AIM: A User-friendly GUI Workflow program for Isotherm Fitting, Mixture Prediction, Isosteric Heat of Adsorption Estimation, and Breakthrough Simulation

Abstract

Adsorption breakthrough modeling often requires complex software environments and scripting, limiting accessibility for many practitioners. We present AIM, a MATLAB-based graphical user interface (GUI) application that streamlines fixed-bed adsorption modeling and analysis through an integrated workflow, which includes isotherm fitting, estimation of the enthalpy of adsorption, prediction of mixture behavior, and multicomponent breakthrough simulations. AIM supports 13 isotherm models for isotherm fitting and includes the implementation of Ideal Adsorbed Solution Theory (IAST) (FastIAS) and extended Langmuir models for predicting mixture isotherms. Moreover, the isotherm models can be used to run non-isothermal breakthrough simulations along with isosteric enthalpies of adsorption from the Clausius-Clapeyron and Virial equations. Users can export detailed column and outlet profiles (e.g., composition, temperature) in multiple formats, enhancing reproducibility and data sharing among practitioners. We compared the breakthrough simulation results from the AIM workflow and compared that with the experimental data in the literature for a ternary gas mixture (CO2/H2/N2) and found excellent agreement for outlet compositions and temperature profiles.