2022

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

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

2021

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

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

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

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

2020

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

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

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

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

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. Flame216, 62-71 (2020) DOI:10.1016/j.combustflame.2020.01.039

2019

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

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:10.1063/1.5088408

Revisiting the chemical kinetics of CH3 + O2 and its impact on methane ignition
Feng Zhang*, Can Huang, Binbin Xie, Xiaoqing Wu
Combust. Flame125-134, (2019.2) DOI: 10.1016/j.combustflame.2018.11.014

2018

Quantification of the resonance stabilized C4H5 isomers and their reaction with acetylene
Can Huang, Bin Yang*, Feng Zhang*, G. Tian
Combust. Flame198 334-341, (2018.10) DOI: 10.1016/j.combustflame.2018.09.024

2017

Theoretical kinetic studies for low temperature oxidation of two typical methylcyclohexyl radicals
Lili Xing , L.D. Zhang , F. Zhang*, Jun Jiang
Combust and Flame182, 216-224 (2017). DOI: 10.1016/j.combustflame.2017.03.025

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*
Combustion and Flame181, 71-81 (2017). DOI: 10.1016/j.combustflame.2017.03.009

Pressure-dependent kinetics on the C4H7 potential energy surface and its effect on combustion model predictions
Can Huang , Bin Yang*, F. Zhang *
Combust and Flame181, 100-109 (2017). DOI: 10.1016/j.combustflame.2017.01.031

Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors
Can Huang , Bin Yang *, F. Zhang*
Combustion and Flame184, 167-175 (2017). DOI: 10.1016/j.combustflame.2017.06.003

Measurement of reaction rate constants using RCM: A case study of decomposition of dimethyl carbonate to dimethyl ether
P. Zhang , S. Li , Yingdi Wang , Weiqi Ji , Wenyu Sun , Bin Yang *, Xin He , Zhi Wang , Chung K. Law , F. Zhang*
Combustion and Flame183, 30-38 (2017). DOI: 10.1016/j.combustflame.2017.05.006

Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion
Lili Xing , Junwei Lucas Bao*, Z. D. Wang , F. Zhang*, Donald G. Truhlar*
Journal of the American Chemical Society139, 15821-15835 (2017). DOI: 10.1021/jacs.7b08297

2016

An Experimental and Kinetic Modeling Study on Dimethyl Carbonate (DMC) Pyrolysis and Combustion
Wenyu Sun , Bin Yang*, Nils Hansen , Charles Westbrook , F. Zhang , Gao Wang , Kai Moshammer , C. K. Law
Combust and Flame164, 224-238 (2016). DOI: 10.1016/j.combustflame.2015.11.019

Recombination of aromatic radicals with molecular oxygen
F. Zhang*, André Nicolle , Lili Xing , Stephen J. Klippenstein
Proceedings of the Combustion Institute36, 169-177 (2016). DOI: 10.1016/j.proci.2016.06.021

Conformational inversion-topomerization mechanism of ethylcyclohexyl isomers and its role in combustion kinetics
Huiting Bian , Z. D. Wang , Jinhua Sun*, F. Zhang*
Proceedings of the Combustion Institute36, 237-244 (2016). DOI: 10.1016/j.proci.2016.07.049

Theoretical studies for reaction kinetics of cy-C6H11CH2 radical with O2
Lili Xing , F. Zhang*, L.D. Zhang*
Proceedings of the Combustion Institute36, 179-186 (2016).

2015

A Quantum Chemical Study of Autoignition of Methyl Butanoate
Yuge Jiao , F. Zhang , Theodore S. Dibble*
Journal of Chemical Physics119, 7282-7292 (2015). DOI: 10.1021/jp5122118

Unimolecular Reaction Properties for the Long Chain Alkenyl Radicals
Huiting Bian , Zhaohui Wang , F. Zhang*, Z.D.Wang
Int. J. Chem. Kinet47, 685-694 (2015). DOI: 10.1002/kin.20941

Investigation on Primary Decomposition of Ethylcyclohexane at Atmospheric Pressure
Zhandong Wang , Huiting Bian , Yu Wang , L.D. Zhang , Yuyang Li , F. Zhang*, Fei Qi
Proceedings of the Combustion Institute35, 367-375 (2015). DOI: 10.1016/j.proci.2014.05.119

Global uncertainty analysis for RRKM/master equation based kinetic predictions: A case study of ethanol decomposition
L. L. Xing , S. Li , Z. H. Wang , B. Yang , S. J. Klippenstein , F. Zhang*
Combustion and Flame162, 3427-3436 (2015). DOI: 10.1016/j.combustflame.2015.06.006

Kinetics of ethylcyclohexane pyrolysis and oxidation: An experimental and detailed kinetic modeling study
Z. D. Wang , L. Zhao , Y. Wang , L. D. Zhang , F. Zhang , Y. Y. Li , S. Mani Sarathy , F. Qi*
Combustion and Flame162, 2873-2892 (2015).

