From Quantum Mechanics to Aerothermodynamics : High Fidelity Thermochemistry Approaches For Hypersonic Flight

by Maninder S. Grover (Air Force Research Laboratory - WPAFB / University of Dayton Research Institute)

Monday Dec 12, 2022, 2:00 PM → 3:00 PM America/Chicago

Energetic shockwaves generated during hypersonic flight can heat up the gas enveloping a vehicle to temperatures that cause excitation of internal energy modes and chemical reactions in the gas-phase. As hypersonic flight trajectories usually occur at high altitude, the high speed and low density of the flow can cause the characteristic flow times to be comparable to rates of molecular excitation and chemical reactions in the gas. Therefore, the gas enveloping a hypersonic body can be in thermal and chemical nonequilibrium. Traditional modeling of flow in thermochemical nonequilibrium is based on empirical relations and experimental data from the Apollo era, which causes the predictive models to have large uncertainties. This can influence flow features like shock stand-off and the composition of the shock-heated gas in predictive simulations, and consequently can affect estimation of mission critical quantities such as surface heating experienced by the vehicle. 

 

In recent years, advancement in theoretical chemistry has led to the development of high fidelity molecular interaction potentials using quantum mechanics. These potentials have been used to simulate molecular interactions which have shed light on molecular level mechanisms for macroscopic phenomena - like excitation of internal energy modes and chemical reactions. As computational power of HPC systems increases we are now able to embed these molecular interactions within a time accurate flow field simulation, and track nonequilibrium at the atomistic level.This talk presents a unified framework that directly links quantum mechanics to hypersonic flow simulations. 

Poster