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西安交通大学 [5]
清华大学 [2]
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安徽大学 [2]
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会议论文 [2]
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Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism
期刊论文
CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 203, 页码: 212, 219
作者:
Zhang, YJ
;
Xu, YX
;
Xu, JB
;
Yang, C
;
Zhang, Yujia
收藏
  |  
浏览/下载:48/0
  |  
提交时间:2019/06/14
Alkanes-olefins separation
METAL-ORGANIC FRAMEWORK
Conformation recognition
MOLECULAR-SIEVE
Zeolite
HYDROCARBON SEPARATIONS
Dihedral angle
ADSORPTIVE SEPARATION
GCMC
NANOPOROUS GRAPHENE
NEMD
MEMBRANES
ETHANE
SIMULATIONS
ETHYLENE
INSIGHTS
Layer‐by‐Layer Assembled g‐CN Nanosheets/Cellulose Nanofibers Oriented Membrane‐Filler Leading to Enhanced Thermal Conductivity
期刊论文
Advanced Materials Interfaces, 2019, 卷号: Vol.6 No.4
作者:
Jiasheng Qian
;
Xin Wang
;
Bin Wu
;
Ming Cao
;
Liang Ge
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2019/04/24
graphitic
carbon
nitride
NEMD
simulations
oriented
membrane‐filler
thermal
conductivity
Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism
期刊论文
CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 203, 页码: 212-219
作者:
Zhang, Yujia
;
Xu, Yinxiang
;
Xu, Junbo
;
Yang, Chao
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/30
Alkanes-olefins separation
Conformation recognition
Zeolite
Dihedral angle
GCMC
NEMD
Molecular dynamics simulation of self-assembly and viscosity behavior of PAM and CTAC in salt-added solutions
期刊论文
Journal of Molecular Liquids, 2018, 卷号: 268, 页码: 131-139
作者:
Liu, Dongjie
;
Liu, Fei
;
Zhou, Wenjing
;
Chen, Fei
;
Wei, Jinjia
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/11/26
Cetyltrimethylammonium chloride
Coarse-grained molecular dynamics
Coarse-grained molecular dynamics simulations
Interconnected network
Molecular dynamics simulations
Non equilibrium molecular dynamic (NEMD)
Nonionic polymers
Radial distribution functions
"crawling" on the self-assembly system: A molecular simulation of peptide position adjusting over self-assembly block
会议论文
MATEC Web of Conferences
作者:
Zhang, T.
;
Shen, B.
;
Shi, X.
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/12/30
Amino acids
Assembly
Manufacture
Molecular dynamics
Peptides
Reaction kinetics
Molecular simulations
Non equilibrium molecular dynamic (NEMD)
Potential of mean force
Reaction coordinates
Self assembly process
Self-assembly structure
Umbrella sampling
Weighted histogram analysis method
Self assembly
Molecular dynamics simulation of polycrystalline metal under high velocity nanoscale sliding
期刊论文
Chemical Engineering Transactions, 2017, 卷号: 61, 页码: 859-864
作者:
Chen, Kai
;
Wang, Liangbi
;
Yin, Yantao
;
Wang, Qiuwang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/11/26
Friction behavior
Grain size distribution
Molecular dynamics simulations
Non equilibrium molecular dynamic (NEMD)
Polycrystalline metals
Sliding systems
Temperature profiles
Tribological characteristics
Investigation of Thermal Properties of Ni-Coated Graphene Nanoribbons Based on Molecular Dynamics Methods
期刊论文
JOURNAL OF ELECTRONIC MATERIALS, 2017, 卷号: 46, 期号: 8
作者:
Zhu, Fulong
;
Kan, Yan
;
Tang, Kai
;
Liu, Sheng
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/05
Graphene
thermal properties
NEMD
size dependence
Atomistic studies of shock-induced phase transformations in single crystal iron with cylindrical nanopores
期刊论文
Computational Materials Science, 2016, 卷号: Vol.122, 页码: 1-10
作者:
Wu, L
;
Wang, K
;
Xiao, SF
;
Deng, HQ
;
Zhu, WJ
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/31
Phase transformation
Variants
Cylindrical nanopores
Transformation kinetics
NEMD
Molecular simulation of protein transport controlled by pressure-driven flow in silica nanofluidic channels
期刊论文
BULGARIAN CHEMICAL COMMUNICATIONS, 2015, 卷号: 47, 期号: 4, 页码: 1221-1228
作者:
Liu, K
;
Chen, SL
;
Xiao, SW
;
Zhang, XL
;
Ba, DC
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2016/04/18
Molecular simulation
nanofluidic channel
protein molecules
transport process
NEMD
pressure-driven
nanoscale silica channels
Characterization of mechanical and physical properties of silica aerogels using molecular dynamics simulation
会议论文
作者:
Yeo, Jingjie
;
Lei, Jincheng
;
Liu, Zishun
;
Ng, Teng Yong
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/03
Mechanical and physical properties
Molecular dynamics simulations
Non equilibrium molecular dynamic (NEMD)
Power law exponent
Quenching process
Silica aerogels
Thermal insulators
Ultralight materials
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