[1] Xiao, Y.; Zheng, M*.; Li, X.; Ren, C., Automated Skeleton Network Generation for ReaxFF Molecular Dynamics Simulations of Hydrocarbon Fuel Pyrolysis and Oxidation via a Rate-Based Algorithm. Journal of Chemical Theory and Computation 2024. DOI10.1021/acs.jctc.4c00409.
[2] Zheng, M*.; Li, X., Micropore effects on coal pyrolysis process investigated by using reactive molecular dynamics. Journal of the Energy Institute 2024, 117, 101798.
[3] Zheng, M*.; Li, X. X., Co-pyrolysis behaviors of biomass and polymer plastics by using reactive molecular dynamics simulation. Energy 2024, 296, 131165.
[4] Cui, B.; Wang, M*.; Zheng, M*.; Li, Z.; Jin, X.; Shen, Y.; Chang, L., In-situ study of the heating rate effects on covalent bonds conversion and pore/carbon microcrystal evolutions of coal molecule during coking. Fuel 2024, 364, 131091.
[5] Feng, W.; Zheng, M*.; Jin, L.; Bai, J*.; Kong, L.; Li, H.; Bai, Z.; Li, W., Co-pyrolysis behaviors of coal and polyethylene by combining in-situ Py-TOF-MS and reactive molecular dynamics. Fuel 2023, 331, 125802.
[6] Feng, W.; Zheng, M*.; Bai, J*.; Zhang, X.; Wu, C.; Guo, Z.; Kong, L.; Bai, Z.; Li, W., Dynamic structure transformation of char precursors during co-pyrolysis of coal and HDPE by using ReaxFF MD simulation and experiments. Chemical Engineering Journal 2023, 472, 145100.
[7] 郑默*; 李晓霞; ReaxFF MD模拟揭示的煤热解挥发分自由基反应的竞争与协调, 化工学报, 2022, 73(6): 2732-2741.
[8] Zheng, M*.; Li, X*.; Bai, J.; Guo, L., Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics. Fuel 2022, 327, 125089.
[9] Zheng, M.; Li, X., Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics. Energy Fuels 2022. 36,13073-13083
[10] Zheng, M.; Li, X.; Guo, L.; Ge, W., Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics. Energy Fuels 2021, 35 (2), 1677-1690.
[11] Zheng, M*.; Li, X*.; Guo, L., Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics. Journal of Analytical and Applied Pyrolysis 2021, 155, 105048.
[12] Li, X*.; Zheng, M*.; Ren, C.; Guo, L., ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion. Energy Fuels 2021, 35 (15), 11707-11739.
[13] Zheng, M.; Pan, Y.; Wang, Z.; Li, X.; Guo, L., Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments. Fuel 2020, 268, 117290.
