Demonstration of Isosteric Heat of Adsorption Calculation using AIFs and pyGAPs

This repository provides example datasets and Jupyter Notebooks for calculating the isosteric heat (enthalpy) of adsorption. The data corresponds to carbon dioxide (CO2) adsorption on the metal-organic framework CALF-20 at six different temperatures ranging from 253 K to 373 K.The calculation is performed using the Clausius-Clapeyron method as implemented in the pyGAPS Python library for adsorption science. The raw data is provided in the Adsorption Information File (AIF) format, a standard based on the Crystallographic Information File (CIF) format.Two distinct workflows are demonstrated, reflecting common data organization practices:Processing multiple, individual AIF files, where each file contains one isotherm for a specific temperature.Processing a single, consolidated AIF file that contains all isotherm data organized into separate data blocks.These examples serve as a practical guide for researchers looking to use AIFs and analysing experimental data using pyGAPS.