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)

TimeLecturerContent
9.00-9.10 Prof. Sofia Calero Welcome and introduction.
9.10-10.15Dr. David DubbeldamVisualization of porous structures using iRASPA.
10.15-11.15Prof. Sofia CaleroMolecular simulations and force fields
11.15-11.30Short break
11.30-12.30Prof. Thijs J.H. VlugtMonte Carlo simulation in different ensembles.
12.30-12.45Morning session Q&AQuestions & answers session
12.45-13.30Lunch break
13.30-14.30Prof. Randy Q. SnurrMolecular Dynamics simulation
14.30-15.30Dr. Juan José Gutierrez SevillanoAdsorption in MOFs with RASPA
15.30-16.00Afternoon session Q&AQuestions & answers session
16.00-16.05Closure
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