Software for visualization and simulation of porous materials and fluids

Date: Monday January 11, 2021

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 1⁄2 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.

Schedule 11 January 2021

13.00-13.15 Prof. Sofia Calero Welcome and introduction.
13.15-14.00Dr. David DubbeldamVisualization of porous structures using iRASPA.
14.00-14.30Prof. Sofia CaleroIntroduction to molecular simulation and force fields.
14.30-14.45Short break
14.45-15.15Prof. Thijs J.H. VlugtMonte Carlo simulation in different ensembles.
15.15-15.45Prof. Randy Q. SnurrMolecular Dynamics simulation
15.45-16.15Dr. Juan José Gutierrez SevillanoComputing adsorption isotherms in MOFs with RASPA.
16.15-16.30Short break
16.30-17.30All lecturersQuestions & answers session
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