成果/Result
- Thermal decomposition mechanisms of MgCl2?6H2O and MgCl2?H2O被引量：176收藏
- 作者：Huang, Qiongzhu Lu, Guimin Wang, Jin Yu, Jianguo
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS 2011
- 关键词：MgCl2 center dot 6H(2)O MgCl2 center dot H2O Dehydration Hydrolysis Thermal decomposition
- Effect of additives on the morphology of calcium sulfate hemihydrate: Experimental and molecular dynamics simulation studies被引量：98收藏
- 作者：Mao, Xiulong Song, Xingfu Lu, Guimin Xu, Yanxia Sun, Yuzhu Yu, Jianguo
- 机构：E China Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING JOURNAL 2015
- 关键词：Crystal morphology Calcium sulfate hemihydrate Additives Molecular dynamics simulation Binding energy
- Effects of Metal Ions on Crystal Morphology and Size of Calcium Sulfate Whiskers in Aqueous HCl Solutions被引量：71收藏
- 作者：Mao, Xiulong Song, Xingfu Lu, Guimin Sun, Yuzhu Xu, Yanxia Yu, Jianguo
- 机构：E China Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2014
- 关键词：Sulfur compounds - Calcium compounds - Metals - Chlorine compounds - Morphology - Aspect ratio - Phase composition
- Control of Crystal Morphology and Size of Calcium Sulfate Whiskers in Aqueous HCl Solutions by Additives: Experimental and Molecular Dynamics Simulation Studies被引量：71收藏
- 作者：Mao, Xiulong Song, Xingfu Lu, Guimin Sun, Yuzhu Xu, Yanxia Yu, Jianguo
- 机构：E China Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2015
- 关键词：Aspect ratio - Calcium compounds - Chlorine compounds - Driers (materials) - Sulfur compounds - Morphology
- Molecular Dynamics Simulations of the Local Structures and Transport Coefficients of Molten Alkali Chlorides被引量：64收藏
- 作者：Wang, Jia Sun, Ze Lu, Guimin Yu, Jianguo
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2014
- 关键词：Molecular dynamics - Temperature distribution - Lithium compounds - Crystal structure - Diffusion in liquids - Angular distribution - Cesium compounds - Thermal conductivity
- Molecular dynamics study of the transport properties and local structures of molten binary systems (Li, Na)Cl, (Li, K)Cl and (Na, K)Cl被引量：63收藏
- 作者：Wang, Jia Wu, Jie Sun, Ze Lu, Guimin Yu, Jianguo
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2015
- 关键词：Radial distribution functions Density Diffusion coefficient Viscosity Ionic conductivity
- Machine-Learning-Driven Simulations on Microstructure and Thermophysical Properties of MgCl2-KCl Eutectic被引量：59收藏
- 作者：Liang, Wenshuo Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：ACS APPLIED MATERIALS & INTERFACES 2021
- 关键词：MgCl2-KCl eutectic microstructure thermophysical properties machine learning deep potential
- First-principles molecular dynamics simulations on the local structure and thermo-kinetic properties of molten magnesium chloride被引量：59收藏
- 作者：Liang, Wenshuo Wu, Jie Ni, Haiou Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2020
- 关键词：First-principles molecular dynamics Molten salt MgCl2 Local structure Thermo-kinetic properties
- Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials被引量：52收藏
- 作者：Liang, Wenshuo Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 2021
- 关键词：Deep potentials Molecular dynamics simulations Alkali chlorides Local structure Transport properties
- Local structure elucidation and properties prediction on KCl-CaCl2 molten salt: A deep potential molecular dynamics study被引量：51收藏
- 作者：Bu, Min Liang, Wenshuo Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：SOLAR ENERGY MATERIALS AND SOLAR CELLS 2021
- 关键词：Concentrated solar power (CSP) KCl-CaCl2 molten salt Deep potential Network structure Thermophysical properties
- Density functional theory study on the thermodynamics and mechanism of carbon dioxide capture by CaO and CaO regeneration被引量：50收藏
- 作者：Sun, Ze Wang, Jia Du, Wei Lu, Guimin Li, Ping Song, Xingfu Yu, Jianguo
- 机构：E China Univ Sci & Technol
- 来源：RSC ADVANCES 2016
- 关键词：Thermodynamics - Calcination - Calcium carbonate - Density functional theory - Activation energy - Calcite - Carbonation
- Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine-Learning-Based Deep Potential被引量：49收藏
- 作者：Liang, Wenshuo Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：ADVANCED THEORY AND SIMULATIONS 2020
- 关键词：deep potentials machine learning magnesium chloride molecular dynamics simulations
- Molecular simulation of the structure and physical properties of alkali nitrate salts for thermal energy storage被引量：48收藏
- 作者：Ni, Haiou Wu, Jie Sun, Ze Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：RENEWABLE ENERGY 2019
- 关键词：Energy storage Molecular dynamics simulation Nitrate salts Molten salt Physical properties
- Catalytic Graphitization of Coal-Based Carbon Materials with Light Rare Earth Elements被引量：43收藏
- 作者：Wang, Rongyan Lu, Guimin Qiao, Wenming Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：LANGMUIR 2016
- 关键词：Rare earth elements - Carbides - Graphitization - Energy dispersive spectroscopy - Interfaces (materials) - Scanning electron microscopy - Rare earths - X ray diffraction - Electron diffraction - High resolution transmission electron microscopy
- Development of a visco-plastic constitutive modeling for thixoforming of AA6061 in semi-solid state被引量：42收藏
- 作者：Wang, JiaoJiao Phillion, A. B. Lu, GuiMin
- 机构：E China Univ Sci & Technol;Univ British Columbia
- 来源：JOURNAL OF ALLOYS AND COMPOUNDS 2014
