Thermal properties of thin and thick Ni3Al cluster assembled layers: an atomic scale simulation study

2004 ◽  
Vol 226 (1-3) ◽  
pp. 161-166 ◽  
Author(s):  
M Hou ◽  
P Moskovkin
Keyword(s):  
Thermal Properties ◽  
Simulation Study ◽  
Atomic Scale

scholarly journals Investigation of Electrochemical, Thermal and Electrical Performance of 3D Lithium-Ion Battery Module in a High -Temperature Environment

2020 ◽  
Vol 9 (2) ◽  
pp. 151-157
Author(s):  
Snigdha Sharma ◽  
Amrish Kumar Panwar ◽  
Madan Mohan Tripathi
Keyword(s):  
Thermal Properties ◽  
Lithium Ion Battery ◽  
Simulation Study ◽  
Lithium Ion ◽  
Open Circuit ◽  
Electrical Performance ◽  
Li Ion Battery ◽  
Peak Voltage ◽  
Simulation And Optimization ◽  
Li Ion

In the present time, the rechargeable lithium-ion battery is being commercialized to meet the sustained market’s demands. To design a more reliable, safe, and efficient Li-ion battery, a 3-D simulation study has been presented in this paper. In this study, a lithium-ion coin-cell is proposed which has LiFePO4 as a positive electrode with a thickness of 1.76 µm, carbon as a negative electrode with a thickness of 2.50 µm and Celgard 2400 polypropylene sheet as a separator between the electrodes with a thickness of 2 µm. The proposed Li-ion battery has been designed, analyzed, and optimized with the help of Multiphysics software. The simulation study has been performed to analyze the electrochemical properties such as cyclic voltammetry (CV) and impedance spectroscopy (EIS). Moreover, the electrical and thermal properties at the microscopic level are investigated and optimized in terms of surface potential distribution, the concentration of electrolyte, open circuit, and surface temperature with respect to time. It has been noticed that the peak voltage, 3.45 V is observed as the temperature distribution on the surface varies from 0 OC to 80 OC at a microscopic scale with different C-rates. The analysis of simulation results indicates a smoother electrode surface with uniform electrical and thermal properties distribution resulting in improved reliability of the battery. The performed simulation and optimization are helpful to achieve control over battery performance and safe usage without any degradation of the environment.©2020. CBIORE-IJRED. All rights reserved.

Atomic scale stresses and strains in Ge∕Si(001) nanopixels: An atomistic simulation study

2004 ◽  
Vol 96 (8) ◽  
pp. 4429-4443 ◽  
Author(s):  
Maxim A. Makeev ◽  
Wenbin Yu ◽  
Anupam Madhukar
Keyword(s):  
Simulation Study ◽  
Atomistic Simulation ◽  
Atomic Scale

scholarly journals A Molecular Dynamics Simulation Study: The Inkjet Printing of Graphene Inks on Polyimide Substrates

2021 ◽  
Vol 8 ◽  
Author(s):  
Lingjun Wu ◽  
Wei Wang ◽  
Haitao Zhao ◽  
Libo Gao ◽  
Jibao Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Adhesion Strength ◽  
Simulation Study ◽  
Flexible Electronics ◽  
Inkjet Printing ◽  
Low Cost ◽  
Interfacial Instability ◽  
Atomic Scale ◽  
Dynamics Simulation

Inkjet printing-based 2D materials for flexible electronics have aroused much interest due to their highly low-cost customization and manufacturing resolution. However, there is a lack of investigation and essential understanding of the surface adhesion affected by the printing parameters at the atomic scale. Herein, we conducted a systematic molecular dynamics simulation investigating the inkjet printing of graphitic inks on polyimide substrates under various conditions. Simulations under different temperatures, inkjet velocities, and mechanical loadings such as pressure and deformation are performed. The results show that the best adhesion is achieved in the plasma-modified polyimide/graphene-oxide (mPI/GO) interfacial system (the interaction energy (Ein) between mPI and GO is ca. 1.2 times than with graphene). The adhesion strength decreases with increasing temperature, and higher inkjet velocities lead to both larger impact force as well as interfacial fluctuation, while the latter may result in greater interfacial instability. When loaded with pressure, the adhesion strength reaches a threshold without further improvement as continuing compacting of polymer slabs can hardly be achieved. The detachment of the interfaces was also explored and mPI/GO shows better resistance against delamination. Hopefully, our simulation study paves the way for future inkjet printing-based manufacturing of graphene-based flexible electronics.

Molecular Dynamics Computation of Thermal Properties in Si/Ge Nanocomposites

2008 ◽  
Author(s):  
Xiaopeng Huang ◽  
Xiulan Huai ◽  
Shiqiang Liang ◽  
Xinwei Wang ◽  
Ji Li
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Flux ◽  
Thermal Properties ◽  
Simulation Method ◽  
Atomic Scale ◽  
Bulk Temperature ◽  
Good Reliability ◽  
Interface Thermal Resistance ◽  
Present Simulation

In this paper, an atomic scale study is carried out to characterize the thermal transport in Si/Ge nanocomposites by using the molecular dynamics (MD) simulation. The influence of size, heat flux, interface, as well as voids, on thermal properties and the inner temperature profiles of nanowire composites are studied. The results show that the thermal conductivity of nanowire composites is much lower than that of alloy, which accounts mainly for ZT enhancement and owes a great deal to the effect of interface thermal resistance. The results also indicate that a nonfourier phenomena what we call “reflecting effect” is remarkable at the Si/Ge interface, and the thermal conductivity is also dependent slightly on the bulk temperature and the specified heat flux in the range of selected system sizes and temperatures. It is also investigated that how the thermal conductivity of Si1−xGex composites changes with the atomic percentage x of germanium for wire dimension of LSi = 10 nm. Simulation results reveal that for a constant silicon wire dimension, the thermal conductivity of the Si/Ge nanocomposites increases with x. An attempt study on the influence of the voids on thermal conductivity shows that the thermal conductivity decreases with the void density. Most of the presented results from the simulations in this work come to favorable agreement with previous work, suggesting a good reliability of the present simulation method for further analysis of thermal transportation phenomena in nanocomposites and even more complex composites with pores, dislocations and impurities.

Simulation study of anomalous thermal properties of molten nitrate salt

2017 ◽  
Vol 314 ◽  
pp. 660-664 ◽  
Author(s):  
Geng Qiao ◽  
Alessio Alexiadis ◽  
Yulong Ding
Keyword(s):  
Thermal Properties ◽  
Simulation Study ◽  
Nitrate Salt
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