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• W2057204490 abstract "The goal of this work is to model surface catalysis in partially dissociated Air-SiO2 systems, which is of interest for accurately predicting heating on hypersonic vehicles. This is accomplished through molecular dynamics simulations using the ReaxFF potential, which is able to model chemical reactions. The ReaxFF potential is found to accurately reproduce experimental results for the bulk structure of -quartz SiO2. Potential energy surfaces for oxygen adsorption on -quartz show that the ReaxFF potential may need further training to reproduce results from quantum chemical calculations. A numerical method for measuring recombination coe cients on a silica surface is developed, and tested for gases at 10 atm and 100 atm over the temperature range (500-2000 K). We nd that recombination coe cients for oxygen on quartz are higher than those measured experimentally, however, the trend in recombination coe cients is exponential with temperature as seen in experiment." @default.
• W2057204490 created "2016-06-24" @default.
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• W2057204490 date "2010-06-28" @default.
• W2057204490 modified "2023-10-18" @default.
• W2057204490 title "Modeling Air-SiO2 Surface Catalysis Under Hypersonic Conditions with ReaxFF Molecular Dynamics" @default.
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• W2057204490 doi "https://doi.org/10.2514/6.2010-4320" @default.
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