Effect of Temperature on Deformation and Fracture Behaviour of Nanostructured Polycrystalline Ni Under Tensile Hydrostatic Stress by Molecular Dynamics Simulation

2019 ◽  
Vol 19 (5) ◽  
pp. 2723-2731
Author(s):  
Linqing Pei ◽  
Cheng Lu ◽  
Qian Tang ◽  
Yuanxun Zhang ◽  
Jiaqing Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Fracture Behaviour ◽  
Hydrostatic Stress ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Deformation And Fracture

scholarly journals Effects of the Temperature and the pH on the Main Protease of SARS-CoV-2: A Molecular Dynamics Simulation Study

2021 ◽  
Vol 12 (6) ◽  
pp. 7239-7248
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Root Mean Square ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Water Molecules ◽  
Mean Square ◽  
Main Protease ◽  
Decreasing Ph ◽  
Increasing Temperature

The novel coronavirus, recognized as COVID-19, is the cause of an infection outbreak in December 2019. The effect of temperature and pH changes on the main protease of SARS-CoV-2 were investigated using all-atom molecular dynamics simulation. The obtained results from the root mean square deviation (RMSD) and root mean square fluctuations (RMSF) analyses showed that at a constant temperature of 25℃ and pH=5, the conformational change of the main protease is more significant than that of pH=6 and 7. Also, by increasing temperature from 25℃ to 55℃ at constant pH=7, a remarkable change in protein structure was observed. The radial probability of water molecules around the main protease was decreased by increasing temperature and decreasing pH. The weakening of the binding energy between the main protease and water molecules due to the increasing temperature and decreasing pH has reduced the number of hydrogen bonds between the main protease and water molecules. Finding conditions that alter the conformation of the main protease could be fundamental because this change could affect the virus’s functionality and its ability to impose illness.

Effect of temperature on properties of aluminum/single-walled carbon nanotube nanocomposite by molecular dynamics simulation

2019 ◽  
Vol 234 (2) ◽  
pp. 635-642 ◽  
Author(s):  
Mohsen Motamedi ◽  
AH Naghdi ◽  
SK Jalali
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Strain Curve ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Metal Composite

Composite materials have become popular because of high mechanical properties and lightweight. Aluminum/carbon nanotube is one of the most important metal composite. In this research, mechanical properties of aluminum/carbon nanotube composite were obtained using molecular dynamics simulation. Then, effect of temperature on stress–strain curve of composite was studied. The results showed by increasing temperature, the Young’s modulus of composite was decreased. More specifically increasing the temperature from 150 K to 620 K, decrease the Young’s modulus to 11.7%. The ultimate stress of composite also decreased by increasing the temperature. A continuum model of composite was presented using finite element method. The results showed the role of carbon nanotube on strengthening of composite.

Thermal Rectification in Silicon Nanowires With Mass Gradients

2008 ◽  
Author(s):  
Shuai-Chuang Wang ◽  
Xin-Gang Liang ◽  
Xiang-Hua Xu
Keyword(s):  
Molecular Dynamics ◽  
Heat Flux ◽  
Molecular Dynamics Simulation ◽  
Silicon Nanowires ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
Thermal Rectification ◽  
Axial Mass

Thermal rectification as a new phenomenon is attracting great attention. Thermal rectification in silicon nanowires with axial mass gradient is investigated by molecular dynamics simulation. The results of the simulations show that the thermal conductivities are different for the heat flux with opposite directions. The rectification efficiency becomes larger when the mass gradient increases. The effect of temperature gradient on the thermal rectification is also considered. The phonon density of states is calculated to explain the phenomenon. It is found that the interface is responsible to the thermal rectification.

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