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聚叠氮缩水甘油醚GAP热分解特性研究
期刊论文
OAI收割
工程热物理学报, 2024, 卷号: 45, 期号: 09, 页码: 2839-2846
作者:
周银涛
;
初庆钊
;
廖丽涓
;
毛倩
;
石保禄
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2024/10/18
分子动力学
ReaxFF反应力场
聚叠氮缩水甘油醚
热分解机理
Atomic-level analysis of migration and transformation of organic sodium in high-alkali coal pyrolysis using reactive molecular dynamics simulations
期刊论文
OAI收割
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 2023, 卷号: 11, 期号: 3, 页码: 110189
作者:
Sun C(孙岑)
;
Zhu, Aixue
;
Xu, Tong
;
Wei XL(魏小林)
;
Hong, Dikun
  |  
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2023/09/05
Inherent organic sodium
ReaxFF
Pyrolysis
Molecular simulation
Py-GC/MS
A chemo mechanical coupling model of oxidation and interlayer cracking of copper nanowires
期刊论文
OAI收割
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2023, 卷号: 174, 页码: 105259
作者:
Gong, Yulong
;
Yan, Xin
;
Wen JC(温济慈)
;
Meng, Qinghua
;
Li, Ang
  |  
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2023/04/20
Chemo mechanical coupling
Interlayer cracking
ReaxFF
Energy release rate
Oxidation
Copper nanowires
Pyrolytic stage evolution mechanism of Zhundong coal based on reaction consistency analysis of mono/multi molecular models
期刊论文
OAI收割
FUEL, 2023, 卷号: 333, 页码: 17
作者:
Xin, Haihui
;
Zhou, Banghao
;
Tian, Wenjiang
;
Qi, Xu-yao
;
Zheng, Mo
  |  
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2023/02/24
Coal pyrolysis
ReaxFF
Coal fire
Reaction pathway
Co-pyrolysis behaviors of coal and polyethylene by combining in-situ Py-TOF-MS and reactive molecular dynamics
期刊论文
OAI收割
FUEL, 2023, 卷号: 331, 页码: 14
作者:
Feng, Wei
;
Zheng, Mo
;
Jin, Lijun
;
Bai, Jin
;
Kong, Lingxue
  |  
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2023/02/24
Low-rank coal
Polyethylene
Co-pyrolysis
ReaxFF MD
Py-TOF-MS
Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation
期刊论文
OAI收割
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 211
作者:
Wang, Junxia
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/08/02
ReaxFF simulation
Grottoes
Dissociation
Breakage
Migration
Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation
期刊论文
OAI收割
COMBUSTION AND FLAME, 2022, 卷号: 237, 页码: 12
作者:
Liu, Han
;
Liang, Jinhu
;
He, Ruining
;
Li, Xiaoxia
;
Zheng, Mo
  |  
收藏
  |  
浏览/下载:51/0
  |  
提交时间: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
OAI收割
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:89/0
  |  
提交时间:2021/08/31
ReaxFF MD
Regional reaction tracking
Physical property
Visualization
Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation
期刊论文
OAI收割
FUEL, 2021, 卷号: 298, 页码: 9
作者:
Wang, Jin
;
Hou, Quanlin
;
Zeng, Fangui
;
Guo, Guang-Jun
  |  
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2021/10/19
Bituminous coal
Mechanolysis mechanism
Gas generation
Free radicals
ReaxFF MD
Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics
期刊论文
OAI收割
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
  |  
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2021/08/31
ReaxFF molecular dynamics simulation
Coal pyrolysis
Organic oxygen
Evolution trend
Migration mechanism