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

TL;DR

TAPsolver is an open-source Python tool that simulates and analyzes TAP reactor experiments, enabling sensitivity analysis, optimization, and thermodynamic consistency checks for better kinetic parameter extraction.

Contribution

It introduces a Python-based simulation and analysis package with advanced derivative calculations and thermodynamic constraints, improving TAP data interpretation.

Findings

Validated against prototype problems

Demonstrated thermodynamically consistent parameter extraction

Benchmarked performance and accuracy

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.