DeepStSNet: Reconstructing the quantum state-resolved thermochemical nonequilibrium flowfield using deep neural operator learning with scarce data

Abstract

The hypersonic flow is in a thermochemical nonequilibrium state due to the high-temperature caused by the strong shock compression. In a thermochemical nonequilibrium flow, the distribution of molecular internal energy levels strongly deviates from the equilibrium distribution (i.e., the Boltzmann distribution). It is intractable to directly obtain the microscopic nonequilibrium distribution from existed experimental measurements usually described by macroscopic field variables such as temperature or velocity. Motivated by the idea of deep multi-scale multi-physics neural network (DeepMMNet) proposed in [1], we develop in this paper a data assimilation framework called DeepStSNet to accurately reconstruct the quantum state-resolved thermochemical nonequilibrium flowfield by using sparse experimental measurements of vibrational temperature and pre-trained deep neural operator networks (DeepONets). In particular, we first construct several DeepONets to express the coupled dynamics between field variables in the thermochemical nonequilibrium flow and to approximate the state-to-state (StS) approach, which traces the variation of each vibrational level of molecule accurately. These proposed DeepONets are then trained by using the numerical simulation data, and would later be served as building blocks for the DeepStSNet. We demonstrate the effectiveness and accuracy of DeepONets with different test cases showing that the density and energy of vibrational groups as well as the temperature and velocity fields are predicted with high accuracy. We then extend the architectures of DeepMMNet by considering a simplified thermochemical nonequilibrium model, i.e., the 2T model, showing that the entire thermochemical nonequilibrium flowfield is well predicted by using scattered measurements of full or even partial field variables. We next consider a more accurate and complex thermochemical nonequilibrium model, i.e., the StS-CGM model, and develop a DeepStSNet for this model. In this case, we employ the coarse-grained method, which divides the vibrational levels into groups (vibrational bins), to alleviate the computational cost for the StS approach in order to achieve a fast but reliable prediction with DeepStSNet. We test the present DeepStSNet framework with sparse numerical simulation data showing that the predictions are in excellent agreement with the reference data for test cases. We further employ the DeepStSNet to assimilate a few experimental measurements of vibrational temperature obtained from the shock tube experiment, and the detailed non-Boltzmann vibrational distribution of molecule oxygen is reconstructed by using the sparse experimental data for the first time. Moreover, by considering the inevitable uncertainty in the experimental data, an average strategy in the predicting procedure is proposed to obtain the most probable predicted fields. The present DeepStSNet is general and robust, and can be applied to build a bridge from sparse measurements of macroscopic field variables to a microscopic quantum state-resolved flowfield. This kind of reconstruction is beneficial for exploiting the experimental measurements and uncovering the hidden physicochemical processes in hypersonic flows.