화학공학소재연구정보센터
Combustion and Flame, Vol.196, 182-196, 2018
State space parameterization of explosive eigenvalues during autoignition
Explosive modes such as ignition and extinction are characterized by an eigenvalue of the chemical Jacobian matrix with positive real part, representing the transient instability of chain-branching chemistry and thermal feedback. Formation and eigen-decomposition of the Jacobian matrix are expensive operations whose cost increases cubically with chemical mechanism size. As an alternative to directly computing the eigenvalues of the Jacobian, we explore principal component analysis (PCA) along with nonlinear regression as a methodology to parameterize the eigenvalues by state variables (or linear combinations thereof). We evaluate this modeling strategy using homogeneous autoignition data on two different applications: pseudotransient continuation (Psi tc)-based ODE solvers and chemical explosive mode analysis (CEMA). Results indicate that the PCA-based parameterization of the eigenvalues appears feasible for Psi tc solvers in autoignition calculations over a range of temperatures and pressures. Our results also show that eigenvalue models are capable of tracking sharp discontinuities (such as ignition or extinction) in the eigenvalue for computational flame diagnostics such as CEMA. (C) 2018 The Combustion Institute. Published by Elsevier Inc. All rights reserved.