论文与专著----高性能计算与化学信息学课题组

Xiaoxia Li*, Mo Zheng*, Chunxing Ren, and Li Guo. ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion, Energy & Fuels 2021, 35(邀请综述：反应分子动力学模拟多种燃料热解与氧化过程，50份免费下载)
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)
Mo Zheng, Xiaoxia Li, Li Guo, Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics, Journal of Analytical and AppliedPyrolysis 155 (2021) 105048 (煤热解二次反应中焦的形成趋势)
Mingjie Gao, Xiaoxia Li, Xin Guo, Lei Chen, Laizhi Sun, Shuangxia Yang, Xinping Xie, Dongliang Hua, Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFFmolecular dynamics, Journal of Analytical and Applied Pyrolysis 156 (2021) 105109 (府谷煤热解中氧的动态迁移)
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. 2020, 36 , 2003037 (2 of 11)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. 2020, 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?夥从π形墓残杂氩钜?
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 (5),2079-2092 (CL-20/TNT共晶降感反应机理, Special issue: Women in Computational Chemistry)
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)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, 197–205Mingjie 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 Ren, Xiaoxia Li, Li Guo, Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations (CL-20热分解反应机理的ReaxFF分子动力学模拟). ActaPhysico-Chimica Sinica (物理化学学报) 2018, 34 (10), 1151-1162.(Special issue: Molecular Simulations in Materials Science)
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, 222,753-765. (利用24组分模型的ReaxFF MD模拟，考察PR-1热解反应、评估替代燃料模型)
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)
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 201731, 8434-8444(ReaxFF MD模拟火箭燃料RP-1燃烧过程的碳烟形成机理)
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.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.
陶晓芳, 李晓霞, 郭力. MD模拟GPU并行计算现状研究, 计算机与应用化学 2017, 34 (5), 337-.陶晓芳, 李晓霞, 郭力. MD模拟GPU并行计算现状研究, 计算机与应用化学 2017, 34 (5), 337-.
Tingting Zhang, Xiaoxia Li, Xianjie Qiao, Mo Zheng,Li Guo,Wenli Song, Weigang Lin, Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFFMolecular Dynamics Simulations. Energy & Fuels 2016, 30 (4), 3140-3150(ReaxFF MD模拟木质素热解机理)
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.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.
Mo Zheng, Ze Wang, Xiaoxia Li, Xianjie Qiao, Wenli Song, Li Guo. Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics. Fuel, 2016. 177: p. 130-141.(ReaxFF MD模拟纤维素热解机理)
李晓霞, 郑默, 韩君易, 郭力, 刘晓龙, 乔显杰, 袁小龙. 煤热解模拟新方法—ReaxFF MD的GPU并行与化学信息学分析. 中国科学化学, 2015, 45(4): 373-382.女化学家专刊(Ⅱ)专题论述文章)李晓霞, 郑默, 韩君易, 郭力, 刘晓龙, 乔显杰, 袁小龙. 煤热解模拟新方法—ReaxFF MD的GPU并行与化学信息学分析. 中国科学化学, 2015, 45(4): 373-382.女化学家专刊(Ⅱ)专题论述文章)
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.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.
