Mechanistic elucidation of shock response of bis(1,2,4-oxadiazole)bis(methylene) dinitrate (BOM): A ReaxFF molecular dynamics investigation

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

the investigation of the relationship between type a and type b personalities and quality of translation

چکیده ندارد.

Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation

Catalytic oxidations of methane over palladium-based nanoparticles, with and without oxygen coating, are investigated using ReaxFF Molecular Dynamics simulations. The simulation results show the complete dynamic process of the above catalytic reactions at the atomic level and help to reveal the underlying mechanisms both qualitatively and quantitatively. It is found that oxygen molecules are si...

Shock induced phase transition of water: Molecular dynamics investigation