Atmospheric reentry calculations and extension of the formats of Quantum Chemistry data to Quantum Dynamics

Abstract

In my thesis work I exploited, within the activities of the Computational Dynamics and Kinetics (CDK) group of the Department of Chemistry of the University of Perugia, the potentialities of grid computing when dealing with the problem of modeling atmospheric reentry. In this situation a spacecraft experiences not only extreme conditions for the fluid dynamics regime of surrounding gases, but also undergoes the effect of several gas-gas and gas surface critical chemical processes. In particular, my work has focused on the study of the two pure gas phase reactions N + N2 and N2 + N2. The understanding of these reactive collisions is, in fact, necessary to rationalize the energetic and composition properties of air flowing around a reentering spacecraft and to understand their microscopic nature.