FZ Research Group

Theoretical studies of Gas phase kinetics and their application in combustion and atmosphere, precise description of kinetics for important combustion and atmospheric reactions; reaction kinetics involving vibrationally and electronically excited states in the plasma assisted combustion; Construction of detailed reaction mechanism of typical components of petroleum fuel and biofuel, and its validation and optimization collaborating with experimental studies; Uncertainty analysis of theoretically computed rate coefficients – methodology development and uncertainty evaluation.

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Recent Publications

  1. Correlation in quantum chemical calculation and its effect on the uncertainty of theoretically predicted rate coefficients and branching ratios
    Can Huang, Zijun Zhou, Bin Yang*, Feng Zhang*
    Combust. Flame (2022) 242, 112189 DOI: 10.1016/j.combustflame.2022.112189

  2. The reactions of propanal/acetone with hydroperoxyl radicals: A theoretical and modeling study.
    Qifeng Hou, Xiaoqing Wu, Can Huang, Zhongkai Liu, Mengqi Wu, Feng Zhang*
    Combust. Flame (2022)
    DOI:    10.1016/j.combustflame.2022.112018

  3. Formation of Substituted Alkyls as Precursors of Peroxy Radicals with a Rapid H-Shift in the Atmosphere
    Xiaoqing Wu, Can Huang, Jiajue Chai and Feng Zhang*
    J. Phys. Chem. Lett. 2021, 12, 36, 8790–8797
    DOI: 10.1021/acs.jpclett.1c02503

  4. Molecular Orbital Insight into the Near-Threshold Photoionization Cross Sections of Monocyclic Substituted Aromatic Compounds
    Jiabin Huang, Xiaoqing Wu, Qifeng Hou, Mengqi Wu, Jiuzhong Yang* and Feng Zhang*
    Energy & Fuels 154, 244301 (2021)
    DOI: 10.1021/acs.energyfuels.1c01867

  5. Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene
    Jiabin Huang, Can Huang, Xiaoqing Wu, Qifeng Hou, Guangjun Tian, Jiuzhong Yang* and Feng Zhang*
    J. Chem. Phys. 154, 244301 (2021) 
    DOI: 10.26434/chemrxiv.14676096

  6. Exploring the OH-initiated reactions of styrene in the atmosphere and the role of Van der Waals complex
    Xiaoqing Wu, Qifeng Hou, Jiabin Huang, Jiajue Chai and Feng Zhang*
    Chemosphere. 2021, 131004.
    DOI: 10.1016/j.chemosphere.2021.131004

  7. New theoretical insights into the reaction kinetics of toluene and hydroxyl radicals
    Xiaoqing Wu, Can Huang, Shiyao Niu and Feng Zhang*
    Phys. Chem. Chem. Phys. 2020, 22, 22279-22288 
    DOI:10.1039/D0CP02984J

  8. An insight into the reaction kinetics of CH3 + O2 (a 1△g ) and its enhancement effect on methane ignition
    Feng Zhang*, Can Huang, Xiaoqing Wu, Binbin Xie, Lin Shen
    Proc. Combust. Inst. 000 (2020) 1-8 
    DOI:10.1016/j.proci.2020.07.121

  9. Determination of rate constants for a thermoneutral H-abstraction reaction: Allylic hydrogen abstraction from 1,5-hexadiene by allyl radical
    Can Huang, Peng Zhang, Jianxing Wang, Shiqing Kang, Feng Zhang*, Chung K. Law, Bin Yang*
    Proc. Combust. Inst. 000 (2020)
    DOI:10.1016/j.proci.2020.07.054

  10. Decomposition of 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM‐105): From thermodynamics to kinetics
    Qifeng Hou, Shiyao Niu, Can Huang, Xiaoqing Wu, Wenggang Qu, Feng Zhang*
    Int. J. Chem. Kinet. 2021, 53(2): 242-249
    DOI:10.1002/kin.21437

  11. Global uncertainty analysis for the RRKM/master equation modeling of a typical multi-well and multi-channel reaction system
    Can Huang, Shuang Li, Jiaxing Wang, Bin Yang*, Feng Zhang*
    Combust. Flame 216, 62-71 (2020) 
    DOI:10.1016/j.combustflame.2020.01.039

  12. Pressure-Dependent Kinetics of the Reaction between CH3OO and OH Focusing on the Product Yield of Methyltrioxide (CH3OOOH)
    Feng Zhang* and Can Huang
    J. Phys. Chem. Lett. 2019,10,13,3598-3603
    DOI:pubs.acs.org/doi/10.1021/acs.jpclett.9b00781

  13. Calculation of the absolute photoionization cross-sections for C1–C4 Criegee intermediates and vinyl hydroperoxides
    Can Huang, Bin Yang*, Feng Zhang*
    J. Chem. Phys. 150, 164305 (2019)
    DOI: doi.org/10.1063/1.5088408

  14. Revisiting the chemical kinetics of CH3 + O2 and its impact on methane ignition
    Feng Zhang*, Can Huang, Binbin Xie, Xiaoqing Wu
    Combust and Flame 125-134, (2019.2)
    DOI: 10.1016/j.combustflame.2018.11.014
  15. Quantification of the resonance stabilized C4H5 isomers and their reaction with acetylene
    Can Huang, Bin Yang*, Feng Zhang*, G. Tian
    Combust. Flame 198 334-341, (2018.10)
    DOI: 10.1016/j.combustflame.2018.09.024
  16. Theoretical kinetic studies for low temperature oxidation of two typical methylcyclohexyl radicals
    Lili Xing , L.D. Zhang , F. Zhang *, Jun Jiang
    Combust. Flame 182, 216-224 (2017).
    DOI: 10.1016/j.combustflame.2017.03.025
  17. Exploring the high-temperature kinetics of diethyl carbonate (DEC) under pyrolysis and flame conditions
    Wenyu Sun , Can Huang , Tao Tao , F. Zhang , Wei Li , Nils Hansen , Bin Yang *
    Combust. Flame 181, 71-81 (2017).
    DOI: 10.1016/j.combustflame.2017.03.009
  18. Pressure-dependent kinetics on the C4H7 potential energy surface and its effect on combustion model predictions
    Can Huang , Bin Yang *, F. Zhang *
    Combust. Flame 181, 100-109 (2017).
    DOI: 10.1016/j.combustflame.2017.01.031
  19. Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors
    Can Huang , Bin Yang *, F. Zhang *
    Combust. Flame 184, 167-175 (2017).
    DOI: 10.1016/j.combustflame.2017.06.003

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