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期刊论文 [56]
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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
作者:
Tang, Yujie
;
Zheng, Mo
;
Ren, Chunxing
;
Li, Xiaoxia
;
Guo, Li
收藏
  |  
浏览/下载:20/0
  |  
提交时间: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
作者:
Li, Xiaoxia
;
Zheng, Mo
;
Ren, Chunxing
;
Guo, Li
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  |  
浏览/下载:23/0
  |  
提交时间: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
作者:
Gao, Mingjie
;
Li, Xiaoxia
;
Guo, Xin
;
Chen, Lei
;
Sun, Laizhi
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  |  
浏览/下载:22/0
  |  
提交时间: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
作者:
Zheng, Mo
;
Li, Xiaoxia
;
Guo, Li
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  |  
浏览/下载:18/0
  |  
提交时间: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
作者:
Qian, Yanan
;
Xu, Wei
;
Zhan, Jin-Hui
;
Jia, Xuewu
;
Zhang, Fan
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浏览/下载:16/0
  |  
提交时间:2021/08/31
Hydrogen Peroxide
Organics
Reaxff Md
Dft Calculation
Thermal Runaway
Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2021, 卷号: 405, 页码: 13
作者:
Batuer, Adili
;
Chen, Dezhen
;
He, Xingchu
;
Huang, Zhen
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  |  
浏览/下载:38/0
  |  
提交时间:2021/10/27
Waste cotton
ReaxFF-MD
TG-FTIR
Pyrolysis
Volatile evolution
Volatile removal ratio
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
作者:
Zheng, Mo
;
Li, Xiaoxia
;
Guo, Li
;
Ge, Wei
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浏览/下载:49/0
  |  
提交时间: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
作者:
Han, Song
;
Li, Xiaoxia
;
Guo, Li
;
Sun, Haiyun
;
Zheng, Mo
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  |  
浏览/下载:39/0
  |  
提交时间:2021/03/29
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
作者:
Zheng, Mo
;
Pan, Yang
;
Wang, Ze
;
Li, Xiaoxia
;
Guo, Li
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2020/05/21
Coal pyrolysis
SVUV-PIMS
ReaxFF MD simulation
Py-GC/MS
Reaction pathways
Reactive molecular dynamic simulations of the CO2 gasification effect on the oxy-fuel combustion of Zhundong coal char
期刊论文
FUEL PROCESSING TECHNOLOGY, 2020, 卷号: 199, 页码: 10
作者:
Hong, Dikun
;
Si, Ting
;
Li, Xiaoxia
;
Guo, Xin
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  |  
浏览/下载:28/0
  |  
提交时间:2020/03/24
Oxy-fuel combustion
Zhundong coal char
CO2 gasification
Reactive force field
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