Long-Range Ion-Ordering in Salt-Concentrated Lithium-Ion Battery Electrolytes: A Combined High-Energy X-ray Total Scattering and Molecular Dynamics Simulation Study

2017 ◽  
Vol 121 (41) ◽  
pp. 22720-22726 ◽  
Author(s):  
Kenta Fujii ◽  
Masaru Matsugami ◽  
Kazuhide Ueno ◽  
Koji Ohara ◽  
Michiru Sogawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lithium Ion Battery ◽  
Long Range ◽  
Simulation Study ◽  
Lithium Ion ◽  
High Energy ◽  
Dynamics Simulation ◽  
Total Scattering ◽  
X Ray

Hydration of the Calcium Ion. An EXAFS, Large-Angle X-ray Scattering, and Molecular Dynamics Simulation Study

2001 ◽  
Vol 123 (3) ◽  
pp. 431-441 ◽  
Author(s):  
Farideh Jalilehvand ◽  
Daniel Spångberg ◽  
Patric Lindqvist-Reis ◽  
Kersti Hermansson ◽  
Ingmar Persson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Calcium Ion ◽  
Large Angle ◽  
Dynamics Simulation ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

2018 ◽  
Vol 20 (35) ◽  
pp. 22600-22609 ◽  
Author(s):  
Fuping Wang ◽  
Lang Chen ◽  
Deshen Geng ◽  
Jianying Lu ◽  
Junying Wu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
High Energy ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Reactive Molecular Dynamics ◽  
First Time

We used reactive molecular dynamics for the first time to study the thermal decomposition of a new high-energy explosive (CL-20) under different compressions.

Structural Properties of Archaeal Lipid Bilayers: Small-Angle X-ray Scattering and Molecular Dynamics Simulation Study

Langmuir ◽  
2014 ◽  
Vol 30 (28) ◽  
pp. 8308-8315 ◽  
Author(s):  
Andraž Polak ◽  
Mounir Tarek ◽  
Matija Tomšič ◽  
Janez Valant ◽  
Nataša Poklar Ulrih ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Lipid Bilayers ◽  
Simulation Study ◽  
Small Angle ◽  
Dynamics Simulation ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering
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