Mechanism and effect of thermal degradation on electrolyte ionic diffusivity in Li-ion batteries: A molecular dynamics study

2019 ◽  
Vol 323 ◽  
pp. 134791 ◽  
Author(s):  
Tianhan Gao ◽  
Wei Lu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Degradation ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Ionic Diffusivity

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

2021 ◽  
Vol 125 (34) ◽  
pp. 18588-18596
Author(s):  
Lorena Alzate-Vargas ◽  
Samuel M. Blau ◽  
Evan Walter Clark Spotte-Smith ◽  
Srikanth Allu ◽  
Kristin A. Persson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reactions ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Insight Into

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 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

Combined NMR and molecular dynamics modeling study of transport properties in sulfonamide based deep eutectic lithium electrolytes: LiTFSI based binary systems

2016 ◽  
Vol 18 (9) ◽  
pp. 6657-6667 ◽  
Author(s):  
Allen D. Pauric ◽  
Ion C. Halalay ◽  
Gillian R. Goward
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties ◽  
Binary Systems ◽  
Electrolyte Solutions ◽  
Electrochemical Stability ◽  
Li Ion Batteries ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
Li Ion ◽  
Modeling Study

The trend toward Li-ion batteries operating at increased (>4.3 V vs. Li/Li+) voltages requires the development of novel classes of lithium electrolytes with electrochemical stability windows exceeding those of LiPF6/carbonate electrolyte solutions.

scholarly journals Capacitive Performance of Water-in-Salt Electrolyte in Supercapacitors: a Simulation Study

2018 ◽  
Author(s):  
Zhujie Li ◽  
Guillaume Jeanmairet ◽  
Trinidad Mendez-Morales ◽  
Benjamin Rotenberg ◽  
Mathieu Salanne
Keyword(s):  
Molecular Dynamics ◽  
Differential Capacitance ◽  
Li Ion Batteries ◽  
Applied Potential ◽  
Graphite Electrodes ◽  
New Family ◽  
Negative Electrodes ◽  
Large Asymmetry ◽  
Li Ion ◽  
Energy Storage Applications

<div>Water-in-salts is a new family of electrolytes with very promising electrochemical properties for energy storage applications. Despite several studies involving them inside Li-ion batteries and supercapacitors, their interfacial properties remain largely unknown. Here we simulate the interface between electrified graphite electrodes and a highly concentrated waterin- salt (where the salt is Bis(trifluoromethane)sulfonimide lithium, LiTFSI) using constant applied potential molecular dynamics. We show that the capacitance differs markedly between the positive and the negative electrodes, which is due to the large asymmetry in size (and</div><div>shape) between the ions. By using importance sampling, we further investigate the changes in the structure of the salt at the interface and we observe that large variations occur, that are at</div><div>the origin of a series of peaks in the differential capacitance.</div>

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