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 simulation of expanded liquid rubidium: temperature dependence of electronic properties

Journal of Non-Crystalline Solids ◽

10.1016/s0022-3093(96)00322-5 ◽

1996 ◽

Vol 205-207 ◽

pp. 893-896 ◽

Author(s):

Fuyuki Shimojo ◽

Y. Zempo ◽

Kozo Hoshino ◽

Mitsuo Watabe

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Temperature Dependence ◽

Electronic Properties ◽

First Principles ◽

Dynamics Simulation ◽

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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The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

International Journal of Electrochemical Science ◽

10.20964/2018.03.71 ◽

2018 ◽

pp. 2430-2440 ◽

Author(s):

Haitao Wang ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

High Temperature Water ◽

Temperature Water ◽

First Principles Molecular Dynamics

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Formation of Gold Nanowires with Impurities: A First-Principles Molecular Dynamics Simulation

Physical Review Letters ◽

10.1103/physrevlett.98.096102 ◽

2007 ◽

Vol 98 (9) ◽

Author(s):

Eduardo Anglada ◽

José A. Torres ◽

Félix Yndurain ◽

José M. Soler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Gold Nanowires ◽

First Principles Molecular Dynamics

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Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07098 ◽

2018 ◽

Vol 122 (43) ◽

pp. 10014-10022 ◽

Author(s):

Yang Sun ◽

Ikutaro Hamada

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Solvation Structure ◽

Insight Into ◽

First Principles Molecular Dynamics

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Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation

Molecular Simulation ◽

10.1080/08927020802162892 ◽

2008 ◽

Vol 34 (10-15) ◽

pp. 961-965 ◽

Author(s):

Jingcheng Xu ◽

Jijun Zhao ◽

Lizhong Sun

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Thermal Decomposition Behaviour ◽

Decomposition Behaviour ◽

First Principles Molecular Dynamics

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First-Principles Molecular Dynamics Simulation of the Chemical Degradation of Polymer Electrolyte Membranes

ECS Meeting Abstracts ◽

10.1149/ma2012-02/21/2144 ◽

2012 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polymer Electrolyte ◽

First Principles ◽

Polymer Electrolyte Membranes ◽

Chemical Degradation ◽

Dynamics Simulation ◽

Electrolyte Membranes ◽

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 simulation of liquid CsPb

The Journal of Chemical Physics ◽

10.1063/1.470590 ◽

1995 ◽

Vol 103 (12) ◽

pp. 5031-5040 ◽

Author(s):

G. A. de Wijs ◽

G. Pastore ◽

A. Selloni ◽

W. van der Lugt

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

First Principles Molecular Dynamics

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NH4+ Resides Inside the Water 20-mer Cage As Opposed to H3O+, Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study

Journal of Chemical Theory and Computation ◽

10.1021/ct200486c ◽

2011 ◽

Vol 7 (11) ◽

pp. 3461-3465 ◽

Author(s):

Soohaeng Yoo Willow ◽

N. Jiten Singh ◽

Kwang S. Kim

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

First Principles ◽

Dynamics Simulation ◽

First Principles Molecular Dynamics

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