scholarly journals Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF

2015 ◽  
Vol 17 (5) ◽  
pp. 3832-3840 ◽  
Author(s):  
Alireza Ostadhossein ◽  
Ekin D. Cubuk ◽  
Georgios A. Tritsaris ◽  
Efthimios Kaxiras ◽  
Sulin Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Energy Density ◽  
Silicon Nanowires ◽  
Crystalline Silicon ◽  
High Capacity ◽  
Li Ion Batteries ◽  
Reactive Molecular Dynamics ◽  
Stress Effects ◽  
Li Ion ◽  
Dynamics Simulations

Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density.

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

scholarly journals Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations

2019 ◽  
Vol 8 (3) ◽  
pp. 197-207
Author(s):  
Mauludi Ariesto Pamungkas ◽  
◽  
Choirun Nisa ◽  
Istiroyah Istiroyah ◽  
Abdurrouf Abdurrouf ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Silicon Nitride ◽  
Nitrogen Atom ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Crystalline Silicon ◽  
Semiconductor Industry ◽  
Reactive Force ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

Since silicon nitride (SiNx) film is more stable than SiO2, silicon nitride, thus it is widely used in semiconductor industry as an insulatorlayer. The study of nitrogenation process of a-Si was performed using molecular dynamics simulations to determine the properties of the bonds created in the structure of a-SiNx. Reactive force field (Reaxff) was used as potential in this molecular dynamic simulation owing to its ability to describe charge transfer as well as breaking and formation of atomic bonds. The structure of a-Si is obtained by melting the crystalline silicon at temperature of 3500 K followed by quenching to room temperature. The nitrogenation process was carried out by randomly distributing 900 N atoms over the a-Si surface for 60 ps at temperature varied from 300 K, 600 K, 900 K, and 1200 K. The higher the temperature nitrogenation applied in the system, the more number of N atoms adsorbed, resulting in a deeper penetration depth of Nitrogen atom. Amorphization and nitrogenation changed the distribution of coordination number of Ni, Si, and O atoms. Transfer of electrons from silicon to nitrogen occurs only in the nearest nitrogen atom with silicon atom.

Molecular dynamics simulation of a LixMn2O4 spinel cathode material in Li-ion batteries

RSC Advances ◽  
2016 ◽  
Vol 6 (116) ◽  
pp. 115354-115363 ◽  
Author(s):  
Ali Asadi ◽  
Seyed Foad Aghamiri ◽  
Mohammad Reza Talaie
Keyword(s):  
Molecular Dynamics ◽  
Cathode Material ◽  
Dynamics Simulation ◽  
Li Ion Batteries ◽  
Particle Level ◽  
Electrochemical Cycling ◽  
Li Ion ◽  
Spinel Cathode ◽  
Dynamics Simulations ◽  
And Diffusion

Molecular dynamics simulations and a particle-level mathematical model were used to study the state of charge dependent mechanical and diffusion properties of lithium manganese oxide as a cathode material in Li-ion batteries during electrochemical cycling.

Tin-Seeded Silicon Nanowires for High Capacity Li-Ion Batteries

2012 ◽  
Vol 24 (19) ◽  
pp. 3738-3745 ◽  
Author(s):  
Aaron M. Chockla ◽  
Kyle C. Klavetter ◽  
C. Buddie Mullins ◽  
Brian A. Korgel
Keyword(s):  
Silicon Nanowires ◽  
High Capacity ◽  
Li Ion Batteries ◽  
Li Ion

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Deep Cycling for High‐Capacity Li‐Ion Batteries

2021 ◽  
pp. 2004998
Author(s):  
Huarong Xia ◽  
Yuxin Tang ◽  
Oleksandr I. Malyi ◽  
Zhiqiang Zhu ◽  
Yanyan Zhang ◽  
...  
Keyword(s):  
High Capacity ◽  
Li Ion Batteries ◽  
Li Ion
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