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Mo Zheng, Xiaoxia Li, Li Guo, and Wei Ge. Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics, Energy Fuels 2021, 35, 2, 1677–1690 (分子筛催化甲醇制烯烃反应机理)
Song Han, Xiaoxia Li, Li Guo, Haiyun Sun, Mo Zheng, Wei Ge. Refining Fuel Composition of RP-3 Chemical Surrogate Models by Reactive Molecular Dynamics and Machine Learning, Energy & Fuels 2020, 34(9):11381-11394 (反应分子动力学模拟与机器学习结合优化RP-3替代燃料模型组成的方法)
唐钰杰,郑默,任春醒,李晓霞,郭力. ReaxFF MD局部区域反应追踪与物理性质可视化分析, 物理化学学报 Acta Phys. Chim. Sin. 2021, 36 , 2003037 (2 of 11)
Mo Zheng, Yang Pan, Ze Wang, Xiaoxi Li, Li Guo, Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments, Fuel,2020, 268, 117290 (煤热解的反应分子动力学模拟ReaxFF MD与热解同步辐射实验Py-SVUV-PIMS方法、快速热解实验方法Py-GC MS的互补性)
Chunxing Ren, Han Liu, Xiaoxia Li, Li Guo, Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences, Phys.Chem.Chem.Phys., 2020, 22, 2827-2840 (CL-20共晶热解反应行为的共性与差异)
Tingting Zhang, Xiaoxia Li, Li Guo, Xin Guo, Reaction Mechanisms in Pyrolysis of Hardwood, Softwood, and Kraft Lignin Revealed by ReaxFF MD Simulations, Energy & Fuels 2019, 33(11), 11210-11225 (软木、硬木木质素热解反应行为比较)
贺巧鑫,任春醒,李晓霞,郭力,张婷婷,高明杰,韩嵩, ReaxFF MD模拟结果分析中化学反应路径网络的发现, 计算机与应用化学 2019, 36(4),299-303
Pei Zhao, Song Han, Xiaoxia Li, Tong Zhu, Xiaofang Tao, Li Guo, Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations, Energy & Fuels 2019, 33, 8, 7176-7187 (基于多组分模型评估RP-3替代燃料模型的方法)
Mo Zheng, Xiaoxia Li, Meijun Wang, Li Guo,Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation, Fuel 2019, 253 (Oct. 1), 910–920 (淖毛湖煤焦油动态演化规律)
Mingjie Gao, Xiaoxia Li, Chunxing Ren, Ze Wang, Yang Pan, Li Guo, Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation. Energy & Fuels 2019, 33 (4), 2848–2858 (府谷煤多组分煤模型构建)
Chunxing Ren, Xiaoxia Li, Li Guo, Chemical insight on decreased sensitivity of CL-20/TNT co-crystal revealed by ReaxFF MD simulations. Journal of Chemical Information and Modeling 2019, 59, 2079-2092 (女计算化学家特刊，共晶含能材料降感反应机理)
Mo Zheng, Xiaoxia Li, Li Guo, Investigation of N Behavior during Coal Pyrolysis and Oxidation Using ReaxFF Molecular Dynamics. Fuel 2018, 233, 867-876. (煤热解和氧化反应条件下N元素的反应行为)
Mingjie Gao, Xiaoxia Li, Li Guo, Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics (府谷煤热解反应机理的ReaxFF分子动力学模拟). Fuel Processing Technology 2018 178, 197–205
Chunxing Reng, X. L., Li Guo, Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations. Acta Physico-Chimica Sinca, 2018, 34 (10), 1151-1162 (ReaxFF MD模拟揭示含能材料CL-20热分解反应机理, 材料分子模拟特刊邀请文章)
Song Han, Xiaoxia Li, Mo Zheng, Li Guo. Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD, Fuel, 2018, 222, 753-7652 (RP-1航油热解的化学反应路径及化学反应性评估方法)
Tingting Zhang, Xiaoxia Li, Li Guo, Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics. Langmuir 2017, 33 (42), 11646-11657, (ReaxFF MD模拟木质素热解主要初始反应路径, Special Issue: Tribute to Keith Gubbins, Pioneer in the Theory of Liquids邀请文章)
