Molecular dynamics application of cocrystal energetic materials: A review

Molecular Dynamics Simulation of Al Energetic Nano Cluster Impact (ECI) onto the Surface

On the atomic scale, Molecular Dynamic (MD) Simulation of Nano Al cluster impact on Al (100) substrate surface has been carried out for energies of 1-20 eV/atom to understand quantitatively the interaction mechanisms between the cluster atoms and the substrate atoms. The many body Embedded Atom Method (EAM) was used in this simulation. We investigated the maximum substrate temperature Tmax  and...

The Limits of Molecular Dynamics Applied to Condensed-Phase Energetic Materials

A molecular dynamics simulation of water transport through C and SiC nanotubes: Application for desalination

In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that    a similar volume of fluid is investigated ...

Chemical Dynamics Studies of Unimolecular Reactions in Energetic Materials

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A molecular dynamics simulation of water transport through C and SiC nanotubes: Application for desalination

In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that    a similar volume of fluid is investigated ...