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

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

Metal-organic frameworks for methane storage applications

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.

Analyzing the database

• 1. Getting set up
• 2. Browsing the provenance graph
• 3. The verdi command line
• 4. The AiiDA python interface
• 5. Querying the AiiDA database
• 6. Selecting candidate materials

Computing properties of candidate materials

• 1. Setting up remote computers and codes
• 2. Compute methane loading
• 3. Screening
• 4. Upload your results

Theoretical background

• 1. Origin of the MOF database
• 2. Geometric properties
• 3. Multiply the unit cell
• 4. Settings for Raspa
• 5. Extra challenge: MOFs for CO2 capture