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Oxidation Modeling By Means Of Molecular Dynamics, Chaiyod Soontrapa
Oxidation Modeling By Means Of Molecular Dynamics, Chaiyod Soontrapa
UNLV Theses, Dissertations, Professional Papers, and Capstones
Oxidation modeling is normally engineered to study systems at macroscopic scales, mostly in analytical forms based on diffusion theories. The associated time scale is usually in months, days, or minutes, and the length scale is in the order of microns. In this dissertation, oxidation modeling is performed at atomistic scale with the time and length scales in picoseconds and angstroms, respectively, using molecular dynamics. Molecular dynamics simulations generate trajectories of each atom or particle in a system according to the laws of physics. Studying oxidations under the atomistic point of view can offer new insights on atomic behaviors and influencing …