First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt

Chemical Physics Letters ◽

10.1016/j.cplett.2018.06.005 ◽

2018 ◽

Vol 706 ◽

pp. 237-242 ◽

Author(s):

Xiaojun Lv ◽

Zexun Han ◽

Jiangan Chen ◽

Liangxing Jiang ◽

Zhenming Xu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

Transport Properties ◽

First Principles ◽

Ionic Structure ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics simulation of the ionic structure and electronic properties of Na3AlF6 molten salt

Chemical Physics Letters ◽

10.1016/j.cplett.2019.01.035 ◽

2019 ◽

Vol 718 ◽

pp. 63-68 ◽

Author(s):

Jie Li ◽

Hui Guo ◽

Hongliang Zhang ◽

Tianshuang Li ◽

Yang Gong

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molten Salt ◽

Electronic Properties ◽

First Principles ◽

Dynamics Simulation ◽

Ionic Structure ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system

Chemical Physics Letters ◽

10.1016/j.cplett.2019.06.060 ◽

2019 ◽

Vol 730 ◽

pp. 587-593 ◽

Author(s):

Hui Guo ◽

Jie Li ◽

Hongliang Zhang ◽

Tianshuang Li ◽

Jiawei Luo ◽

...

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

First Principles ◽

Salt System ◽

Molten Salt System ◽

First Principles Molecular Dynamics

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Study on micro-structure and transport properties of KF-NaF-AlF3-Al2O3 system by first-principles molecular dynamics simulation

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2020.109546 ◽

2020 ◽

Vol 235 ◽

pp. 109546

Author(s):

Hui Guo ◽

Jie Li ◽

Hongliang Zhang ◽

Jiawei Luo ◽

Jingkun Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Transport Properties ◽

First Principles ◽

Dynamics Simulation ◽

Micro Structure ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics modeling of the LiCl–KCl molten salt system

Computational Materials Science ◽

10.1016/j.commatsci.2013.10.043 ◽

2014 ◽

Vol 83 ◽

pp. 362-370 ◽

Author(s):

Amelia Bengtson ◽

Hyo On Nam ◽

Saumitra Saha ◽

Ridwan Sakidja ◽

Dane Morgan

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

First Principles ◽

Salt System ◽

Dynamics Modeling ◽

Molecular Dynamics Modeling ◽

Molten Salt System ◽

First Principles Molecular Dynamics

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Thermodynamic, Structural and Transport Properties of Tetramethyl Ammonium Fluoride: First Principles Molecular Dynamics Simulations of an Unusual Ionic Liquid

The Journal of Physical Chemistry B ◽

10.1021/jp104261h ◽

2010 ◽

Vol 114 (39) ◽

pp. 12577-12584 ◽

Author(s):

Bhabani S. Mallik ◽

J. Ilja Siepmann

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

First Principles ◽

Ammonium Fluoride ◽

Tetramethyl Ammonium ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First Principles Molecular Dynamics of Ionic Transport in High-Temperature Molten-Salt Electrolytes

ECS Meeting Abstracts ◽

10.1149/ma2015-01/42/2196 ◽

2015 ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molten Salt ◽

First Principles ◽

Ionic Transport ◽

Molten Salt Electrolytes ◽

First Principles Molecular Dynamics

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Static and dynamic ionic structure of molten CaCl2 via first-principles molecular dynamics simulations

Ionics ◽

10.1007/s11581-020-03852-7 ◽

2020 ◽

Author(s):

Min Bu ◽

Wenshuo Liang ◽

Guimin Lu ◽

Jianguo Yu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Ionic Structure ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First-Principles Molecular Dynamics Simulation on High Silica Content Na3AlF6–Al2O3–SiO2 Molten Salt

ACS Omega ◽

10.1021/acsomega.0c05339 ◽

2021 ◽

Vol 6 (5) ◽

pp. 3745-3751

Author(s):

Yuan Feng ◽

Mao Li ◽

Wenyuan Hou ◽

Benjun Cheng ◽

Jiaoru Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molten Salt ◽

First Principles ◽

Silica Content ◽

Dynamics Simulation ◽

High Silica Content ◽

High Silica ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics investigation on Na3AlF6 molten salt

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2016.03.004 ◽

2016 ◽

Vol 185 ◽

pp. 42-47 ◽

Author(s):

Xiaojun Lv ◽

Zhenming Xu ◽

Jie Li ◽

Jiangan Chen ◽

Qingsheng Liu

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

First Principles ◽

First Principles Molecular Dynamics

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A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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