Hello!
Is it possible to simulate N2 physisorption on mesoporous materials in Materials Studio? I would like to start with easy materials e.g. MCM-41 to observe capillary condensation at a certain pressure. I already have a suitable structure. I just need the correct settings for the adsorption-desorption simulation.
This should be an easy example for me to understand the method and to simulate more complex systems later on.
What pressure range should I use? The program asks for fugacity and not for relative pressure.
Many thanks in advance.
It is possible. You should use the Sorption module of Materials Studio.
Did you try 'googleing'? For example, a search of "materials studio adsorption tutorial" gives you more than 600 pages of a nice tutorial:
https://www.researchgate.net/file.PostFileLoader.html?id=58a9a146cbd5c20a41756b8b&assetKey=AS%3A463472560480257%401487511878102
There is a step-by-step tutorial for adsorption from the page 605 (Predicting the loading of CH4 in zeolite MFI with Sorption )
Try assuming ideal gas behavior at the beginning. Then, you need to calculate the fugacity for your pressures. Perhaps with a µVT simulation? Some basic thermodynamics will help.