Mo Zheng, Xiaoxia Li, Fengguang Nie, Li Guo, Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation, Molecular Simulation 2017, 43:13-16, 1081-1088 (分子模型规模对ReaxFF MD模拟煤热解反应机理的影响)
Song Han, Xiaoxia Li, Fengguang Nie, Mo Zheng, Xiaolong Liu, and Li Guo, Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations. Energy & Fuels 2017 31, 8434-8444 (RP-1氧化碳烟形成机理)
Mo Zheng, Xiaoxia Li, Fengguang Nie, and Li Guo, Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics. Energy & Fuels 2017, 31:3675-3683 (ReaxFF MD模拟煤热解阶段、一次反应与二次反应)
Xiaolong Liu, Xiaoxia Li, Fengguang Nie, and Li Guo, Initial Reaction Mechanism of Bio-oil High-Temperature Oxidation Simulated with Reactive Force Field Molecular Dynamics. Energy & Fuels 2017, 31 (2), 1608–1619(ReaxFF MD模拟生物油氧化机理)
王子民, 郑 默, 谢勇冰, 李晓霞, 曾鸣, 曹宏斌, 郭力. 基于ReaxFF 力场的对硝基苯酚臭氧氧化分子动力学模拟, 物理化学学报(Acta Phys. Chim. Sin.) 2017, 33 (7), 1399-1410 (工业废水有机污染物深度氧化脱除机理).
Zhang, T.; Li, X.; Qiao, X.; Zheng, M.; Guo, L.; Song, W.; Lin, W., Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations. Energy & Fuels 2016, 30 (4), 3140-3150. (木质素热解机理模拟)
Zheng, M.; Wang, Z.; Li, X.; Qiao, X.; Song, W.; Guo, L., Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics. Fuel 2016, 177, 130-141. (纤维素热解机理模拟)
刘晓龙, 李晓霞*, 韩 嵩, 乔显杰, 钟北京, 郭 力, RP-3高温氧化初始阶段反应机理的ReaxFF MD模拟. 物理化学学报, 2016, 32 (6): 1424-1433
Li, X.; Mo, Z.; Liu, J.; Guo, L., Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis. Molecular Simulation 2015, 41 (1-3), 13-27. (Molecular simulation的“Recent advances in the molecular simulation of chemical reactions”特刊邀请文章)
韩君易, 李晓霞, 郭力, 郑默, 乔显杰, 刘晓龙, 高明杰, 张婷婷, 韩嵩, ReaxFF MD模拟的物种和化学反应自动分类及可视化. 计算机与应用化学 2015, 32 (5), 519-526 (VARxMD功能扩展，包括物种分类和基于物种及反应位点的反应分类)
Liu, J.; Li, X.; Guo, L.; Zheng, M.; Han, J.; Yuan, X.; Nie, F.; Liu, X., Reaction analysis and visualization of ReaxFF molecular dynamics simulations. Journal of Molecular Graphics and Modelling 2014, 53 (Sept.), 13-22. (VARxMD基本算法)
Liu, X.; Li, X.; Liu, J.; Wang, Z.; Kong, B.; Gong, X.; Yang, X.; Lin, W.; Guo, L., Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics. Polymer Degradation and Stability 2014, 104 (6), 62-70. (高分子体系热解机理)
Zheng, M.; Li, X.; Liu, J.; Wang, Z.; Gong, X.; Guo, L.; Song, W., Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis. Energy & Fuels 2014, 28 (1), 522-534. (柳林烟煤模型热解机理模拟，国际上利用ReaxFF MD模拟的第二大煤模型)
Zheng, M.; Li, X.; Liu, J.; Guo, L., Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics. Energy & Fuels 2013, 27 (6), 2942-2951. (烟煤概念模型热解机理模拟)
Zheng, M.; Li, X.; Guo, L., Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics. Journal of Molecular Graphics & Modelling 2013, 41, 1-11. (GMD-Reax算法)
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