Software for visualization and simulation of porous materials and fluids

Date: Friday February 3, 2023

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 will be online. Due to privacy reasons, there will be no video recordings. Registration is free but compulsory. Certificates of attendance will be made available after the workshop.

We are also planning offline workshops in 2023 (November, Abu Dhabi) and 2024 (September, The Netherlands). Further information will follow soon. 

Organizers and lectures:

  • Dr. David Dubbeldam
  • Prof. Sofía Calero
  • Prof. Randall Q. Snurr
  • Dr. Juan José Gutierrez Sevillano
  • Shrinjay Sharma
  • Prof. Thijs J.H. Vlugt

Preliminary Schedule Friday 3 February 2023 (Online, all times are CET, Central European Time)

9.00-9.10Prof. Sofia Calero Welcome and introduction.
9.10-10.30Dr. David DubbeldamVisualization of porous structures using iRASPA.
10.30-10.45Short break
10.45-11.45Prof. Sofia CaleroMolecular simulations and force fields
11.45-12.45Prof. Thijs J.H. VlugtMonte Carlo simulation in different ensembles.
12.45-13.30Lunch break
13.30-14.30Dr. Juan José Gutierrez SevillanoAdsorption in MOFs with RASPA
14.30-15.30Prof. Randy Q. SnurrMolecular Dynamics simulation
15.30-15.45Short break
15.45-15.50Dr. David DubbeldamRASPA-3 (plans, timeline)
15.50-16.30Shrinjay SharmaComputation of Breakthrough curves with RUPTURA 1.0
16.30-17.15Q&AQuestions & answers session
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