TDS Simulator: A MATLAB App to model temperature-programmed hydrogen desorption

• Published in: International journal of hydrogen energy Vol. 94; pp. 510 - 524
• Main Authors: García-Macías, Enrique, Harris, Zachary D., Martínez-Pañeda, Emilio
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 11-12-2024
• Subjects: Diffusion; Hydrogen; MATLAB; Thermal desorption spectroscopy; Trapping; Trapping; Diffusion; Hydrogen; MATLAB; Thermal desorption spectroscopy
• ISSN: 0360-3199
• DOI: 10.1016/j.ijhydene.2024.11.014

We present TDS Simulator, a new software tool aimed at modelling thermal desorption spectroscopy (TDS) experiments. TDS is a widely used technique for quantifying key characteristics of hydrogen-material interactions, such as diffusivity and trapping. However, interpreting the output of TDS experiments is non-trivial and requires appropriate post-processing tools. This work introduces the first software tool capable of simulating TDS curves for arbitrary choices of material parameters and hydrogen trap characteristics, using the primary hydrogen diffusion and trapping models (Oriani, McNabb–Foster). Moreover, TDS Simulator contains a specific functionality for loading experimental TDS data and conducting the inverse calibration of a selected transport model, providing automatic estimates of the density and binding energy of each hydrogen trap type in the material. In its first version, TDS Simulator is provided as a MATLAB App, which is made freely available to the community and provides a simple graphical user interface (GUI) to make use of TDS Simulator straightforward. As reported in the present manuscript, the outputs of TDS Simulator have been extensively validated against literature data. Demonstrations of automatic determination of trap characteristics from experimental data through the optimization tool are also provided. The present work enables an efficient and straightforward characterization of hydrogen-material characteristics relevant to multiple applications, from nuclear fusion to the development of hydrogen-compatible materials for the hydrogen economy. TDS Simulator can be downloaded from https://mechmat.web.ox.ac.uk/codes.
•TDS Simulator is a free, user–friendly App for simulating H desorption experiments.•Multiple H transport theories (Oriani, McNabb-Foster) and trap sites are considered.•The provided inference algorithm enables identifying trap quantities from test data.•Each of the elements implemented in TDS Simulator is extensively validated.•Lab data is analysed, proving strong inference abilities and bringing new insight.