Multiscale modeling of damaged surface topology in a hypersonic boundary

NA Mehta and DA Levin, JOURNAL OF CHEMICAL PHYSICS, 151, 124710 (2019).

DOI: 10.1063/1.5117834

In this work, we used molecular dynamics (MD) to perform trajectory simulations of ice-like argon and amorphous silica aggregates on atomically smooth highly ordered pyrolytic graphite (HOPG) and a comparatively rougher quartz surface. It was found that at all incidence velocities, the quartz surface was stickier than the HOPG surface. The sticking probabilities and elastic moduli obtained from MD were then used to model surface evolution at a micron length scale using kinetic Monte Carlo (kMC) simulations. Rules were derived to control the number of sites available for the process execution in kMC to accurately model erosion of HOPG by atomic oxygen (AO) attack and ice-nucleation on surfaces. It was observed that the effect of defects was to increase the material erosion rate, while that of aggregate nucleation was to lower it. Similarly, simulations were performed to study the effects of AO attack and N-2 adsorption-desorption on surface evolution and it was found that N-2 adsorption-desorption limits the surface available for erosion by AO attack.

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