Using Co-Optimized Machine Learned Manifolds for Modeling Chemically Reacting Flows

Conference · Wed Sep 06 04:00:00 EDT 2023

OSTI ID:1999654

Perry, Bruce A.; Yellapantula, Shashank; Henry de Frahan, Marc T.

Chemically reacting flows play a key role in a wide range of engineered systems, from chemical and polymer processing to combustion-based energy conversion technologies. Simulations of these flows involve solving a coupled set of partial differential equations for mass, momentum, energy, and all relevant chemical species in the system. Chemical reaction pathways may be extremely complex and involve hundreds or more intermediate species, with reactions that occur over timescales varying by several orders of magnitude - presenting a significant numerical stiffness challenge. The combination of these factors makes simulation of chemically reacting flows vastly more expensive than nonreactive simulations, and often makes direct solution of the governing equations intractable. It is necessary to apply lower-fidelity models in place of the detailed governing equations in order to reduce computational cost to enable reacting flow simulation tools to be used in the engineering design process. Many of the models employed for this purpose are based on reducing the dimension of the thermochemical state, motivated by the observation that the observed thermochemical states in a system lie on a low-dimensional manifold in thermochemical state space. This behavior occurs due to the fast equilibration of certain reactive and transport processes, and physics-based manifold models rely on idealized assumptions about the balance of timescales and the way in which chemistry and transport are coupled. In this work, we apply a novel method for data-driven manifold-based modeling that can leverage data from high-fidelity reacting flow simulations to improve model accuracy in cases where the physics-based modeling assumptions break down. The approach is designed to be broadly applicable across chemically reacting flow systems but is applied here to turbulent combustion modeling.

• Research Organization: National Renewable Energy Laboratory (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA); Exascale Computing Project (ECP)
• DOE Contract Number: AC36-08GO28308
• OSTI ID: 1999654
• Report Number(s): NREL/PR-2C00-84565; MainId:85338; UUID:cdb08772-25b6-44a7-a77e-5f242b664026; MainAdminID:70463
• Country of Publication: United States
• Language: English

Related Subjects

MATHEMATICS AND COMPUTING
machine learning
reacting flows
reduced-order manifolds