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Event Date
February 2012
End Date
1-3-2012 12:30 PM
Abstract
Under high heat flux, carbon based Thermal Protection Systems (TPS) are observed to rapidly ablate and an accurate characterization is essential to their design. Dissociated oxygen atoms (from the gas phase) striking the surface of TPS could lead to several possibilites. The O atom could adsorb on the surface, recombine with another O atom to form O2 and oxidize the surface to produce CO or CO2 resulting in recession of the surface (ablation). The goal is to predict finite rate models for these reactions which could be incorporated into CFD and DSMC solvers. Our efforts are to predict the rates through large scale Molecular Dynamics (MD) simulations using the ReaxFF potential which enables accurate simulation of large chemically reacting systems of molecules. In this work, we simulate the collision of hyperthermal (5eV) O atoms on Highly Oriented Pyrolitic Graphite (HOPG) at 525K. The simulations are compared to molecular beam experiments performed by Minton and co-workers.
Abstract and figures
Computational Chemistry Modelling of the Oxidation of Highly Oriented Pyrolitic Graphite (HOPG)
Under high heat flux, carbon based Thermal Protection Systems (TPS) are observed to rapidly ablate and an accurate characterization is essential to their design. Dissociated oxygen atoms (from the gas phase) striking the surface of TPS could lead to several possibilites. The O atom could adsorb on the surface, recombine with another O atom to form O2 and oxidize the surface to produce CO or CO2 resulting in recession of the surface (ablation). The goal is to predict finite rate models for these reactions which could be incorporated into CFD and DSMC solvers. Our efforts are to predict the rates through large scale Molecular Dynamics (MD) simulations using the ReaxFF potential which enables accurate simulation of large chemically reacting systems of molecules. In this work, we simulate the collision of hyperthermal (5eV) O atoms on Highly Oriented Pyrolitic Graphite (HOPG) at 525K. The simulations are compared to molecular beam experiments performed by Minton and co-workers.
Notes
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