Simulation of heterogeneous atom recombination on spacecraft heat shield coatings using the methods of molecular dynamics

An efficient method of investigating the processes of interaction between gas mixtures and catalytic surfaces is developed within the framework of classical molecular dynamics. The recombination and chemical-energy accommodation coefficients on the catalytic surface can be determined with fewer computational resources than in the quantum-mechanical and semiclassical approaches. Oxygen atom recombination on a β-cristobalite surface of the type frequently used in spacecraft heat shield systems is investigated. The probability of atom recombination and the recombination energy accommodation coefficient obtained are in satisfactory agreement with the available experimental data and calculations made by means of the semiclassical method. The hypothesis that the probability of the Eley-Rideal reaction decreases and the probability of atom adsorption increases with increase in the atom collision energy is confirmed. It is attributable to the tendency of atoms to be trapped in the potential well and be desorbed in the atomic state when the surface collision energy is high instead of entering into a recombination reaction and then being desorbed in the molecular state.