Theoretical Studies on the Li+Ion Hydration System by the Molecular Dynamics Simulations with Ab Initio IMiC MO Method

2006 ◽  
Vol 79 (3) ◽  
pp. 397-405 ◽  
Author(s):  
Shoji Morita ◽  
Shogo Sakai
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Theoretical Studies ◽  
Ion Hydration ◽  
Li Ion ◽  
Dynamics Simulations

scholarly journals Proton Transport Mechanism and Pathways in the Superprotonic Phase of M3H(AO4)2 Solid Acids from Ab Initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Boris Merinov ◽  
Sergey Morozov
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Solid Acids ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Dynamics Simulations ◽  
Experimental And Theoretical Studies ◽  
Superprotonic Phase

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

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