Software for visualization and simulation of porous materials and fluids

iRASPA/RASPA online workshop

Thursday January 20, 2022 from 9:00 AM to 4:45 PM

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)

Time Lecturer Content
9.00-9.10 Prof. Sofia Calero Welcome and introduction.
9.10-10.30 Dr. David Dubbeldam Visualization of porous structures using iRASPA.
10.30-10.45 Short break  
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.
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
15.30-15.45 Short break
16.45-16.30 All lecturers Questions & answers session
16.30-16.45 Closure
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Materials Simulation & Modelling

We use simulation to design multifunctional materials and optimize processes related to renewables and energy efficiency