Hi
I need to model sorption of a sorbate into the crystal structure. when I build a layered structure or amorphous cell, it is easy to implement sorption. In this case, sorbate molecule could place in the spaces between crystals. but it is impossible to penetrate a sorbate into the crystal structure (between atoms of a crystal) to react with atoms of guest material, even in the case of intentional defect in its structure by removing some atoms and molecules.
Is it possible?
Can anyone help me?

Thanks in advance