Author Topic: MC of NH3 onto acidic sites of zeolites  (Read 11 times)


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MC of NH3 onto acidic sites of zeolites
« on: June 25, 2020, 06:13:00 PM »
Dear Raspa community

I´m a very new user of RASPA, I´ve been playing around with RASPA´s examples which were quite helpful to have a rough idea of the software. Unfortunately, I think they do not cover what I´m looking for. I´m interested in studying the interaction of NH3 and pyridine with zeolite Bronsted acid sites. For that, I´ve prepared a zeolites structure containing Al atoms and a neighbour H atom (acid site) using ASE. I wonder how I can use this my framework for a MC calculation. The same goes for pyridine, how can I define a molecule to be adsorbed.
I want to look for the conformations with a lower energy of ammonia and pyridine interacting with this site, do you suggest any specific input keywords to make these calculations?