TAPsolver: A Python package for the simulation and analysis of TAP reactor experiments

Abstract: An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the calculation of highly accurate derivatives, which are used to perform sensitivity analyses and PDE-constrained optimization. The tool supports constraints to ensure thermodynamic consistency, which can lead to more accurate parameters and assist in mechanism discrimination. The mathematical and structural details of TAPsolver are outlined, as well as validation of the forward and inverse problems against well-studied prototype problems. Benchmarks of the code are presented, and a case study for extracting thermodynamically-consistent kinetic parameters from experimental TAP measurements of CO oxidation on supported platinum particles is presented. TAPsolver will act as a foundation for future development and dissemination of TAP data processing techniques.