Abstract
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 N2 adsorption-desorption on surface evolution and it was found that N2 adsorption-desorption limits the surface available for erosion by AO attack.
| Original language | English (US) |
|---|---|
| Article number | 124710 |
| Journal | Journal of Chemical Physics |
| Volume | 151 |
| Issue number | 12 |
| DOIs | |
| State | Published - Sep 28 2019 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Multiscale modeling of damaged surface topology in a hypersonic boundary. / Mehta, Neil A.; Levin Fliflet, Deborah.
In: Journal of Chemical Physics, Vol. 151, No. 12, 124710, 28.09.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Multiscale modeling of damaged surface topology in a hypersonic boundary
AU - Mehta, Neil A.
AU - Levin Fliflet, Deborah
PY - 2019/9/28
Y1 - 2019/9/28
N2 - 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 N2 adsorption-desorption on surface evolution and it was found that N2 adsorption-desorption limits the surface available for erosion by AO attack.
AB - 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 N2 adsorption-desorption on surface evolution and it was found that N2 adsorption-desorption limits the surface available for erosion by AO attack.
UR - http://www.scopus.com/inward/record.url?scp=85072848358&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85072848358&partnerID=8YFLogxK
U2 - 10.1063/1.5117834
DO - 10.1063/1.5117834
M3 - Article
C2 - 31575209
AN - SCOPUS:85072848358
VL - 151
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 124710
ER -