Solvent Decompositions and Physical Properties of Decomposition Compounds in Li-Ion Battery Electrolytes Studied by DFT Calculations and Molecular Dynamics Simulations

Ken Tasaki

doi:10.1021/jp047240b

Solvent Decompositions and Physical Properties of Decomposition Compounds in Li-Ion Battery Electrolytes Studied by DFT Calculations and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp047240b ◽

2005 ◽

Vol 109 (7) ◽

pp. 2920-2933 ◽

Cited By ~ 82

Author(s):

Ken Tasaki

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Li Ion Battery ◽

Li Ion ◽

Dynamics Simulations

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Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

Current Applied Physics ◽

10.1016/j.cap.2021.05.001 ◽

2021 ◽

Author(s):

Liangzhao Li

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Polylactic Acid ◽

Reactive Molecular Dynamics ◽

Dynamics Simulations

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Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD- DFT calculations and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127056 ◽

2020 ◽

Vol 1200 ◽

pp. 127056 ◽

Cited By ~ 5

Author(s):

Mahmoud K. Abdel-Latif ◽

H.R. Abd El-Mageed ◽

Hussein S. Mohamed ◽

F.M. Mustafa

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Solvation Effect ◽

Td Dft ◽

Dynamics Simulations

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How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory

The Journal of Chemical Physics ◽

10.1063/5.0049064 ◽

2021 ◽

Vol 154 (18) ◽

pp. 184502

Author(s):

Alper T. Celebi ◽

Noura Dawass ◽

Othonas A. Moultos ◽

Thijs J. H. Vlugt

Keyword(s):

Molecular Dynamics ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Choline Chloride ◽

Dynamics Simulations ◽

Composition Changes

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Molecular Dynamics Simulations of LiCoyMn2-yO4Cathode Materials for Rechargeable Li Ion Batteries

The Journal of Physical Chemistry B ◽

10.1021/jp0374105 ◽

2004 ◽

Vol 108 (12) ◽

pp. 3754-3759 ◽

Cited By ~ 17

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

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The influence of Ag+ cation on elemental sulfur passive layer and adsorption behavior of chalcopyrite toward Fe3+ and Fe2+ ions: Insights from DFT calculations and molecular dynamics simulations

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413611 ◽

2021 ◽

pp. 413611

Author(s):

Hossein Nourmohamadi ◽

Mehdi D. Esrafili ◽

Valeh Aghazadeh ◽

Bahram Rezai

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Elemental Sulfur ◽

Passive Layer ◽

Adsorption Behavior ◽

Dynamics Simulations

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Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization – Insight from DFT calculations, molecular docking and molecular dynamics simulations

Tuberculosis ◽

10.1016/j.tube.2020.101920 ◽

2020 ◽

Vol 121 ◽

pp. 101920 ◽

Cited By ~ 3

Author(s):

Olayinka I. Akinpelu ◽

Monsurat M. Lawal ◽

Hezekiel M. Kumalo ◽

Ndumiso N. Mhlongo

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Fusidic Acid ◽

Drug Repurposing ◽

Potential Inhibitor ◽

Dynamics Simulations

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Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery

Journal of Molecular Modeling ◽

10.1007/s00894-017-3283-2 ◽

2017 ◽

Vol 23 (4) ◽

Cited By ~ 16

Author(s):

Diego E. Galvez-Aranda ◽

Victor Ponce ◽

Jorge M. Seminario

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Li Ion ◽

Si Anode ◽

Dynamics Simulations

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The Bearings from Rare-Earth (RE = La, Lu, Sc, Y) Cations on the Oxygen Environments in Aluminosilicate Glasses: A Study by Solid-State 17O NMR, Molecular Dynamics Simulations, and DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b02032 ◽

2016 ◽

Vol 120 (24) ◽

pp. 13181-13198 ◽

Cited By ~ 18

Author(s):

Aleksander Jaworski ◽

Baltzar Stevensson ◽

Mattias Edén

Keyword(s):

Molecular Dynamics ◽

Rare Earth ◽

Solid State ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

17O Nmr ◽

Aluminosilicate Glasses ◽

Dynamics Simulations

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High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

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Phenol adsorption mechanism on the zinc oxide surface: Experimental, cluster DFT calculations, and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114993 ◽

2021 ◽

Vol 324 ◽

pp. 114993

Author(s):

Younes Dehmani ◽

Hassane Lgaz ◽

Awad A. Alrashdi ◽

Taibi Lamhasni ◽

Sadik Abouarnadasse ◽

...

Keyword(s):

Molecular Dynamics ◽

Zinc Oxide ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Adsorption Mechanism ◽

Oxide Surface ◽

Phenol Adsorption ◽

Dynamics Simulations

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