Thanks for your help. Unfortunately Materials studio does not contain MOFs in its library.

hi

Mohammadreza Ghazvini

You can draw the MOF structure inside the chemdraw and then add to software.

thanks

you can directly search in CCDC library for .cif files and if required modify the central metal based on experimental results in MS-studio

< https://www.ccdc.cam.ac.uk/ >, the CCDC library has designated identity numbers , the attached file gives identity numbers of famous MOFs

Dear Mohammadreza Ghazvini ,

As previously mentioned I'd suggest starting with a prebuilt CIF structure for your test MOF model, this will make it easier for your to get something to work with. If that is not an option then I'd suggest you synthesize the MOF, perform High Resolution XRD or better even single crystal XRD and resolve the structure to obtain a CIF file of your material. With the structure file in hand you can then import it into Materials Studio and run your sorption modelling.

I would however warn you to the fact that Materials Studio models Isotherms with Force Fields (FF) which require that you select the correct FF and that a good FF for your study system actually exists.

If you're looking into sorption modelling for MOFs it might be worthwhile to look into the RASPA package. It also uses FF but is much more comprehensive than Materials Studio and is open source.

Dear Mr Asadi

Thanks. Can you add more details???

I would recommend doing a single crystal XRD, to know the atoms' positions.

Also, you can do an NMR analysis (read this article it will help you Article Solid-state NMR spectroscopy: An advancing tool to analyse s...

then make a theoretical XRD by using the REFLEX module for a powder diffraction XRD and compare it with the experimental XRD.