Detailed DSMC surface chemistry modeling of the oxidation of carbon-based ablators

This work employs a recently developed gas-surface interaction model (referred to herein as PSMM) constructed from molecular beam experimental data for use with the direct simulation Monte Carlo (DSMC) method. While recent models have been proposed to produce macroscopic rates consistent with the experimental measurements for use in CFD solvers, this work aims to reproduce the microscopic details (including angular distributions and time-of-flight distributions) obtained from the experimental data for modeling gas-surface interactions in DSMC. The different mechanisms considered for the PSMM model include adsorption desorption, surface participating and direct impact mechanisms. The microscopic data of probabilities and characteristic frequencies for each type of reaction are obtained from the macroscopic parameters of reaction rate constants and sticking coefficients. Numerical simulations closely resembling a recent set of molecular beam experiments were performed using this model within DSMC, and the performance of the Zhluktov-Abe and Alba models is also assessed. The molecular beam experiments involved the bombardment of a relatively smooth vitreous carbon surface using a hyperthermal O/O2 beam to understand the product formation and the detailed reaction mechanisms and scattering at the surface. A comparison of the numerical flux distributions from the Zhluktov-Abe and Alba models with experimental flux distributions of the scattered products at different temperatures showed significant discrepancies. The PSMM model was found to reproduce the scattered product mole fractions as a function of temperature, as well as the reactively scattered CO time-of-flight data. Future work will aim to improve the DSMC predicted time-of-flight data for inelastically and elastically scattered O atoms based on the experimental data.