Ab initio simulation of hypersonic flows past a cylinder based on accurate potential energy surfaces

Abstract

For the first time in the literature, we present 2D simulations of hypersonic flows around a cylinder obtained from accurate ab initio potential energy surfaces (PESs). We compare results obtained from a low fidelity (empirical) and a high fidelity (ab initio) PES, thus demonstrating the impact of PES accuracy on the entire aerothermodynamic field around the body. We observe that the empirical PES is not adequate to accurately reproduce rotational and vibrational relaxation in the hypersonic flow, both in the compression and expansion regions of the flow field. This approach, enabled by advancements in large-scale computing, paves the way to the direct simulation of hypersonic flows where the only modeling input is the PES that describes molecular interactions between the various air constituents. Such flow field simulations provide benchmark solutions for the validation of reduced-order models.