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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
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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
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  |  
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
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  |  
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
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  |  
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
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  |  
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)
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View/Download:22/0
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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
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  |  
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
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  |  
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
Adobe PDF(8048Kb)
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View/Download:13/0
  |  
Submit date:2021/09/07
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)
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View/Download:11/0
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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