KSmith Water on/in material surface
Hi,
I am studying the structure of an LDH phase which expands in the c-direction upon intercalation of water. The structure of the material is in the form of a cif file but with no water position since it is based on XRD work. I wish to use Materials studio in order to create a structure with water in the interlayer space but I have no clue from where to start, could you please advice.
Best wishes,
K
I am studying the structure of an LDH phase which expands in the c-direction upon intercalation of water. The structure of the material is in the form of a cif file but with no water position since it is based on XRD work. I wish to use Materials studio in order to create a structure with water in the interlayer space but I have no clue from where to start, could you please advice.
Best wishes,
K
Materials Studio
I think the right starting point would be to generate low energy water insertions into your structure. The Sorption module does that efficiently.
Best,
Jason