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

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 descriptions of microkinetic models. The mathematical and structural details of TAPsolver are outlined, as well as validation of the forward and inverse problems against well-defined prototype problems. Benchmarks of the code are presented, and a case study for extracting kinetic parameters that do not violate thermodynamics 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.

Automated summary

TAPsolver is an open-source, Python-based program for temporal analysis of products, which utilizes algorithmic differentiation to calculate accurate derivatives for sensitivity analyses and optimization. It ensures thermodynamic consistency and provides more accurate descriptions of microkinetic models. The program also demonstrates a case study for extracting kinetic parameters from experimental measurements.