scholarly journals Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

2010 ◽  
Vol 12 (25) ◽  
pp. 6583 ◽  
Author(s):  
Kevin Leung ◽  
Joanne L. Budzien
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Solid Electrolyte ◽  
Molecular Dynamics Simulations ◽  
Lithium Ion Battery ◽  
Solid Electrolyte Interphase ◽  
Lithium Ion ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals A Solid Electrolyte Interphase to Protect the Sulfurized Polyacrylonitrile (SPAN) Composite for Li-S Batteries: Computational Approach Addressing the Electrolyte/SPAN Interfacial Reactivity

2021 ◽  
Author(s):  
Saul Perez-Beltran ◽  
Perla B Balbuena
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Solid Electrolyte ◽  
Molecular Dynamics Simulations ◽  
Solid Electrolyte Interphase ◽  
Computational Approach ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Multiple Stages ◽  
Interfacial Reactivity

This study addresses the reactivity of multiple solvents and lithium bis(fluorosulfonyl)imide (LiFSI) against sulfurized polyacrylonitrile (SPAN) in multiple stages of lithiation via ab initio molecular dynamics simulations. Both ether 1,3-dioxolane...

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