TAPsolver: Python Package for Automated TAP Simulation and Analysis

TAPsolver is a python package that automates TAP simulation and analysis routines using FEniCS and Dolfin-Adjoint. It helps users of Temporal Analysis of Products (TAP) reactors in their simulation and analysis processes. TAPsolver provides flexibility in reaction mechanisms and rate constants and functionality for sensitivity analyses, parameter optimization, and uncertainty quantification. The software's unique advantage is its automatic differentiation, which generates highly accurate derivatives at a cost that scales linearly with the number of parameters. Customers can use the software to bridge the gap between experimental and fundamental physics and aid in understanding current materials and developing future catalysts, resulting in cost savings for customers.

For additional information about this software or to request a license, please contact td@inl.gov.