Experimental and kinetic modeling study of premixed o-xylene flames
L. Zhao , Z. J. Cheng , L. L. Ye , F. Zhang , L. D. Zhang , F. Qi , Y. Y. Li*
Proceedings of the Combustion Institute35, 1745-1752 (2015). DOI: 10.1016/j.combustflame.2015.03.017

2014

Experimental and kinetic modeling study of i-butanol pyrolysis and combustion.
J. H. Cai , W. H. Yuan , L. L. Ye , Z. J. Cheng , Y. Z. Wang , W. L. Dong , L. D. Zhang , Y. Y. Li , F. Zhang*, F. Qi*
Combustion and Flame161, 1955-1971 (2014). DOI: 10.1002/kin.21028

Kinetics of homoallylic/homobenzylic rearrangement reactions under combustion conditions
Z. H. Wang , L. D. Zhang , F. Zhang*
Journal of Physical ChemistryA 118, 6741-6748 (2014). DOI: 10.1021/jp503325p

Experimental and kinetic modeling study of 2,5-dimethylfuran pyrolysis at various pressures
Z. J. Cheng , L. L. Xing , M. R. Zeng , W. L. Dong , F. Zhang , F. Qi , Y. Y. Li*
Combustion and Flame161, 2496-2511 (2014).

Experimental and kinetic modeling study on methylcyclohexane pyrolysis and combustion
Z. D. Wang , L. L. Ye , W. H. Yuan , L. D. Zhang , Y. Z. Wang , Z. J. Cheng , F. Zhang*, F. Qi*
Combustion and Flame161, 84-100 (2014). DOI: 10.1016/j.combustflame.2013.08.011

 

2013 and earlier

Experimental and kinetic modeling study of 2-butanol pyrolysis and combustion
J. H. Cai , W. H. Yuan , L. L. Ye , Z. J. Cheng , Y. Z. Wang , L. D. Zhang , F. Zhang , Y. Y. Li , F. Qi*
Combustion and Flame160, 1939-1957 (2013).

An experimental and theoretical study of pyrrolidine pyrolysis at low pressure
A. Lucassen , Z. D. Wang , L. D. Zhang , F. Zhang , W. H. Yuan , Y. Z. Wang , F. Qi*, K. Kohse-Höinghaus*
Proceedings of the Combustion Institute34, 641-648 (2013). DOI: 10.1016/j.proci.2012.05.001

Kinetics of decomposition and isomerization of methylcyclohexane: starting point for studying monoalkylated cyclohexanes combustion
F. Zhang*, Z. D. Wang , Z. H. Wang , L. D. Zhang , Y. Y. Li , F. Qi
Energy & Fuels27, 1679-1687 (2013). DOI: 10.1021/ef302097s

Experimental and theoretical studies of pyrolysis of chrysophanol and its derivatives
L. Y. Jia , J. Z. Yang , L. D. Zhang , F. Zhang*, F. Qi , H. Y. Fan , J. B. Cai
Journal of Analytical and Applied Pyrolysis100, 237-244 (2013).

An experimental and kinetic modeling study of premixed nitroethane flames at low pressure
K. W. Zhang , L. D. Zhang , M. F. Xie , L. L. Ye , F. Zhang , P. Glarborg*, F. Qi*
Proceedings of the Combustion Institute34, 617-624 (2013).

An experimental and kinetic modeling investigation on a rich premixed n-propylbenzene flame at low pressure
Z. D. Wang , Y. Y. Li , F. Zhang , L. D. Zhang , W. H. Yuan , Y. Z. Wang , F. Qi*
Proceedings of the Combustion Institute34, 1785-1793 (2013). DOI: 10.1016/j.proci.2012.05.006

燃烧反应动力学研究进展与展望
齐飞*, 李玉阳, 曾美容, 张凤
中国科学技术大学学报 43, 948-958 (2013).

Thermal decomposition of 1-pentanol and its isomers: A theoretical study
L. Zhao , L. L. Ye , F. Zhang , L. D. Zhang
Journal of Physical Chemistry A116, 9238-9244 (2012). DOI: 10.1021/jp305885s

An experimental and kinetic modeling study of cyclohexane pyrolysis at low pressure
Z. D. Wang , Z. J. Cheng , W. H. Yuan , J. H. Cai , F. Zhang , F. Qi *, J. Wang
Combustion and Flame159, 2243-2253 (2012).

