To better understand the mechanical response of ultrananocrystalline diamond (UNCD) and its grain boundary mechanism, a numerical study is performed of the specimen size and rate effects on the mechanical properties of single crystal diamond and UNCD films under uniaxial and shear loading paths, respectively. To compare with the UNCD films, single crystal diamond blocks of various sizes under t...

A universal character of molecular dynamics (MD) method is discussed. Contrary to the classical area of MD applications in microscopic world investigations, MD simulation of mesoscopic phenomena is considered. Sample results of MD simulations of the Rayleigh-Taylor instability are shown and discussed briefly. To cover the larger time-and-space scale either simplified MD model or more sophistica...

in this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (swcnt) in a square arrays. to this aim, we have employed equilibrium molecular dynamics (md) simulation. our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

Molecular dynamics (MD) and binary collision approximation (BCA) computer simulations are employed to study surface damage by single ion impacts. The predictions of BCA and MD simulations of displacement cascades in amorphous and crystalline silicon and BCC tungsten by 1 keV Ar ion bombardment are compared. Single ion impacts are studied at angles of 50◦, 60◦ and 80◦ from normal incidence. Four...

Radiation damage to the steel material of reactor pressure vessels is a major threat nuclear safety. It caused by metal atom cascade collision, initialized when atoms are struck high-energy neutron. The paper presents MISA-MD, new implementation molecular dynamics, simulate such collision with EAM potential. MISA-MD realizes (1) hash-based data structure efficiently store an and find its neighb...

In this paper a coarse-grained method called elastic network interpolation (ENI) is used to generate feasible transition pathways between two given conformations of the core central domain of 16S Ribosomal RNA (16S rRNA). The two given conformations are the extremes generated by a molecular dynamics (MD) simulation, which differ from each other by 10A in root-mean-square deviation (RMSD). It ta...