Molecular Dynamics Simulations for Plasma-Surface Interactions

Molecular dynamics simulations for plasma-surface interactions

Rare event molecular dynamics simulations of plasma induced surface ablation.

The interaction of thermal Ar plasma particles with Si and W surfaces is modeled using classical molecular dynamics (MD) simulations. At plasma energies above the threshold for ablation, the ablation yield can be calculated directly from MD. For plasma energies below threshold, the ablation yield becomes exponentially low, and direct MD simulations are inefficient. Instead, we propose an integr...

Molecular Dynamics Simulation of Plasma Surface Interaction

New interlayer intermolecular potential model was proposed and it represented “ABAB” staking of graphite. Hydrogen atom sputtering on graphite surface was investigated usingmolecular dynamics simulation. In the initial short time period, maintaining the flat structure of graphenes, hydrogen atoms brought about the difference interaction process in each incident energy. The first graphene often ...

Protein-Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure.

Molecular dynamics simulations, conventional and metadynamics, were performed to determine the interaction of model protein Gb1 over kaolinite (001), Na(+)-montmorillonite (001), Ca(2+)-montmorillonite (001), goethite (100), and Na(+)-birnessite (001) mineral surfaces. Gb1, a small (56 residue) protein with a well-characterized solution-state nuclear magnetic resonance (NMR) structure and havin...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations