Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study

2006 ◽  
Vol 70 (3) ◽  
pp. 562-582 ◽  
Author(s):  
Jianwei Wang ◽  
Andrey G. Kalinichev ◽  
R. James Kirkpatrick
Keyword(s):  
Molecular Dynamics ◽  
Mineral Surfaces ◽  
Dynamics Modeling ◽  
Structure Dynamics ◽  
Substrate Structure ◽  
Molecular Dynamics Modeling ◽  
Modeling Study

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.

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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