Picture by Sebastian Caro Ortiz
We announce RUPTURA, soon to be released. It will be a free and open-source software package for (i) the simulation of breakthrough curves, (ii) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST) and segregated-IAST, and (iii) fitting of isotherm models on computed or measured adsorption isotherm data. Breakthrough plots and movies of the column properties are automatically generated.
RASPA3 is in progress. It will be available mid 2023. Redesigned and reimplemented from the ground up in C++20/23, it will contains many code and speed improvements. Preliminary test shows a five-fold increase in speed for adsorption isotherms of small molecules in rigid nanoporous materials. The input file formats are kept similar to RASPA2, but output files have been significantly improved. On launch, it will be freely available from GitHub.
A group of authors including researchers and alumni from the Van ‘t Hoff Institute for Molecular Sciences (HIMS) have just completed a four-volume reference work covering the fundamentals and key applications of porous materials. This “Handbook of Porous Materials” will be published in November by World Scientific Publishers in a digital and a print edition.
Announcement: One-day online iRASPA/RASPA workshop on Friday February 3, 2023. Times: 9h00 – 17h30 CET (Central European Time). This workshop/school focuses on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using (i)RASPA and RUPTURA for breakthrough computations.
Announcement: One-day online iRASPA/RASPA workshop on Thursday January 20, 2022. Times: 9h00 – 16h45 CET (Central European Time).
This workshop/school focuses on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA.
A half-day, online workshop on introduction to molecular simulation and visualization using the force-field based molecular simulation code RASPA. 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 demo the practical side of simulations using iRASPA/RASPA.
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