This workshop/school focuses 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 will also consider 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 will be online.
Registration is free but compulsory.
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)
|9.00-9.10||Prof. Sofia Calero||Welcome and introduction.|
|9.10-10.30||Dr. David Dubbeldam||Visualization of porous structures using iRASPA.|
|10.45-11.45||Prof. Sofia Calero||Molecular simulations and force fields|
|11.45-12.45||Prof. Thijs J.H. Vlugt||Monte Carlo simulation in different ensembles.|
|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|
|16.45-16.30||All lecturers||Questions & answers session|