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Structure evolution and stress transition in diamond-like carbon films by glancing angle deposition 期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: 479, 期号: -, 页码: 12—19
Authors:  Lei, Y;  Jiang, JL;  Wang, YB;  Bi, TT;  Zhang, LJ
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MOLECULAR-DYNAMICS SIMULATION  AMORPHOUS-CARBON  COMPRESSIVE STRESS  INTERNAL-STRESS  TRIBOLOGICAL BEHAVIOR  SUBPLANTATION MODEL  RESIDUAL-STRESS  GROWTH  SURFACE  FABRICATION  
Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+) 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2019, 卷号: 277, 期号: -, 页码: 409—417
Authors:  Guo, XJ;  Qian, HL;  Dai, JX;  Liu, WH;  Hu, JT;  Shen, RF;  Wang, JQ
View  |  Adobe PDF(2195Kb)  |  Favorite  |  View/Download:15/3  |  Submit date:2019/12/30
MOLECULAR-DYNAMICS SIMULATION  CHARGE DECOMPOSITION ANALYSIS  SALT REACTOR  1ST-PRINCIPLES DESCRIPTION  LIQUID BEF2  BASIS-SETS  MIXTURES  THORIUM  SCHEME  
Effects of Y on helium behavior in Y-doped TiH2 films prepared by magnetron sputtering 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 744, 页码: 778-784
Authors:  Han, ZB;  Wang, CJ;  Cheng, GJ;  Zhang, HL;  Su, RR;  Duan, YM;  Gao, J;  Ni, XJ;  Ye, BJ;  Zhang, W;  Shi, LQ
View  |  Adobe PDF(1016Kb)  |  Favorite  |  View/Download:78/13  |  Submit date:2018/09/06
Molecular-dynamics Simulation  Titanium Tritide  Temperature  Evolution  Alloy  He  
Evaporation of nanoscale water on a uniformly complete wetting surface at different temperatures 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 17, 页码: 12272-12277
Authors:  Guo, YW;  Wan, RZ
View  |  Adobe PDF(2242Kb)  |  Favorite  |  View/Download:51/16  |  Submit date:2018/09/06
Molecular-dynamics  Droplet Evaporation  Patterned Surfaces  Deposition  Liquid  Model  Coefficient  Simulation  Monolayers  Interface  
Sharing of Na+ by Three -COO- Groups at Deprotonated Carboxyl-Terminated Self-Assembled Monolayer-Charged Aqueous Interface 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 16, 页码: 9111-9116
Authors:  Liu, X;  Huang, G;  Hu, KK;  Sheng, N;  Tian, CS;  Shen, YR;  Wen, YC;  Shi, GS;  Fang, HP
View  |  Adobe PDF(1237Kb)  |  Favorite  |  View/Download:86/17  |  Submit date:2018/09/06
Sum-frequency Generation  Space Gaussian Pseudopotentials  Molecular-dynamics Simulation  X-ray-absorption  Hofmeister Series  Water Orientation  Spectroscopy  Ion  Potentials  Binding  
Composition- and temperature-dependent liquid structures in Al-Cu alloys: an ab initio molecular dynamics and x-ray diffraction study 期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 卷号: 29, 期号: 3, 页码: -
Authors:  Xiong, LH;  Wang, XD;  Cao, QP;  Zhang, DX;  Xie, HL;  Xiao, TQ;  Jiang, JZ
View  |  Adobe PDF(7422Kb)  |  Favorite  |  View/Download:83/7  |  Submit date:2017/12/08
Non-arrhenius Diffusivity  Al-cu Binary Alloys  Structural Evolution  Ab Initio Molecular Dynamics Simulation  X-ray Diffraction  
S-shaped velocity deformation induced by ionic hydration in aqueous salt solution flow 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 44, 页码: 30055-30062
Authors:  Fan, W;  Chen, JG;  Lei, XL;  Fang, HP
View  |  Adobe PDF(1844Kb)  |  Favorite  |  View/Download:50/10  |  Submit date:2018/08/30
Molecular-dynamics Simulation  Frequency Raman-scattering  Initio Qm/mm Dynamics  Liquid Water  Electrolyte-solutions  Dielectric-relaxation  Nacl Solutions  Solvation  Mobility  Chloride  
Dynamic Cooperation of Hydrogen Binding and pi Stacking in ssDNA Adsorption on Graphene Oxide 期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2017, 卷号: 23, 期号: 53, 页码: 13100-13104
Authors:  Xu, Z;  Lei, XL;  Tu, YS;  Tan, ZJ;  Song, B;  Fang, HP
View  |  Adobe PDF(1180Kb)  |  Favorite  |  View/Download:62/17  |  Submit date:2018/08/30
Molecular-dynamics  Carbon Nanotube  Dna  Functionalization  Simulation  Nanomaterials  Nanomedicine  Nucleobases  Challenges  Membrane  
Defect-Induced Wetting Behavior on Solid Polar Surfaces with Small Charge Dipole Length 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 卷号: 121, 期号: 32, 页码: 17365-17370
Authors:  Liu, YF;  Liu, Y;  Tu, YS;  Wang, CL;  Xu, YS
View  |  Adobe PDF(2705Kb)  |  Favorite  |  View/Download:85/15  |  Submit date:2018/08/30
Water Channel  Molecular-structure  Room-temperature  Contact-angle  Ordered Water  Proteins  Hydrophobicity  Simulation  Interfaces  Nanotubes  
MD and OKMC simulations of the displacement cascades in nickel 期刊论文
NUCLEAR SCIENCE AND TECHNIQUES, 2016, 卷号: 27, 期号: 3, 页码: -
Authors:  Xiao, WJ;  Wu, GY;  Li, MH;  Deng, HQ;  Zhang, W;  Huai, P;  Hu, WY;  Hu, WY (reprint author), Hunan Univ, Dept Appl Phys, Sch Phys & Elect, Changsha 410012, Hunan, Peoples R China.
View  |  Adobe PDF(674Kb)  |  Favorite  |  View/Download:61/17  |  Submit date:2017/03/02
Displacement Cascades  Molecular Dynamics Simulation  Object Kinetic Monte Carlo