Exploring the High Pressure Phase Diagrams of Light Elements Using Large Scale Ab-initio Molecular Dynamics Simulations

2008 ◽  
Author(s):  
Isaac Tamblyn ◽  
Stanimir A. Bonev
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Phase Diagrams ◽  
Large Scale ◽  
Ab Initio Molecular Dynamics ◽  
Light Elements ◽  
Dynamics Simulations ◽  
Pressure Phase

An adaptive finite-element method for large-scale ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (47) ◽  
pp. 31444-31452 ◽  
Author(s):  
Eiji Tsuchida ◽  
Yoong-Kee Choe ◽  
Takahiro Ohkubo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Polymer Electrolyte Membrane ◽  
Ab Initio Molecular Dynamics ◽  
Adaptive Finite Element Method ◽  
Adaptive Finite Element ◽  
Electrolyte Membrane ◽  
Dynamics Simulations

A snapshot of ab initio molecular dynamics simulations for a polymer electrolyte membrane at low hydration.

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