Simple Adsorption Workflow Description

This workflow measures adsorption properties in porous media.

Workflow diagram.

It enables quick GCMC (Grand Canonical Monte Carlo) calculations to obtain the adsorbed quantity of a gas as a function of parameters like temperature or gas pressure. A post-processing step allows for the generation of adsorption isotherms. It also calculates porosity properties, such as the specific surface area of a porous material.

This workflow uses two main codes widely employed in the field:

• RASPA for adsorption calculations
• Zeo++ for porosity properties

The goal of the workflow is to make these calculations accessible to non-experts in molecular simulation. On one hand, the code is fully containerized, making it easy to install—just install Apptainer and load the .sif image. On the other hand, it enables the creation of a reproducible and easily updatable database.

Four actions are possible:

• input: create an input file using the integrated user interface
• run: launch the simulations
• merge: combine the results of multiple independent experiments into a single database
• plot: plot adsorption isotherms using the integrated user interface

The available materials are sourced from the CoRE MOF 2019 database, a structural database of MOFs (Metal-Organic Frameworks). However, advanced users can use structures in CIF format, provided they undergo a curation step.