Xiaoxia Li, Mo Zheng, Jian Liu, Li Guo. Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis. Molecular Simulation 2015, 41(1-3),13-27 (应邀撰写的化学反应模拟综述文章)
Jian Liu, Xiaoxia Li, Li Guo, Mo Zheng, Junyi Han, Xiaolong Yuan, Fengguan Nie, Xiaolong Liu. Reaction Analysis and Visualization of ReaxFF Molecular Dynamics Simulations.Journal of Molecular Graphics and Modelling 2014, 53(9)13-22. (国际上首个ReaxFF MD??学反应与可视化程序系统VARxMD)
Xiaolong Liu, Xiaoxia Li, Jian Liu, Ze Wang, Bin Kong, Xiaomin Gong, Xiaozhen Yang, Weigang Lin, Li Guo. Study of high density polyethylene (HDPE)pyrolysis with reactive molecular dynamics. Polymer Degradation and Stability 2014, 104(June), 62-70 (利用ReaxFF MD首次模拟聚乙烯(HDPE)的热解反应)
刘健,李晓霞,郭力,郑默,韩君易,袁小龙,聂峰光,刘晓龙. 反应分子动力学(ReaxFF MD)模拟结果分析工具VARxMD, 计算机与应用化学, 2014, 31(6):641-647(VARxMD也就是在稍早的ReaxFF MD文章中用到的VARMD，后根据reviewer的建议加了字母x来突出化学反应分析的特色)
Mo Zheng, Xiaoxia Li, Jian Liu, Ze Wang, Xiaomin Gong, Li Guo, and Wenli Song. Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis. Energy and Fuels 2014, 28(1),522-534(利用国际上首个GPU加速的ReaxFF MD程序GMD-Reax模拟柳林煤热解，揭示了丰富的反应机理信息)
Mo Zheng, Xiaoxia Li, Jian Liu, Li Guo.Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics. Energy and Fuels 2013, 27(6):2942-2951.Mo Zheng, Xiaoxia Li, Jian Liu, Li Guo.Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics. Energy and Fuels 2013, 27(6):2942-2951.
Mo Zheng, Xiaoxia Li, Li Guo. Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics. Journal of Molecular Graphics and Modelling 2013, 41, (April), 1-11.(国际上首个GPU加速的ReaxFF MD程序)
Simiao Wang, Bin Kong, Erik Nies, Xiaoxia Li, Xiaozhen Yang. Two mechanisms of polymer chain crystallization within nanoglobule. Polymer. 2013;54(15):4030-4036Simiao Wang, Bin Kong, Erik Nies, Xiaoxia Li, Xiaozhen Yang. Two mechanisms of polymer chain crystallization within nanoglobule. Polymer. 2013;54(15):4030-4036
王思邈, 陶晓芳, 石静, 孔滨, 余翔, 刘文志, 聂峰光, 李晓霞*, 杨小震, 聚合物纳米球结晶机理的计算机模拟, 中国科学：化学, 2013,(1):49-54王思邈, 陶晓芳, 石静, 孔滨, 余翔, 刘文志, 聂峰光, 李晓霞*, 杨小震, 聚合物纳米球结晶机理的计算机模拟, 中国科学：化学, 2013,(1):49-54
刘忠亮, 李晓霞，石静，郭力，孔滨，杨小震，分子动力学模拟LINCS约束算法的GPU并行化, 计算机与应用化学, 2012, 29(8)907-912刘忠亮, 李晓霞，石静，郭力，孔滨，杨小震，分子动力学模拟LINCS约束算法的GPU并行化, 计算机与应用化学, 2012, 29(8)907-912
石静，李晓霞*，刘忠亮，刘文志，郭力，Particle-Mesh-Ewald(PME)算法在GPU上的实现, 计算机与应用化学, 2012, 29(5):517-522石静，李晓霞*，刘忠亮，刘文志，郭力，Particle-Mesh-Ewald(PME)算法在GPU上的实现, 计算机与应用化学, 2012, 29(5):517-522
李伯杨，聂峰光，李晓霞，郭力, GPU并行计算集群上的LAMMPS分子动力学模拟性能测试，计算机与应用化学, 2011, 28(10):1229-1233李伯杨，聂峰光，李晓霞，郭力, GPU并行计算集群上的LAMMPS分子动力学模拟性能测试，计算机与应用化学, 2011, 28(10):1229-1233
刘文志，李晓霞，郭力，余翔，杨小震, MD模拟中基于GPU的范德华非键作用计算, 计算机与应用化学, 2010, 27(12):1607-1612刘文志，李晓霞，郭力，余翔，杨小震, MD模拟中基于GPU的范德华非键作用计算, 计算机与应用化学, 2010, 27(12):1607-1612
严历，郭力，李晓霞, 分子动力学模拟软件GROMACS向GPGPU移植初探, 计算机与应用化学, 2010, 27(12):1603-1616严历，郭力，李晓霞, 分子动力学模拟软件GROMACS向GPGPU移植初探, 计算机与应用化学, 2010, 27(12):1603-1616