Simulation and experimental study of intercalation of urea in kaolinite

Experimental measurements and molecular simulations were used to describe the characteristics of the kaolinite/urea intercalation compound. The intercalation compound was synthesized by a mechanochemical method and examined by X-ray diffraction and thermogravimetry. Additionally, a series of NpT (constant particle number–pressure–temperature) simulations was performed to identify thermodynamically stable basal spacings. From the simulations the most probable molecular orientations were determined for single and double layered arrangements of urea molecules that develop between the layers of kaolinite.

Graphical abstractRepresentative simulation snapshots of the kaolinite/urea intercalate taken at the identified stable basal spacings.Figure optionsDownload full-size imageDownload as PowerPoint slide