Project Description

Simulation and diagnostics of supersonics combustion of realistic fuels is becoming ever more important to improve the design and analysis of propulsion devices for hypersonics applications. Challenges lie in accurately modeling fast and multi-scale interactions of chemistry and high-speed flows, involving shocks and turbulence, as well as the process of optical diagnostics in extreme engine conditions. A major focus of this proposed research is two fold. First, we develop strategies for large-scale molecular dynamics simulations of hydrogen combustion to gain atomistic-level understanding of chemical reactions at supersonic conditions. Semi-classical approaches will be considered to model quantum effects. Neural-network potentials are used to accelerate the simulation. Second, we apply this method to simulate the non-equilibrium interactions of a laser pulse with combusting fluid by modeling the photon emission of reacting atoms by vibrational excitation. Validation is performed by comparing with a set of existing and new experimental data as appropriate. The results of this project will not only provide novel tools to comprehensively understand first-principle mechanisms of combustion and laser diagnostics of supersonic hydrogen combustion, but also can be extended to study a wide variety of fuels and combustion engines for aerospace and energy applications.

Start Date

Winter 2024 or later

Postdoc Qualifications

Ph.D. degrees (obtained/expected) in Aerospace Engineering, Mechanical Engineering, Chemical Engineering, Materials Engineering, Applied Physics, Applied Mathematics, or related fields. Experience in computational combustion, computational fluid dynamics, high-performance computing, laser diagnostics, and/or molecular dynamics are preferred.

Co-Advisors

Prof. Kazuki Maeda (kmaeda@purdue.edu):
Assistant Professor of Aeronautics and Astronautics (kazukimaeda.com)
Prof. Robert Lucht (lucht@purdue.edu):
Ralph and Bettye Bailey Distinguished Professor of Combustion
Director, Zucrow Laboratories
School of Mechanical Engineering and School of Aeronautics and Astronautics 

Short Bibliography

1. Maeda, K., Teixeira, T., Wang, J.M., Hokanson, J., Melone, C., Di Renzo, M., Jones, S., Urzay, J. and Iaccarino, G., 2023. An integrated heterogeneous computing framework for ensemble simulations of laser-induced ignition. In AIAA AVIATION 2023 Forum (p. 3597).
2. Rodrigues, N.S., McDonald, C.T., Busari, O.O., Satija, A. and Lucht, R.P., 2021. Transverse injection of rich, premixed, natural gas-air and natural gas-hydrogen-air reacting jets into high-speed vitiated crossflow at engine-relevant conditions. International Journal of Hydrogen Energy, 46(72), pp.35718-35738.
3. Zeng J, Cao L, Xu M, Zhu T, Zhang JZ. Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation. Nature Communications. 2020 Nov 11;11(1):5713.
4. Lowe, A., Thomas, L.M., Satija, A., Lucht, R.P. and Masri, A.R., 2019. Chirped-probe-pulse femtosecond CARS thermometry in turbulent spray flames. Proceedings of the Combustion Institute, 37(2), pp.1383-1391.