Software for visualization and simulation of porous materials and fluids
Date: Thursday January 20, 2022
This workshop/school focused on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA. RASPA is well known for force field-based molecular simulation of adsorption and diffusion in nanoporous materials (such as MOFs and zeolites), as well as studying thermodynamic and transport properties of complex fluids. The combination with the visualization software iRASPA enables obtaining direct molecular insight. In this 1-day workshop, besides lectures on the basics of MD/MC, we were also considering the practical side of simulations using iRASPA/RASPA: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. The workshop was online.
Organizers and lectures:
- Dr. David Dubbeldam
- Prof. Sofía Calero
- Prof. Randall Q. Snurr
- Dr. Juan José Gutierrez Sevillano
- Prof. Thijs J.H. Vlugt
Schedule Thursday 20 January 2022 (Online, all times are CET, Central European Time)
| Time | Lecturer | Content |
|---|---|---|
| 9.00-9.10 | Prof. Sofia Calero | Welcome and introduction. |
| 9.10-10.15 | Dr. David Dubbeldam | Visualization of porous structures using iRASPA. |
| 10.15-11.15 | Prof. Sofia Calero | Molecular simulations and force fields |
| 11.15-11.30 | Short break | |
| 11.30-12.30 | Prof. Thijs J.H. Vlugt | Monte Carlo simulation in different ensembles. |
| 12.30-12.45 | Morning session Q&A | Questions & answers session |
| 12.45-13.30 | Lunch break | |
| 13.30-14.30 | Prof. Randy Q. Snurr | Molecular Dynamics simulation |
| 14.30-15.30 | Dr. Juan José Gutierrez Sevillano | Adsorption in MOFs with RASPA |
| 15.30-16.00 | Afternoon session Q&A | Questions & answers session |
| 16.00-16.05 | Closure |