Melting Behaviour under Pressure of Kaolinite Clay: A Nanoscale Study

Abstract

In this study, the curves of variation of melting temperature as a function of pressure were determined for pressures up to 20 GPa using molecular dynamics (MD) calculations. The CLAYFF force field is used for the simulated PT curve of the clay kaolinite structure. For this purpose, we have adopted the Z-method to determine the melting point (Tm) and superheat limit temperature (TLS) for different densities in kaolinite clay. In addition, various quantities, such as the radial distribution function (RDF), the mean square displacement (MSD), and the diffusion coefficient were evaluated in order to ensure the solid behaviour at the superheat limit temperature and the liquid behaviour at the melting point for the equilibrated structure of kaolinite.