A Molecular Dynamics Study of Interfacial Structure and Ion Transport of Mixed Carbonate/LiPF6 Electrolytes Near Graphite Electrode Surfaces

2017 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Graphite Electrode ◽  
Interfacial Structure ◽  
Electrode Surfaces ◽  
Mixed Carbonate

Structure and Li+ ion transport in a mixed carbonate/LiPF6 electrolyte near graphite electrode surfaces: a molecular dynamics study

2016 ◽  
Vol 18 (40) ◽  
pp. 27868-27876 ◽  
Author(s):  
Mathew J. Boyer ◽  
Linas Vilčiauskas ◽  
Gyeong S. Hwang
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Graphite Electrode ◽  
Excess Charge ◽  
Electrode Surfaces ◽  
Li Ion ◽  
Solvent Molecules ◽  
Mixed Carbonate

The reorganization of solvent molecules in response to the excess charge on the anode is theoretically analyzed, which helps to better understand and describe the initial stages of SEI formation.

scholarly journals Reorientational motion and Li+ -ion transport in Li2B12H12 system: Molecular dynamics study

2019 ◽  
Vol 3 (7) ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Sangryun Kim ◽  
Shigeyuki Takagi ◽  
Kazuto Akagi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Reorientational Motion ◽  
Li Ion

Enabling directional ion transport over graphene electrode surfaces for kilohertz electrochemical capacitors

2021 ◽  
Vol 368 ◽  
pp. 137561
Author(s):  
Lixia Wang ◽  
Zhou Li ◽  
Meirong Song ◽  
Cuilian Xu ◽  
Zhonghu Liu ◽  
...  
Keyword(s):  
Ion Transport ◽  
Electrochemical Capacitors ◽  
Electrode Surfaces ◽  
Graphene Electrode

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.

Defects and Ion Transport Properties of Yttrium Doped Zirconia

1996 ◽  
Vol 453 ◽  
Author(s):  
P. J. Chaba ◽  
P. E. Ngoepe
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Ion Transport ◽  
Transport Properties ◽  
Temperature Variation ◽  
Yttrium Oxide ◽  
Elastic Constants ◽  
Oxygen Transport ◽  
Solid Oxide ◽  
Set Up

AbstractA comparison of calculated and experimental temperature variation of elastic constants were used to predict types of oxygen—vacancy dopant clusters in yttria stabilised cubic zirconia, which serves as an electrolyte in solid oxide fuelcells. Such clusters were incorporated in supercells set up for molecular dynamics studies, where oxygen transport properties were investigated at concentrations of 9.4 and 24 mol % of yttrium oxide and up to 1600K.

scholarly journals Interfacial structure and interaction of kaolinite intercalated with N -methylformamide insight from molecular dynamics modeling

2018 ◽  
Vol 158 ◽  
pp. 204-210 ◽  
Author(s):  
Shuai Zhang ◽  
Qinfu Liu ◽  
Feng Gao ◽  
Rujia Ma ◽  
Zeguang Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Structure ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling
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