论文标题
Tapsolver：用于仿真和分析TAP反应器实验的Python软件包
TAPsolver: A Python package for the simulation and analysis of TAP reactor experiments
论文作者
论文摘要
引入了基于Python的开源，基于Python的产品（TAP）反应堆仿真和处理程序。 Tapsolver利用算法分化来计算高度精确的衍生物，这些衍生物用于执行灵敏度分析和PDE受限优化。该工具支持约束以确保热力学一致性，这可以导致更准确的参数并有助于机理歧视。概述了Tapsolver的数学和结构细节，以及针对经过良好研究的原型问题的前进和反向问题的验证。提出了该代码的基准，并通过对支持的铂颗粒的CO氧化测量来提取热力学敏感的动力学动力学参数的案例研究。 Tapsolver将充当未来开发和传播TAP数据处理技术的基础。
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.
