Molecular Dynamics Simulations of LiCoyMn2-yO4Cathode Materials for Rechargeable Li Ion Batteries

2004 ◽  
Vol 108 (12) ◽  
pp. 3754-3759 ◽  
Author(s):  
Masanobu Nakayama ◽  
Mayumi Kaneko ◽  
Yoshiharu Uchimoto ◽  
Masataka Wakihara ◽  
Katsuyuki Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries

Micromachines ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 1012
Author(s):  
Takuya Mabuchi ◽  
Koki Nakajima ◽  
Takashi Tokumasu
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ion Transport ◽  
Polyethylene Oxide ◽  
Polymer Electrolytes ◽  
Li Ion Batteries ◽  
Transport Mechanisms ◽  
Li Ion ◽  
Dynamics Simulations ◽  
The Relationship

Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to investigate the relationship between Li-ion transport and polymer morphology. Polyethylene oxide (PEO) and poly(diethylene oxide-alt-oxymethylene), P(2EO-MO), were used as the electrolyte materials, and the effects of salt concentrations and polymer types on the ion transport properties were explored. The size and number of LiTFSI clusters were found to increase with increasing salt concentrations, leading to a decrease in ion diffusivity at high salt concentrations. The Li-ion transport mechanisms were further analyzed by calculating the inter/intra-hopping rate and distance at various ion concentrations in PEO and P(2EO-MO) polymers. While the balance between the rate and distance of inter-hopping was comparable for both PEO and P(2EO-MO), the intra-hopping rate and distance were found to be higher in PEO than in P(2EO-MO), leading to a higher diffusivity in PEO. The results of this study provide insights into the correlation between the nanoscopic structures of ion solvation and the dynamics of Li-ion transport in polymer electrolytes.

Molecular dynamics simulations of separator-cathode interfacial thermal transport in a Li-ion cell

2020 ◽  
Vol 21 ◽  
pp. 100674 ◽  
Author(s):  
Abhijeet Dhakane ◽  
Vikas Varshney ◽  
Juan Liu ◽  
Hendrik Heinz ◽  
Ankur Jain
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Li Ion ◽  
Dynamics Simulations

Li-Ion Conduction Behaviors of Glass-Ceramic Lithium Thiophosphates: Empirical Force Fields and Molecular Dynamics Simulations

2020 ◽  
Vol MA2020-01 (2) ◽  
pp. 313-313
Author(s):  
Byung-Kook Kim ◽  
Ji-Su Kim ◽  
Wo Dum Jung ◽  
Ji-Won Son ◽  
Jong-Ho Lee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Glass Ceramic ◽  
Force Fields ◽  
Ion Conduction ◽  
Li Ion ◽  
Dynamics Simulations
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