scholarly journals Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics

2015 ◽  
Vol 119 (4) ◽  
pp. 1535-1545 ◽  
Author(s):  
Mitchell T. Ong ◽  
Osvalds Verners ◽  
Erik W. Draeger ◽  
Adri C. T. van Duin ◽  
Vincenzo Lordi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Lithium Ion ◽  
Ion Solvation ◽  
Organic Electrolytes ◽  
Reactive Molecular Dynamics ◽  
And Diffusion

Assessing electrochemical properties and diffusion dynamics of metal ions (Na, K, Ca, Mg, Al and Zn) on a C2N monolayer as an anode material for non-lithium ion batteries

2020 ◽  
Vol 22 (37) ◽  
pp. 21208-21221
Author(s):  
Yingchun Ding ◽  
Qijiu Deng ◽  
Caiyin You ◽  
Yunhua Xu ◽  
Jilin Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Trivalent Metal ◽  
Diffusion Dynamics ◽  
Trivalent Metal Ions ◽  
And Diffusion

We perform first-principles molecular dynamics (FPMD) simulations together with a CI-NEB method to explore the structure, electrochemical properties and diffusion dynamics of a C2N monolayer saturated with various univalent, bivalent and trivalent metal ions.

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

FIRST-PRINCIPLES INVESTIGATION OF REACTIVE MOLECULAR DYNAMICS IN DETONATING RDX AND TATB

2009 ◽  
Author(s):  
I. I. Oleynik ◽  
A. C. Landerville ◽  
C. T. White ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Reactive Molecular Dynamics

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

2014 ◽  
Vol 1015 ◽  
pp. 598-601
Author(s):  
Han Yan ◽  
Pei Wang
Keyword(s):  
Molecular Dynamics ◽  
Gallium Nitride ◽  
Adsorption Energy ◽  
First Principles ◽  
Substrate Surface ◽  
Diffusion Barriers ◽  
First Principle ◽  
Barrier Energy ◽  
Calculation Results ◽  
And Diffusion

The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.

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