- Understanding advanced molecular simulation
- AiiDA tutorial
- Screening nanoporous materials
Understanding advanced molecular simulation
The following tutorial are part of the course Understanding advanced molecular simulation held at EPF Lausanne during the spring semester 2018.
The tutorial is meant to be run inside the Quantum Mobile virtual machine.
Screening nanoporous materials
Task: Screen a set of metal-organic frameworks (MOFs) for their performance in storing methane at room temperature by computing their deliverable capacities, i.e. the difference between the amount of methane stored in a fully loaded tank (at 65 bar) and an empty tank (at 5.8 bar) per volume.
Report: Write a short report (1 page) outlining your approach and identifying the five MOFs with the highest deliverable capacities. Include an export of your AiiDA database1.
Note: This exercise requires a basic knowledge of python. If you are not familiar with python, partner with someone who is.