Search results for " computer simulations"

A computational study of point defects and diffusion in enstatite

2009

In order to contribute to the understanding of diffusion processes in enstatite (Mg2Si2O6), we have used atomistic simulation techniques to study point defects in this mineral. We present results for a variety of Scottky and Frenkel defects of all atomic species present in it. We have furthermore calculated the activation energy for magnesium diffusion. We break diffusion down into a succession of hops between neighboring sites. Each hop is associated with a migration energy barrier. By making a series of hops, the diffusing ion may cross the unit cell. The maximum migration energy necessary to attain movement in a direction is the activation energy for diffusion in that direction. The defe…

Water effects on trehalose matrices studied through Molecular Dynamics

2012