Comparative Study on the Effect of Temperature, Pressure and Grain Size on the Creep Behavior of Monolithic Titanium Aluminide Alloy through Molecular Dynamics Simulation

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.

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Molecular dynamics simulation of the effect of cyclic stresses on nanocrystals with nonequilibrium grain boundaries: the role of the grain size

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/447/1/012003 ◽

2018 ◽

Vol 447 ◽

pp. 012003

Author(s):

A A Nazarov

Keyword(s):

Molecular Dynamics ◽

Grain Size ◽

Molecular Dynamics Simulation ◽

Grain Boundaries ◽

Dynamics Simulation ◽

Cyclic Stresses ◽

Nonequilibrium Grain Boundaries

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

Proceedings of the Institution of Mechanical Engineers Part C Journal of Mechanical Engineering Science ◽

10.1177/0954406219878760 ◽

2019 ◽

Vol 234 (2) ◽

pp. 635-642 ◽

Cited By ~ 1

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.

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