A Direct Molecular Orbital−Molecular Dynamics Study on the Diffusion of the Li Ion on a Fluorinated Graphene Surface

2008 ◽  
Vol 112 (27) ◽  
pp. 10193-10199 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Orbital ◽  
Graphene Surface ◽  
Li Ion ◽  
Fluorinated Graphene

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

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.

STRUCTURES AND ELECTRONIC PROPERTIES OF MONOMER, DIMER AND TETRAMER OF LACTOSE REPRESSOR PROTEIN: MOLECULAR MECHANICS, MOLECULAR DYNAMICS, MOLECULAR ORBITAL AND CHARGE EQUILIBRATION CALCULATIONS

2006 ◽  
Vol 05 (01) ◽  
pp. 59-74 ◽  
Author(s):  
NORIYUKI KURITA ◽  
MAKOTO MATSUOKA ◽  
YASUO SENGOKU
Keyword(s):  
Molecular Dynamics ◽  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Experimental Studies ◽  
Binding Energies ◽  
Compact Structure ◽  
Lactose Repressor ◽  
Charge Equilibration ◽  
Tetramerization Domain ◽  
Stable Structures

Tetramer of lactose repressor (LacR) protein plays an essential role in controlling the transcription of DNA. The previous experimental studies elucidated that the carboxyl-terminal domain of LacR is important for the tetramerization of LacR. In the present study, we investigated stable structures of monomers, dimers and tetramer of LacR by molecular mechanics and molecular dynamics simulations, based on AMBER force field to elucidate the effect of the tetramerization domain on LacR structure. The obtained stable structures for both the LacR tetramers, with and without the tetramerization domain, indicate that this domain is essential for constructing a compact structure of LacR tetramer. On the other hand, this domain does not affect the structure of LacR dimer. Furthermore, we investigated the charge distributions and binding energies for these stable structures by the charge equilibration and semiempirical molecular orbital methods. The results elucidate how the removal of the tetramerization domain causes the change in the electrostatic interaction between LacR dimers in the LacR tetramer, resulting in the separation of LacR dimers without the domain.

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

Molecular Dynamics Simulations on the Chain Fold During the Isothermal Orientation of n-Alkanes on Graphene

2021 ◽  
Author(s):  
Zhi Meng Zhang ◽  
Hua Yang ◽  
Jun Xia Shi ◽  
Jia Jun Wang ◽  
Zheng Guo Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Orientation ◽  
Dynamics Simulation ◽  
Ordered Structure ◽  
Graphene Surface ◽  
Parallel Orientation ◽  
Chain Folding ◽  
Hydrocarbon Chains ◽  
Simulation Results ◽  
Dynamics Simulations

Abstract The orientation of hydrocarbon chains plays a key role in the applications of organic materials. And chain folding in the process of molecular orientation is also of great significance for the design of organic molecular thin films. The effect of chain length and simulation temperature on the isothermal orientation of n-alkanes on graphene surface is studied by molecular dynamics simulation in this paper. And the chain folding is also described. The n-alkanes can form perpendicular ordered structure, parallel ordered structure or perpendicular orientation at relative low temperature and parallel orientation at relative high temperature on graphene surface. The chain fold happens when long n-alkanes form perpendicular ordered structure on graphene surface. And the simulation results show the interactions of n-alkane−graphene and n-alkane−n-alkane affect chain fold.

Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: a molecular dynamics study

2020 ◽  
Vol 22 (26) ◽  
pp. 14471-14479
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Supriya Roy
Keyword(s):  
Molecular Dynamics ◽  
Divalent Cation ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Ion Diffusion ◽  
Ion Conductor ◽  
Li Ion ◽  
Ba Substitution

Influence of Ba2+ ordering on cationic diffusion: (a) three-dimensional low Li+ ion diffusion using randomly substituted Ba2+, and (b) two-dimensional layered type high Li+ ion diffusion using specifically ordered substitution of Ba2+.

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