Combined NMR and molecular dynamics modeling study of transport properties in sulfonamide based deep eutectic lithium electrolytes: LiTFSI based binary systems

2016 ◽  
Vol 18 (9) ◽  
pp. 6657-6667 ◽  
Author(s):  
Allen D. Pauric ◽  
Ion C. Halalay ◽  
Gillian R. Goward
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties ◽  
Binary Systems ◽  
Electrolyte Solutions ◽  
Electrochemical Stability ◽  
Li Ion Batteries ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
Li Ion ◽  
Modeling Study

The trend toward Li-ion batteries operating at increased (>4.3 V vs. Li/Li+) voltages requires the development of novel classes of lithium electrolytes with electrochemical stability windows exceeding those of LiPF6/carbonate electrolyte solutions.

scholarly journals Comparative study of graphene-polypyrrole and borophene-polypyrrole composites: molecular dynamics modeling approach

2021 ◽  
Vol 9 (3) ◽  
pp. 311-322 ◽  
Author(s):  
Oladipo Folorunso ◽  
Yskandar Hamam ◽  
Rotimi Sadiku ◽  
Suprakas Sinha Ray ◽  
Gbolahan Joseph Adekoya
Keyword(s):  
Molecular Dynamics ◽  
Interaction Energy ◽  
Binary Systems ◽  
Temperature Stability ◽  
Effect Of Temperature ◽  
Dynamics Modeling ◽  
Interfacial Energies ◽  
Molecular Dynamics Modeling ◽  
Bonding Interaction ◽  
Dynamics Simulations

In the search for the solution to energy storage problems, this study investigates the interfacial energy interaction and temperature stability of the composites made of polypyrrole-graphene-borophene (PPy-Gr-Bon) by using molecular dynamics simulations. From the calculated thermodynamics and interfacial energies of the system, comparisons between the ternary and the binary-binary systems were made. The materials in the entity show a good degree of temperature stability to a dynamic process at 300, 350, 400, and 450 K. Moreso, at 300 K, the interaction energy of PPy-Gr, PPy-Bon, and PPy-Gr-Bon are: -5.621e3 kcal/mol, -26.094e3 kcal/mol, and -28.206e3 kcal/mol respectively. The temperature stability of the systems is in the order of: PPy-Gr-Bon > PPy-Bon > PPy-Gr. The effect of temperature on the interaction energy of the systems was also investigated. The ternary system showed higher stability as the temperature increased. In addition, the radial distribution function computed for the three systems revealed that there is a strong, but non-chemical bonding interaction between PPy-Gr-Bon, Bon-PPy, and Gr-PPy. By considering the excellent mechanical properties of PPy-Gr-Bon and the already established high electrical conductivity and chemical stability of Gr, Bon and PPy, their composite is therefore suggested to be considered for the manufacturing of electrochemical electrodes.

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

Molecular Dynamics Modeling the Nano-Identation of Titanium

2021 ◽  
Author(s):  
Peiqiang Yang ◽  
Xueping Zhang ◽  
Zhenqiang Yao ◽  
Rajiv Shivpuri
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Titanium Alloys ◽  
Large Scale ◽  
Mechanical Response ◽  
Pure Titanium ◽  
Dynamics Modeling ◽  
Dynamics Model ◽  
Nano Indentation ◽  
Molecular Dynamics Modeling

Abstract Titanium alloys’ excellent mechanical and physical properties make it the most popular material widely used in aerospace, medical, nuclear and other significant industries. The study of titanium alloys mainly focused on the macroscopic mechanical mechanism. However, very few researches addressed the nanostructure of titanium alloys and its mechanical response in Nano-machining due to the difficulty to perform and characterize nano-machining experiment. Compared with nano-machining, nano-indentation is easier to characterize the microscopic plasticity of titanium alloys. This research presents a nano-indentation molecular dynamics model in titanium to address its microstructure alteration, plastic deformation and other mechanical response at the atomistic scale. Based on the molecular dynamics model, a complete nano-indentation cycle, including the loading and unloading stages, is performed by applying Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The plastic deformation mechanism of nano-indentation of titanium with a rigid diamond ball tip was studied under different indentation velocities. At the same time, the influence of different environment temperatures on the nano-plastic deformation of titanium is analyzed under the condition of constant indentation velocity. The simulation results show that the Young’s modulus of pure titanium calculated based on nano-indentation is about 110GPa, which is very close to the experimental results. The results also show that the mechanical behavior of titanium can be divided into three stages: elastic stage, yield stage and plastic stage during the nano-indentation process. In addition, indentation speed has influence on phase transitions and nucleation of dislocations in the range of 0.1–1.0 Å/ps.

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