Insights into the structure and ionic transport in ‘water-in-bisalt’ electrolytes for lithium-ion batteries

Lithium Ion Batteries ◽

Lithium Ion ◽

Ionic Transport ◽

Lithium Triflate ◽

We investigated the dynamics and transport of lithium-ion water-in-bisalt (WiBS) electrolytes that contain lithium bis(trifluorosulfonimide) (LiTFSI) and lithium triflate (LiOTf) at different concentrations and temperatures using classical molecular dynamics simulations....

Molecular Dynamics Simulations Study of Mechanisms of SEI Formation and Interfacial Resistance in Lithium-Ion Batteries

ECS Meeting Abstracts ◽

10.1149/ma2011-02/12/673 ◽

2011 ◽

Keyword(s):

Molecular Dynamics ◽

Lithium Ion Batteries ◽

Lithium Ion ◽

Interfacial Resistance ◽

A Quantum Chemistry and Reactive (ReaxFF) Molecular Dynamics Simulations Study of Mechanisms of SEI Formation in Lithium-Ion Batteries

ECS Meeting Abstracts ◽

10.1149/ma2010-02/7/492 ◽

2010 ◽

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

Lithium Ion Batteries ◽

Lithium Ion ◽

ReaxFF Molecular Dynamics Simulations on Silicon Suboxide as Anode Material for Lithium-Ion Batteries

Journal of The Electrochemical Society ◽

10.1149/1945-7111/ab6dd8 ◽

2020 ◽

Vol 167 (2) ◽

pp. 020547 ◽

Cited By ~ 1

Author(s):

Jianwen Cui ◽

Feng Zheng ◽

Shunqing Wu ◽

Zi-Zhong Zhu

Keyword(s):

Molecular Dynamics ◽

Lithium Ion Batteries ◽

Anode Material ◽

Lithium Ion ◽

Silicon Suboxide ◽

Two-Dimensional WS2@Nitrogen-Doped Graphite for High-Performance Lithium Ion Batteries: Experiments and Molecular Dynamics Simulations

ACS Applied Materials & Interfaces ◽

10.1021/acsami.8b10133 ◽

2018 ◽

Vol 10 (44) ◽

pp. 37928-37936 ◽

Cited By ~ 11

Author(s):

Tekalign Terfa Debela ◽

Young Rok Lim ◽

Hee Won Seo ◽

Ik Seon Kwon ◽

In Hye Kwak ◽

...

Keyword(s):

Molecular Dynamics ◽

Lithium Ion Batteries ◽

High Performance ◽

Lithium Ion ◽

Two Dimensional ◽

Nitrogen Doped ◽

Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations

Mini-Reviews in Medicinal Chemistry ◽

10.2174/1389557516666160623101129 ◽

2016 ◽

Vol 16 (14) ◽

pp. 1112-1124 ◽

Cited By ~ 13

Author(s):

Jacopo Sgrignani ◽

Andrea Cavalli ◽

Giorgio Colombo ◽

Alessandra Magistrato

Keyword(s):

Molecular Dynamics ◽

Inhibition Mechanism ◽

Computational Perspective ◽

Human Aromatase ◽

Characterization of amorphous Si generated through classical molecular dynamics simulations

2017 Spanish Conference on Electron Devices (CDE) ◽

10.1109/cde.2017.7905213 ◽

2017 ◽

Author(s):

Ivan Santos ◽

Pedro Lopez ◽

Maria Aboy ◽

Luis A. Marques ◽

Lourdes Pelaz

Keyword(s):

Molecular Dynamics ◽

Amorphous Si ◽

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00574k ◽

2014 ◽

Vol 16 (39) ◽

pp. 21135-21143 ◽

Cited By ~ 10

Author(s):

Richard I. Ainsworth ◽

Jamieson K. Christie ◽

Nora H. de Leeuw

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.