Kinetics parameter optimization of hydrocarbon fuels via neural ordinary differential equations

Xingyu Su, Weiqi Ji, Jian An, Zhuyin Ren, Sili Deng, Chung K. Law

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Chemical kinetics mechanisms are essential for understanding, analyzing, and simulating complex combustion phenomena. In this study, a neural ordinary differential equation (Neural ODE) framework is employed to optimize the kinetics parameters of reaction mechanisms. Given experimental or high-cost simulated observations as training data, the proposed algorithm can optimally recover the hidden characteristics in the data. Different datasets of various sizes, types, and noise levels are systematically tested. A classic toy problem of stiff Robertson ODE is first used to demonstrate the learning capability, efficiency, and robustness of the Neural ODE approach. A 41-species, 232-reactions JP-10 skeletal mechanism and a 34-species, 121-reactions n-heptane skeletal mechanism are then optimized with species' temporal profiles and ignition delay times, respectively. Results show that the proposed algorithm can optimize stiff chemical models with sufficient accuracy, efficiency and robustness. It is noted that the trained mechanism not only fits the data perfectly but also retains its physical interpretability, which can be further integrated and validated in practical turbulent combustion simulations. In addition, as demonstrated with the stiff Robertson problem, it is promising to adopt Bayesian inference techniques with Neural ODE to estimate the kinetics parameter uncertainties from experimental data.

Original languageEnglish (US)
Article number112732
JournalCombustion and Flame
StatePublished - May 2023
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology
  • General Physics and Astronomy


  • Adjoint sensitivity
  • Chemical kinetics
  • Neural networks
  • Parameter optimization


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