Related resources

Virtual Machine

Quantum Mobile 18.10.0RC1

python packages

aiida-core 0.12.2, aiidalab 19.01.2

codes

zeo++ 0.3, raspa 2.0.36

Metal-organic frameworks for methane storage applicationsΒΆ

This tutorial is part of the Understanding molecular simulation school held at the University of Amsterdam from January 7-18 2019.

In this tutorial, we will screen metal-organic frameworks (MOFs) for their possible application as methane adsorbents, allowing to store natural gas at increased density and lower storage pressure. We will use the AiiDA framework in order to automate the screening workflow and to record the full provenance of the calculations for reproducibility.

The tutorial is meant to be run inside the Quantum Mobile virtual machine, using a compute resource with zeo++ and RASPA2 installed.

Note

This tutorial requires a basic knowledge of python. If you are not familiar with python, we suggest you partner with someone who is.