项目研究员。2010年毕业于厦门大学化学工程与工艺专业，2015年毕业于中国科学院过程工程研究所，获应用化学工学博士学位，毕业后留所工作。主要从事化学反应分子动力学模拟方法的发展和在碳基固体能源(煤、生物质、废塑料)和液体燃料高温热化学转化（热解、液化、燃烧）中的应用。先后主持或承担国家自然科学基金青年项目和面上项目、国家重点研发计划子课题、中科院先导项目、国能基石/巴斯夫等企业横向项目。完全自主创建一套基于 GPU 的重质有机物大规模化学反应分子动力学模拟软件 GMD-Reax，协助创建一套基于化学信息学的复杂体系模拟结果反应分析软件 VARxMD；GMD-Reax 和 VARxMD 均实现成果转化，已推广至国内高校、科研单位、相关企业共 20 余家。已发表论文40余篇，累计他引18800+次。于 2020 年获中国科学院过程工程研究所“青年研究员”，同年入选中国科学院青年创新促进会。2021 年获所“最佳科技转化奖”，2022年获所“过程女杰”，2025年获所“五四青年之星”，2022 年被选聘为中国科学院过程工程研究所介科学研究部副主任。
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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.
Zheng, M*.; Li, X., Micropore effects on coal pyrolysis process investigated by using reactive molecular dynamics. Journal of the Energy Institute 2024, 117, 101798.
Zheng, M*.; Li, X. X., Co-pyrolysis behaviors of biomass and polymer plastics by using reactive molecular dynamics simulation. Energy 2024, 296, 131165.
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.
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.
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.
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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.
Zheng, M.; Li, X., Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics. Energy Fuels 2022. 36,13073-13083
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.
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.
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.
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.
