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Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 卷号: 122, 期号: 42, 页码: 9724-9737
Authors:  Qiu, Nianxiang;  Bai, Xiaojing;  Sun, Ningru;  Yu, Xiaohui;  Yang, Longbin;  Li, Yanjun;  Yang, Minghui;  Huang, Qing;  Du, Shiyu
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Molecular-dynamics Simulations  Equation-of-state  Clathrate Hydrate  Hydrogen Storage  Cage Occupancy  Gas-mixtures  Clapeyron Equation  Neon-hydrate  Co2 Capture  Dissociation  
The correlation between mechanical properties and structure of Fe-Ni-P-B amorphous alloys: Ab initio molecular dynamics simulations 期刊论文
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2018, 卷号: 491, 页码: 43106
Authors:  Shi, Luohong;  Li, Qiang;  Duan, Haiming;  Zhang, Wenbiao;  Yang, Weiming;  Li, Hongxiang;  Chang, Chuntao
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Bulk Metallic Glasses  Augmented-wave Method  Plasticity  Strength  Defects  Density  Flow  
Comparison of empirical potentials for calculating structural properties of amorphous carbon films by molecular dynamics simulation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 151, 页码: 246-254
Authors:  Li, Xiaowei;  Wang, Aiying;  Lee, Kwang-Ryeol
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Diamond-like Carbon  Chemical-vapor-deposition  Hydrocarbons  Growth  Energy  Evolution  Atoms  Xps  
The permeation mechanism of organic cations through a CNG mimic channel 期刊论文
PLOS COMPUTATIONAL BIOLOGY, 2018, 卷号: 14, 期号: 8
Authors:  Napolitano, Luisa M. R.;  Marchesi, Arin;  Rodriguez, Alex;  De March, Matteo;  Onesti, Silvia;  Laio, Alessandro;  Torre, Vincent
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Nucleotide-gated Channels  Potassium Channels  Ion Selectivity  Calcium Channels  K++ Channel  Pore  Conduction  Binding  Rods  Permeability  
Commensurate lattice constant dependent thermal conductivity of misoriented bilayer graphene 期刊论文
CARBON, 2018, 卷号: 138, 页码: 451-457
Authors:  Li, Chenyang;  Debnath, Bishwajit;  Tan, Xiaojian;  Su, Shanshan;  Xu, Kui;  Ge, Supeng;  Neupane, Mahesh R.;  Lake, Roger K.
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Few-layer Graphene  Molecular-dynamics  Phonon-dispersion  Raman-scattering  Simulations  Rotations  Transport  Metals  Sheets  
Ferromagnetism and matrix-dependent charge transfer in strained LaMnO3-LaCoO3 superlattices 期刊论文
MATERIALS RESEARCH LETTERS, 2018, 卷号: 6, 期号: 9, 页码: 501-507
Authors:  Wu, Liang;  Chen, Mingfeng;  Li, Changjian;  Zhou, Jun;  Shen, Lei;  Wang, Yujia;  Zhong, Zhicheng;  Feng, Ming;  Zhang, Yujun;  Han, Kun;  Venkatesan, T. Venky;  Pennycook, Stephen J.;  Yu, Pu;  Ma, Jing;  Wang, X. Renshaw;  Ma, Ce-Wen
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Initio Molecular-dynamics  Oxide Interfaces  Heterostructures  Simulation  
Mechanism of contact pressure-induced friction at the amorphous carbon/alpha olefin interface 期刊论文
NPJ COMPUTATIONAL MATERIALS, 2018, 卷号: 4
Authors:  Li, Xiaowei;  Wang, Aiying;  Lee, Kwang-Ryeol
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Diamond-like Carbon  Molecular-dynamics  Biomedical Applications  Boundary Lubrication  Sliding Velocity  Dlc Coatings  Ta-c  Films  Zddp  Glycerol  
Effect of pore density on gas permeation through nanoporous graphene membranes 期刊论文
NANOSCALE, 2018, 卷号: 10, 期号: 30, 页码: 14660-14666
Authors:  Wang, Song;  Tian, Ziqi;  Dai, Sheng;  Jiang, De-en
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Single-layer Graphene  Molecular-dynamics  Porous Graphene  Oxide Membranes  Hydrogen Purification  Water Desalination  Isotope-separation  Carbon Membranes  Transport  Helium  
Order in metallic glass: Maximum uniformity distribution of cluster electrochemical potential 期刊论文
MATERIALS CHEMISTRY AND PHYSICS, 2018, 卷号: 215, 页码: 305-309
Authors:  Li, Yawen;  Du, Jinglian;  Wang, Junqiang;  Wen, Bin;  Wang, Qian
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Medium-range Order  Structural Model  Electronegativity Equalization  Materials Science  Liquid  Alloys  
Commensurate lattice constant dependent thermal conductivity of misoriented bilayer graphene 期刊论文
CARBON, 2018, 卷号: 138, 页码: 451-457
Authors:  Li, Chenyang;  Debnath, Bishwajit;  Tan, Xiaojian;  Su, Shanshan;  Xu, Kui;  Ge, Supeng;  Neupane, Mahesh R.;  Lake, Roger K.
Favorite  |  View/Download:9/0  |  Submit date:2018/12/04
Few-layer Graphene  Molecular-dynamics  Phonon-dispersion  Raman-scattering  Simulations  Rotations  Transport  Metals  Sheets