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.

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

Penetration and Displacement Behavior of N2 in Porous Interlayer Structures Containing Water/Salt Component by Molecular Dynamics Simulation

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5168
Author(s):  
Zhibin Jiang ◽  
Liqiang Sima ◽  
Lisha Qi ◽  
Xiaoguang Wang ◽  
Jie Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Simulation ◽  
Diffusion Characteristics ◽  
Petroleum Resources ◽  
Salt Component ◽  
Water Salt ◽  
Displacement Behavior ◽  
Dynamics Simulations ◽  
Porous Interlayer ◽  
And Diffusion

The penetration and displacement behavior of N2 molecules in porous interlayer structures containing a water/salt component with porosities of 4.29%, 4.73%, 5.17%, 7.22%, and 11.38% were explored using molecular dynamics simulations. The results demonstrated that the large porosity of the interlayer structures effectively enhanced the permeation and diffusion characteristics of N2. The water and salt in the interlayer structures were displaced during the injection of N2 in the porosity sequence of 4.29% < 4.73% < 5.17% < 7.22% < 11.38%. The high permeance of 7.12 × 10−6 indicated that the interlayer structures with a porosity of 11.38% have better movability. The strong interaction of approximately 15 kcal/mol between N2 and H2O had a positive effect on the diffusion of N2 and the displacement of H2O before it reached a stable equilibrium state. The distribution of N2 in porous interlayer structures and the relationship between the logarithm of permeability and breakthrough pressure were presented. This work highlighted the effects of porosity on the permeability and diffusion of N2/H2O in the interlayer, thus providing theoretical guidance for the development of petroleum resources.

scholarly journals A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation

2011 ◽  
Vol 391-392 ◽  
pp. 998-1002
Author(s):  
Jian Quan Li ◽  
Dan Mu
Keyword(s):  
Molecular Dynamics ◽  
Adsorption Energy ◽  
Dynamic Properties ◽  
Relative Dielectric Constant ◽  
Degree Of Polymerization ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Chain Lengths ◽  
The Relationship ◽  
And Diffusion

The adsorption and diffusion of polydimethylsiloxane (PDMS) with different chain lengths on a silicon (111) surface were studied by molecular dynamics simulations. The relative dielectric constant was selected to be 1 to mimic a vacuum. The chains were all present as two dimensional (2D) adsorption conformation on the surface but different conformations and dynamic properties were found in the two absolutely different environments. The relationship between the adsorption energy of the different chain lengths and the degree of polymerization follows a linear function and the average adsorption energy per segment is -0.42 kcal/mol. In addition, the diffusion coefficient (D) of these chains scales with the degree of polymerization (N) as N-3/2.

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.

Synthesis and characterization of Sc-doped LiScxMn2−xO4 spinel cathode material for Li-ion batteries

2004 ◽  
Vol 58 (29) ◽  
pp. 3720-3724 ◽  
Author(s):  
Fu Zhou ◽  
Xuemei Zhao ◽  
Huagui Zheng ◽  
Zude Zhang ◽  
Mingrong Ji
Keyword(s):  
Cathode Material ◽  
Synthesis And Characterization ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Spinel Cathode

scholarly journals Molecular Insight into the Structure and Dynamics of LiTf2N/Deep Eutectic Solvent: An Electrolyte for Li-ion Batteries

2021 ◽  
Author(s):  
kishant kumar ◽  
Anand Bharti ◽  
Rudra Kumar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Deep Eutectic Solvent ◽  
Lithium Ion ◽  
Dynamics Simulation ◽  
Metal Extraction ◽  
Li Ion Batteries ◽  
Structure And Dynamics ◽  
Li Ion ◽  
Insight Into

Two choline based deep eutectic solvent namely ethaline and glyceline have been used in different applications such as metal extraction, solubility and in electrochemistry because of its easy availability, inexpensive and non-toxic nature. In this work, molecular dynamics simulation was employed to study the structural and transport properties of ethaline and glyceline when blended with Li+ based salt (Lithium Bis (trifluoromethane sulfonyl) imide (LiTf2N)) in varying concentration for the application as electrolytes in lithium ion batteries.

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