Jacobian-based model diagnostics and application to equation oriented modeling of a carbon capture system

Journal Article · Tue Aug 05 00:00:00 UTC 2025 · Computers & Chemical Engineering

DOI: https://doi.org/10.1016/j.compchemeng.2025.109312 · OSTI ID:2589297

Allan, Douglas A.  ^[1]; Ostace, Anca G. ^[1]; Polley, Tanner  ^[1]

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1. National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

It can be difficult to identify the specific variables or equations responsible for convergence issues in large mathematical programming models. The Institute for the Design of Advanced Energy Systems Integrated Platform (IDAES-IP) contains a tool to identify poorly scaled constraints and variables by searching for rows and columns of the Jacobian matrix with small L2-norms. A singular value decomposition is then performed to identify degenerate sets of equations and remaining scaling issues. Here, this work presents a flowsheet developed for post-combustion carbon capture using a monoethanolamine (MEA) solvent system as a case study. This work takes the reader through the entire process of model diagnostics and reformulation, from a basic introduction to the mathematics behind these model diagnostics to the reformulations necessary to make the model numerically robust, including a significantly modified enhancement factor model.

• Research Organization: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
• Sponsoring Organization: USDOE Office of Fossil Energy and Carbon Management (FECM)
• OSTI ID: 2589297
• Journal Information: Computers & Chemical Engineering, Journal Name: Computers & Chemical Engineering Vol. 203; ISSN 0098-1354
• Publisher: Elsevier BVCopyright Statement
• Country of Publication: United States
• Language: English