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The stability of graphene-based Mobius strip with vacancy and at high-temperature
期刊论文
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 卷号: 32, 期号: 31, 页码: 9
作者:
Yang, Kaishuai
;
Zhang, Chuanguo
;
Zheng, Xiaohong
;
Wang, Xianlong
;
Zeng, Zhi
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2020/03/31
Graphene-based Mobius strip
mono-vacancy defect
melting temperature
Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2018, 卷号: 271, 页码: 550-556
作者:
Jiang, Kun
;
Liu, Xiaomin
;
Huo, Feng
;
Dong, Kun
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  |  
浏览/下载:44/0
  |  
提交时间:2019/04/03
Ionic Liquid
Viscosity
Hydrogen Bond
Molecule Dynamics Simulation
Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics
期刊论文
FUEL, 2018, 卷号: 233, 页码: 867-876
作者:
Zheng, Mo
;
Li, Xiaoxia
;
Guo, Li
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  |  
浏览/下载:30/0
  |  
提交时间:2018/10/11
Reaxff Molecular Dynamics
Coal Pyrolysis
Coal Oxidation
Nox Emission
Nitrogen Transformation
Reaction Mechanisms
Thermal rectification in Y-junction carbon nanotube bundle
期刊论文
CARBON, 2018, 卷号: 140, 页码: 673-679
作者:
Aiyiti, Adili
;
Zhang, Zhongwei
;
Chen, Bensong
;
Hu, Shiqian
;
Chen, Jie
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  |  
浏览/下载:31/0
  |  
提交时间:2019/12/25
CNTs
Thermal rectification
MD simulations
Thermal diode
Thermal conductivity
The Influence of Instrumental Line Shape Degradation on the Partial Columns of O-3, CO, CH4 and N2O Derived from High-Resolution FTIR Spectrometry
期刊论文
REMOTE SENSING, 2018, 卷号: 10, 期号: 12, 页码: 14
作者:
Sun, Youwen
;
Liu, Cheng
;
Chan, Kalok
;
Wang, Wei
;
Shan, Changong
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  |  
浏览/下载:2/0
  |  
提交时间:2020/03/31
instrument line shape
FTIR
partial column
NDACC
The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2018, 卷号: 269, 页码: 298-303
作者:
Liu, Guokui
;
Feng, Jin
;
Wang, Honglei
;
Gao, Fengfeng
;
Wei, Yaoyao
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  |  
浏览/下载:42/0
  |  
提交时间:2018/12/21
Molecular dynamics
Metadynamics simulations
Cloud point
Tetrabutylammonium dodecyl sulfate
Study on failure mechanism of Cu-polyethylene-Cu sandwich structure by molecular dynamics simulation
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 154, 页码: 315-324
作者:
Meng CY(孟昶宇)
;
Liao LJ(廖丽涓)
;
Huang CG(黄晨光)
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  |  
浏览/下载:55/0
  |  
提交时间:2018/10/30
Failure Mechanism
Sandwich Structure
Molecular Dynamics
Thickness-dependence
Micro-void Nucleation
Dihedral Distribution
Understanding Interlayer Coupling in TMD-hBN Heterostructure by Raman Spectroscopy
期刊论文
IEEE TRANSACTIONS ON ELECTRON DEVICES, 2018, 卷号: 65, 期号: 10, 页码: 4059-4067
作者:
Ding, L
;
Ukhtary, MS
;
Chubarov, M
;
Choudhury, TH
;
Zhang, F
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  |  
浏览/下载:28/0
  |  
提交时间:2018/12/25
2-D material
interference effect
low-frequency (LF) vibration
Raman enhancement
Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1
期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2018, 卷号: 76, 页码: 53-60
作者:
Li, Yaping
;
Peng, Jiale
;
Zhou, Yeheng
;
Li, Penghua
;
Li, Yingying
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2018/11/12
Checkpoint kinase 1 inhibitor
Virtual screening
Pharmacophore modeling
Molecular docking
Molecular dynamics simulations
Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics
期刊论文
FUEL PROCESSING TECHNOLOGY, 2018, 卷号: 178, 页码: 197-205
作者:
Gao, Mingjie
;
Li, Xiaoxia
;
Guo, Li
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  |  
浏览/下载:37/0
  |  
提交时间:2018/10/11
Reaxff Molecular Dynamics
Coal Pyrolysis
Fugu Coal
Reaction Mechanism
Pyrolyzate Yield Prediction
Elevated Temperature Effect
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