Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysis

Díaz-Ibarra, Oscar; Kim, Kyungjoo; Safta, Cosmin; Zádor, Judit; Najm, Habib N.

doi:10.1080/13647830.2021.2002417

Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysis

Journal Article · 22 November 2021 · Combustion Theory and Modelling

DOI:https://doi.org/10.1080/13647830.2021.2002417· OSTI ID:1834151

Díaz-Ibarra, Oscar ^[1]; Kim, Kyungjoo ^[2]; Safta, Cosmin ^[1]; Zádor, Judit ^[1]; Najm, Habib N. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

We have extended the computational singular perturbation (CSP) method to differential algebraic equation (DAE) systems and demonstrated its application in a heterogeneous-catalysis problem. The extended method obtains the CSP basis vectors for DAEs from a reduced Jacobian matrix that takes the algebraic constraints into account. Here we use a canonical problem in heterogeneous catalysis, the transient continuous stirred tank reactor (T-CSTR), for illustration. The T-CSTR problem is modelled fundamentally as an ordinary differential equation (ODE) system, but it can be transformed to a DAE system if one approximates typically fast surface processes using algebraic constraints for the surface species. We demonstrate the application of CSP analysis for both ODE and DAE constructions of a T-CSTR problem, illustrating the dynamical response of the system in each case. We also highlight the utility of the analysis in commenting on the quality of any particular DAE approximation built using the quasi-steady state approximation (QSSA), relative to the ODE reference case.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: NA0003525

OSTI ID:: 1834151

Report Number(s):: SAND-2021-13870J; 701309

Journal Information:: Combustion Theory and Modelling, Vol. 26, Issue 2; ISSN 1364-7830

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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97 MATHEMATICS AND COMPUTING
CSP
ODE
DAE
QSSA
T-CSTR
heterogeneous catalysis

Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysis

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