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Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation 期刊论文
COMBUSTION AND FLAME, 2022, 卷号: 237, 页码: 12
Authors:  Liu, Han;  Liang, Jinhu;  He, Ruining;  Li, Xiaoxia;  Zheng, Mo;  Ren, Chunxing;  An, Gaojun;  Xu, Ximeng;  Zheng, Zhe
Favorite  |  View/Download：12/0  |  Submit date：2022/06/15
JP-10  ReaxFF MD  Shock tube  Pyrolysis mechanism  
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：36/0  |  Submit date：2021/08/31
ReaxFF MD  Regional reaction tracking  Physical property  Visualization  
ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion 期刊论文
ENERGY & FUELS, 2021, 卷号: 35, 期号: 15, 页码: 11707-11739
Authors:  Li, Xiaoxia;  Zheng, Mo;  Ren, Chunxing;  Guo, Li
Favorite  |  View/Download：27/0  |  Submit date：2021/10/15
Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics 期刊论文
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 2021, 卷号: 156, 页码: 9
Authors:  Gao, Mingjie;  Li, Xiaoxia;  Guo, Xin;  Chen, Lei;  Sun, Laizhi;  Yang, Shuangxia;  Xie, Xinping;  Hua, Dongliang
Favorite  |  View/Download：19/0  |  Submit date：2021/08/31
ReaxFF molecular dynamics simulation  Coal pyrolysis  Organic oxygen  Evolution trend  Migration mechanism  
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：21/0  |  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
Adobe PDF(3203Kb)  |  Favorite  |  View/Download：22/0  |  Submit date：2021/08/31
Hydrogen Peroxide  Organics  Reaxff Md  Dft Calculation  Thermal Runaway  
Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics 期刊论文
ENERGY & FUELS, 2021, 卷号: 35, 期号: 2, 页码: 1677-1690
Authors:  Zheng, Mo;  Li, Xiaoxia;  Guo, Li;  Ge, Wei
Favorite  |  View/Download：21/0  |  Submit date：2021/03/29
Refining Fuel Composition of RP-3 Chemical Surrogate Models by Reactive Molecular Dynamics and Machine Learning 期刊论文
ENERGY & FUELS, 2020, 卷号: 34, 期号: 9, 页码: 11381-11394
Authors:  Han, Song;  Li, Xiaoxia;  Guo, Li;  Sun, Haiyun;  Zheng, Mo;  Ge, Wei
Favorite  |  View/Download：10/0  |  Submit date：2021/03/29
不同种类木质素热解的反应分子动力学模拟 学位论文
博士: 中国科学院大学, 2020
Authors:  张婷婷
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反应分子动力学,木质素模型,热解,同步辐射真空紫外光电离质谱分析实验,反应机理  
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
Adobe PDF(5866Kb)  |  Favorite  |  View/Download：11/0  |  Submit date：2021/09/07
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