New model of ethylene glycol intercalate in smectites for XRD modelling

Using the new model it is possible to receive slightly better or similar matching between experimental and theoretical X-ray diffractograms, comparing to the former models. The new model shows limitations due to the fact that electronic distributions of water and EG molecules in the interlayer space are quite similar. Therefore, EG and water molecules in the interlayer space were not treated fully separately during the minimalization procedure.