Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms

Hassanaly, Malik; Wimer, Nicholas T.; Felden, Anne; Esclapez, Lucas; Ream, Julia; Henry de Frahan, Marc T.; Rood, Jon; Day, Marc

doi:10.1016/j.combustflame.2024.113740

Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms

Journal Article · Fri Sep 20 00:00:00 EDT 2024 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2024.113740· OSTI ID:2449680

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National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Delft Univ. of Technology (Netherlands)
Florida State Univ., Tallahassee, FL (United States)

The Quasi-Steady State Approximation (QSSA) can be an effective tool for reducing the size and stiffness of chemical mechanisms for implementation in computational reacting flow solvers. However, for many applications, the resulting model still requires implicit methods for efficient time integration. Here, in this paper, we outline an approach to formulating the QSSA reduction that is coupled with a strategy to generate C++ source code to evaluate the net species production rates, and the chemical Jacobian. The code-generation component employs a symbolic approach enabling a simple and effective strategy to analytically compute the chemical Jacobian. For computational tractability, the symbolic approach needs to be paired with common subexpression elimination which can negatively affect memory usage. Several solutions are outlined and successfully tested on a 3D multipulse ignition problem, thus allowing portable application across chemical model sizes and GPU capabilities. The implementation of the proposed method is available at https://github.com/AMReX-Combustion/PelePhysics under an open-source license.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725; AC36-08GO28308

OSTI ID:: 2449680

Report Number(s):: NREL/JA--2C00-83709; MainId:84482; UUID:7b5e9a12-7cfb-4052-9e12-ab5d91f29138; MainAdminId:73488

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 270; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Symbolic construction of the chemical Jacobian of quasi-steady state (QSS) chemistries for Exascale computing platforms

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