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Visualized Reaction Tracking and Physical Property Analysis for a Picked 3D Area in a Reactive Molecular Dynamics Simulation System 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2021, 卷号: 37, 期号: 10, 页码: 11
Authors:  Tang, Yujie;  Zheng, Mo;  Ren, Chunxing;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:4/0  |  Submit date:2021/08/31
ReaxFF MD  Regional reaction tracking  Physical property  Visualization  
Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics 期刊论文
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 155, 页码: 11
Authors:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:2/0  |  Submit date:2021/08/31
Char  soot precursors  Secondary reactions  Large-scale ReaxFF MD simulation  Tar radicals  Competitive reactions  
Atomic insights into the thermal runaway process of hydrogen peroxide and 1,3,5-trimethybenzene mixture: Combining ReaxFF MD and DFT methods 期刊论文
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION, 2021, 卷号: 147, 页码: 578-588
Authors:  Qian, Yanan;  Xu, Wei;  Zhan, Jin-Hui;  Jia, Xuewu;  Zhang, Fan
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Hydrogen Peroxide  Organics  Reaxff Md  Dft Calculation  Thermal Runaway  
反应分子动力学模拟揭示CL-20共晶热分解全景式反应机理 学位论文
博士: 中国科学院大学, 2020
Authors:  任春醒
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反应分子动力学reaxff Md,Cl-20共晶,Cl-20主客体含能材料,热分解反应机理,组分间相互作用  
ReaxFF MD反应分子体系时空性质分析与可视化 学位论文
硕士: 中国科学院大学, 2020
Authors:  唐钰杰
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Reaxff Md,varxMd,区域反应追踪,物理性质分析,可视化  
Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments 期刊论文
FUEL, 2020, 卷号: 268, 页码: 12
Authors:  Zheng, Mo;  Pan, Yang;  Wang, Ze;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:47/0  |  Submit date:2020/05/21
Coal pyrolysis  SVUV-PIMS  ReaxFF MD simulation  Py-GC/MS  Reaction pathways  
Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation 期刊论文
FUEL, 2019, 卷号: 253, 页码: 910-920
Authors:  Zheng, Mo;  Li, Xiaoxia;  Wang, Meijun;  Guo, Li
Favorite  |  View/Download:72/0  |  Submit date:2019/09/03
Low-rank coal pyrolysis  Tar products  ReaxFF MD simulation  Dynamic profile  Detailed structure  
外热式内构件固定床/移动床煤热解反应器的数值模拟 学位论文
博士: 中国科学院研究生院, 2018
Authors:  钱亚男
Adobe PDF(9861Kb)  |  Favorite  |  View/Download:91/1  |  Submit date:2019/03/29
煤热解,反应分子动力学(reaxff Md),Cfd模拟,内构件,固定床/移动床  
Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD 期刊论文
FUEL, 2018, 卷号: 222, 页码: 753-765
Authors:  Han, Song;  Li, Xiaoxia;  Zheng, Mo;  Guo, Li
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Reaxff Md  Rp-1 Surrogate  Multi-component Model  Pyrolysis Reaction Pathways  Reactivity Evaluation  
Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: 34, 期号: 10, 页码: 1151-1162
Authors:  Ren Chunxing;  Li Xiaoxia;  Guo Li
Adobe PDF(897Kb)  |  Favorite  |  View/Download:155/0  |  Submit date:2018/07/06
Cl-20  Thermal Decomposition  Reaction Mechanism  Reaxff Md  Evolution Of Ring Structure