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金属研究所 [54]
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期刊论文 [54]
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Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 卷号: 125, 期号: 29, 页码: 15853-15862
作者:
Wang, Simin
;
Sun, Liang
;
Li, Bing
;
Dai, Liang
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2021/10/15
Identification of critical nuclei in the rapid solidification via configuration heredity
期刊论文
Journal of Physics: Condensed Matter, 2021, 卷号: 33, 期号: 17
作者:
Li,Yuan
;
Peng,Ping
;
Xu,Dongsheng
;
Yang,Rui
收藏
  |  
浏览/下载:41/0
  |  
提交时间:2021/10/15
critical nucleus
configuration heredity
rapid solidification
homogeneous nucleation
Dislocation self-interaction in TiAl: Evolution of super-dislocation dipoles revealed by atomistic simulations
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2021, 卷号: 69, 页码: 138-147
作者:
Zhen, Z.
;
Wang, H.
;
Teng, C. Y.
;
Bai, C. G.
;
Xu, D. S.
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  |  
浏览/下载:30/0
  |  
提交时间:2021/10/15
TiAl
Dislocation
Dipole
Mechanical property
Atomistic simulation
Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study
期刊论文
SURFACES AND INTERFACES, 2021, 卷号: 23, 页码: 13
作者:
Soleymanibrojeni, Mohammad
;
Shi, Hongwei
;
Liu, Fuchun
;
Han, En-Hou
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2021/10/15
Silica nanoparticles
Silane treatment
Epoxy matrix
Water at interface
Water clusters
Organic phase free volume
Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 186, 页码: 7
作者:
Zhang, Kangyu
;
Yin, Lichang
;
Liu, Gang
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  |  
浏览/下载:40/0
  |  
提交时间:2021/03/15
Machine learning
Potential energy surface
Atom centered symmetry function
Solid electrolyte
Molecular dynamics simulation
Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water
期刊论文
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 2020, 卷号: 15, 期号: 9, 页码: 8662-8673
作者:
Wang, Haitao
;
Ding, Jiawei
;
Zhang, Ruifeng
;
Han, En-Hou
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2021/02/02
Oxide film
High-temperature water
Interfacial reaction
Ab initio molecular dynamics
Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water
期刊论文
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 2020, 卷号: 15, 期号: 9, 页码: 8662-8673
作者:
Wang, Haitao
;
Ding, Jiawei
;
Zhang, Ruifeng
;
Han, En-Hou
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2021/02/02
Oxide film
High-temperature water
Interfacial reaction
Ab initio molecular dynamics
Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2020, 卷号: 307, 页码: 10
作者:
Soleymanibrojeni, Mohammad
;
Shi, Hongwei
;
Liu, Fuchun
;
Han, En-Hou
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2021/02/02
Water at interface
Subdiffusion behavior
Power spectra
RDF
SDF
Hydrogen bond energy
Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2020, 卷号: 307, 页码: 10
作者:
Soleymanibrojeni, Mohammad
;
Shi, Hongwei
;
Liu, Fuchun
;
Han, En-Hou
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2021/02/02
Water at interface
Subdiffusion behavior
Power spectra
RDF
SDF
Hydrogen bond energy
Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 173, 页码: 11
作者:
Soleymanibrojeni, Mohammad
;
Shi, Hongwei
;
Liu, Fuchun
;
Han, En-Hou
收藏
  |  
浏览/下载:38/0
  |  
提交时间:2021/02/02
Radial distribution function
Water self-diffusion
Glass transition temperature
Alumina interface
Aluminum ion hydration shells
Water aluminum reaction
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