.-Y.; Zhang, L.-D.;* Qi, F.; Fan, H.-Y.; Cai, J.-B., Experimental and Theoretical Study on Pyrolysis of Isopsoralen, J. Chem. Phys. 25, 249-253 (2012).

Ye, L.-L.; Zhang, F.; Zhang, L.-D.;*, Qi F., Theoretical Studies on the Unimolecular Decomposition of Propanediols and Glycerol, Phys. Chem. A 116, 4457-4465 (2012).

Zhao, L.; Ye, L.-L.; Zhang, F.;* Zhang, L.-D.,* Thermal Decompostion of 1-pentanol and its Isomers: a Theoretical study, Phys. Chem. A 116, 9238-9244 (2012).

Zhang, F.; Dibble, T. S.;* Effects of olefin functional group and its position on kinetics of unimolecular reactions of peroxy radicals, Phys. Chem. A 115, 655-663 (2011).

Zhang, F.; Dibble, T. S.;* Impact of Tunneling Effect on Hydrogen-migration of n-propyl Peroxy Radical, Chem. Chem. Phys. 13, 17969-17977 (2011). (cover article)

Ai, Y.-J.; Zhang, F.; Fang, W.-H.;* Luo, Y.;* Importance of the Intra-hydrogen Bonding on the Photochemistry of Anionic Hydroquinone (FADH-) in DNA Photolyase, Phys. Chem. Lett. 1, 743-747 (2010).

Cui, G.-L.; Zhang, F.; Fang, W.-H.;* Insights into the Mechanistic Photodissociation of Methyl Formate, Chem. Phys. 132, 034306 (2010).

Zhang, F.; Ai, Y.-J.; Luo, Y.;* Fang, W.-H.,* Nonadiabatic Histidine Dissociation of Hexacoordinate Heme in Neuroglobin Protein, Phys. Chem. A. 114,1980-1984 (2010).

Ai, Y.-J.; Zhang, F.; Fang, W.-H.;*, Luo, Y.,* Ultrafast Deactivation Processes in the 2-Aminopyridine Dimer and the A-T Base Pair: Similarities and Differences, Chem. Phys. 133, 064302 (2010).

Zhang, F.; Fang, W.-H.;* Luo, Y.,* A multi-dimensional microcanonical Monte Carlo study of S-0 -> T-1 intersystem crossing of isocyanic acid, China, Ser. B-Chem., 52, 1885-1891 ( 2009).

Zhang, F.; Ai, Y.-J.; Fang, W.-H.;* Luo, Y.,* Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay, Chem. Phys., 130, 144315 (2009)

Fang, Q.; Zhang, F.; Fang, W.-H.;* Luo, Y.,* Photodissociation of Phosgene: Theoretical Evidence for the Ultrafast and Asynchronous Concerted Three-Body Process, Chem. Phys. 131, 164306 (2009).

Cui, G.-L.; Li, Q.-S.; Zhang, F.; Fang, W.-H.;* Yu, J.-G.,* Combined CASSCF and MR-CI Study on Photoinduced Dissociation and Isomerization of Acryloyl Cholorid, Phys. Chem. A 110, 11839-11846 (2006).

Zhang, F.; Ding, W.-J.; Fang, W.-H., Combined nonadiabatic transition-state theory and ab initio molecular dynamics study on selectivity of the alpha and beta bond fissions in photodissociation of bromoacetyl chloride, Chem. Phys. 125, 184305 (2006).

Li, Q.-S.; Zhang, F.; Fang, W.-H.;* Yu,J.-G., Probing Mechanistic Photochemistry of Glyoxal in the Gas Phase by ab initio Calculations of Potential-energy Surfaces and Adiabatic and Nonadiabatic Rates, Chem. Phys.124, 054324 (2006).

Fang, W.-H.;* Zhang, F.; Li, Q.-S.; Chen, S.-L., Probing Mechanistic Photodissociation of Carbonyl Compounds from ab Initio Calculations, Molecular Dynamics Simulations, and non-Adiabatic Rates, Trends in Chemical Physics 13, 1-27 (2006).

Li, J.; Zhang, F.; Fang, W.-H.,* Probing Photophysical and Photochemical Processes of Benzoic Acid from ab initio Calculations, Phys. Chem. A 109, 7718-7724 (2005).

Lin, L.; Zhang, F.; Fang, W.-H.,* Striving to Understand the Photophysics and Photochemistry of Thiophosgene: A Combined CASSCF and MR-CI Study, Phys. Chem. A 109, 554-561 (2005).

Zhang, F.; Lin, L.; Fang, W.-H.,* Insights into Dynamics of the S2 State of Thiophosgene from ab Initio Calculations, J. Chem. Phys. 121, 6830-6834 (2004).