Cis-Trans Isomerization of Chemically Activated 1-Methylallyl Radical and Fate of the Resulting 2-Buten-1-peroxy Radical
Theodore S. Dibble*, Yuan Sha , William F. Thornton , F. Zhang
Journal of Physical Chemistry A116, 7603-7614 (2012). DOI: 10.1021/jp303652x

Experimental and theoretical study on pyrolysis of isopsoralen
J. Z. Yang , F. Zhang , L. Y. Jia , L. D. Zhang , F. Qi , H. Y. Fan , J. H. Cai*
Chinese Journal of Chemical Physics25, 249-253 (2012). DOI: 10.1088/1674-0068/25/03/249-253

Experimental and kinetic modeling study of n‑butanol pyrolysis and combustion
J. H. Cai , L. D. Zhang , F. Zhang , Z. D. Wang , Z. J. Cheng , W. H. Yuan , F. Qi*
Energy & Fuels26, 5550-5568 (2012).

Theoretical studies on the unimolecular decomposition of propanediols and glycerol
L. L. Ye , F. Zhang , L. D. Zhang*, F. Qi
Journal of Physical Chemistry A116, 4457-4465 (2012). DOI: 10.1021/jp301424k

Impact of Tunneling Effect on Hydrogen-migration of n-propyl Peroxy Radical
F. Zhang , Theodore S. Dibble*
Physical Chemistry Chemical Physics13, 17969-17977 (2011).

Effects of olefin functional group and its position on kinetics of unimolecular reactions of peroxy radicals
F. Zhang , Theodore S. Dibble*
Journal of Physical Chemistry A115, 655-663 (2011).

Insights into the Mechanistic Photodissociation of Methyl Formate
Ganglong Cui , F. Zhang , Wei-Hai Fang*
Journal of Chemical Physics132, 34306 (2010).

Nonadiabatic histidine dissociation of hexacoordinate heme in neuroglobin protein
Feng Zhang, Yue-Jie Ai, Yi Luo*, Wei-Hai Fang*
Phys. Chem. A, 114,1980-1984 (2010) DOI: 10.1021/jp909887d

Ultrafast Deactivation Processes in the 2-Aminopyridine Dimer and the A-T Base Pair: Similarities and Differences
Yuejie Ai, Feng Zhang, Weihai Fang*, Yi Luo*
J. Chem. Phys.133, 64302 (2010) DOI: 10.1063/1.3464485

Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay
Feng Zhang, Yue-Jie Ai, Yi Luo*, Wei-Hai Fang*
J. Chem. Phys.130, 144315(2009) DOI: 10.1063/1.3113664

Photodissociation of Phosgene: Theoretical Evidence for the Ultrafast and Asynchronous Concerted Three-Body Process
Qiu Fang, Feng Zhang, Weihai Fang*, Yi Luo*
J. Chem. Phys.131, 164306(2009) DOI: 10.1063/1.3253048

Combined CASSCF and MR-CI Study on Photoinduced Dissociation and Isomerization of Acryloyl Cholorid
Ganglong Cui , Quansong Li , F. Zhang , Wei-Hai Fang*, Jiangguo Yu*
Journal of Physical Chemistry A110, 11839-11846 (2006). DOI: 10.1021/jp063457p

Probing Mechanistic Photochemistry of Glyoxal in the Gas Phase by ab initio Calculations of Potential-energy Surfaces and Adiabatic and Nonadiabatic Rates
Quansong Li , F. Zhang , Wei-Hai Fang*, Jiangguo Yu
Journal of Chemical Physics124, 54324 (2006). DOI: 10.1063/1.2165179

Probing Mechanistic Photodissociation of Carbonyl Compounds from ab Initio Calculations, Molecular Dynamics Simulations, and non-Adiabatic Rates
Wei-Hai Fang*, F. Zhang , Quansong Li , Shilv Chen
Trends in Chemical Physics13, 1-27 (2006).

Combined Nonadiabatic Transition-state Theory and ab initio Molecular Dynamics Study on Selectivity of the α and β Bond Fissions in Photodissociation of Bromoacetyl Choloride(2006)
Feng Zhang, Wai-Jian Ding, Wei-Hai Fang*
J. Chem. Phys.125, 184305

Striving to Understand the Photophysics and Photochemistry of Thiophosgene: A Combined CASSCF and MR-CI Study
Ling Lin , F. Zhang , Wei-Hai Fang*
Journal of Physical Chemistry A109, 554-561 (2005). DOI: 10.1021/jp046000t

Probing Photophysical and Photochemical Processes of Benzoic Acid from ab initio Calculations
Juan Li , F. Zhang , Wei-Hai Fang*
Journal of Physical Chemistry A109, 7718-7724 (2005). DOI: 10.1021/jp052837s

Insights into Dynamics of the S2 State of Thiophosgene from ab Initio Calculations
F. Zhang , Ling Lin , Wei-Hai Fang*
Journal of Chemical Physics121, 6830-6834 (2004). DOI: 10.1063/1.1791553