- 关键词：Semi-solid Constitutive modeling Thixoforming Liquid fraction Thixotropic compression
- Mechanism and Kinetics of Thermal Decomposition of MgCl2 x 6H2O被引量：41收藏
- 作者：Huang, Qiong-Zhu Lu, Gui-Min Wang, Jin Yu, Jian-Guo
- 机构：E China Univ Sci & Technol
- 来源：METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE 2010
- Insight into the viscosity enhancement ability of Ca(NO3)2 on the binary molten nitrate salt: A molecular dynamics simulation study被引量：39收藏
- 作者：Ni, Haiou Wu, Jie Sun, Ze Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING JOURNAL 2019
- 关键词：Energy storage Molecular dynamics simulation Molten salt Viscosity enhancement
- Molecular dynamics simulations of lanthanum chloride by deep learning potential被引量：33收藏
- 作者：Feng, Taixi Zhao, Jia Liang, Wenshuo Lu, Guimin
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：COMPUTATIONAL MATERIALS SCIENCE 2022
- 关键词：Molten LaCl 3 Machine learning Molecular dynamics Structure information Property
- Composition-dependent microstructure evolution in liquid MgCl2-KCl: A first-principles molecular dynamics study被引量：32收藏
- 作者：Liang, Wenshuo Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2020
- 关键词：First-principles calculation Molecular dynamics Molten salt MgCl2-KCl Loot structure Network structure
- Microstructural Evolution of 6061 Alloy during Isothermal Heat Treatment被引量：32收藏
- 作者：Wang, Na Zhou, Zhimin Lu, Guimin
- 机构：Northeastern Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 2011
- 关键词：Semi-solid forming Near-liquidus semi-continuous casting 6061 alloy Pre-deformation Partial remelting Coarsening
- The influence of NaCl concentration on the (LiCl-KCl) eutectic system and temperature dependence of the ternary system被引量：31收藏
- 作者：Wu, Jie Wang, Jia Ni, Haiou Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol; East China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2018
- 关键词：Ternary molten salts Reverse non-equilibrium molecular dynamic simulation The correlation of local structure and properties
- Investigation on electrochemical behaviors of Ni(II) impurity in LiCl-KCl melt被引量：30收藏
- 作者：Liu, Zhaoting Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol
- 来源：SEPARATION AND PURIFICATION TECHNOLOGY 2021
- 关键词：Electrochemical behavior Standard rate constant Nucleation mechanism Exchange current density
- Catalytic graphitization of carbon/carbon composites by lanthanum oxide被引量：29收藏
- 作者：Zhang Can Lu Guimin Sun Ze Yu Jianguo
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：JOURNAL OF RARE EARTHS 2012
- 关键词：lanthanum oxide catalytic graphitization C/C composites rare earths
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- Molecular dynamics simulation on local structure and thermodynamic properties of molten ternary chlorides systems for thermal energy storage被引量：28收藏
- 作者：Wu, Jie Ni, Haiou Liang, Wenshuo Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol
- 来源：COMPUTATIONAL MATERIALS SCIENCE 2019
- 关键词：Molten salts Polarization ion model Molecular dynamics simulation First principle simulation Thermodynamics properties
- Molecular dynamics simulations of CaCl2-NaCl molten salt based on the machine learning potentials被引量：27收藏
- 作者：Xie, Yun Bu, Min Zou, Guiming Zhang, Ye Lu, Guimin
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Fengxin Ganfeng Lithium CO Ltd;Joint Int Lab Potassium & Lithium Strateg Resource
- 来源：SOLAR ENERGY MATERIALS AND SOLAR CELLS 2023
- 关键词：CaCl2-NaCl molten salt Machine learning potential molecular dynamics simulations Local structure Properties
- Static and dynamic ionic structure of molten CaCl2 via first-principles molecular dynamics simulations被引量：23收藏
- 作者：Bu, Min Liang, Wenshuo Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol;Minist Educ
- 来源：IONICS 2021
- 关键词：First-principles molecular dynamics Molten CaCl2 Ionic structure Network structure
- Molecular dynamics simulations on AlCl3-LiCl molten salt with deep learning potential被引量：23收藏
- 作者：Bu, Min Liang, Wenshuo Lu, Guimin
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：COMPUTATIONAL MATERIALS SCIENCE 2022
- 关键词：High-temperature battery Deep potential AlCl3-LiCl molten salt Local structure Thermophysical properties
- Prediction on local structure and properties of LiCl-KCl-AlCl3 ternary molten salt with deep learning potential被引量：22收藏
- 作者：Bu, Min Feng, Taixi Lu, Guimin
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2023
- 关键词：Al-Li alloy Deep potential LiCl-KCl-AlCl 3 molten salt Local structure and properties
- Effect of composition and temperature on microstructure and thermophysical properties of LiCl-CaCl2 molten salt based on machine learning potentials被引量：22收藏
- 作者：Xie, Yun Bu, Min Zhang, Ye Lu, Guimin
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2023
- 关键词：LiCl-CaCl2 molten salt Machine learning potential molecular dynamics simulations Local structure Thermophysical properties
- Molecular dynamics study of the transport properties and local structures of molten alkali metal chlorides. Part III. Four binary systems LiCl-RbCl, LiCl-CsCl, NaCl-RbCl and NaCl-CsCl被引量：22收藏
- 作者：Wang, Jia Wu, Jie Lu, Guimin Yu, Jianguo
- 机构：East China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR LIQUIDS 2017
- 关键词：Density Radial distribution function Self-diffusion coefficient Viscosity Ionic conductivity
