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.

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)

  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 

  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 

  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)

  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

  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) 

  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

  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