MOLECULAR SIMULATION OF THE DESORPTION PROCESS ON SOLID-SURFACES UNDER VACUUM AND SUPERCRITICAL CONDITIONS

The applicability of molecular dynamics (MD) and computer graphics (CG ) methods to investigating the dynamics of isolated adsorbed species o n a Mg0(001) surface under vacuum and supercritical conditions was dem onstrated. The migration process of the adsorbed species was greatly a ffected by the morphology of the Mg0(001) surface, and the desorption process of the adsorbed species was influenced by the thermal vibratio n of atoms of the Mg0(001) surface under the vacuum condition. The sup ercritical extraction process from the Mg0(001) surface could be repro duced by the MD simulation. In the co-existence of supercritical fluid s, the desorption of adsorbed species occurred at lower temperatures c ompared to the situation under the vacuum condition. Furthermore, we c larified that the collision of the supercritical fluid with the adsorb ed species has a significant role on the mechanism of the supercritica l extraction process.