Kaolin is a common clay mineral which has been used in various scientific and industrial applications. The surface chemistry and inter molecular physics of the kaolin particle is quite complex and has been less studied. A very few studies at molecular level are available. Therefore, in this study, an effort is made to study the interaction between kaolin–kaolin surface using molecular dynamics (MD) simulations. The interaction between the plates has been analyzed under the fully saturated state for 200nS interaction time at NTP condition. The stability of the simulation has been assured by using three different statistical parameters, i.e., root mean squared deviation (RMSD), root mean squared fluctuation (RMSF), and radius of gyration (Rg). The simulation study reveals the various inter particle forces (bonded and non-bonded) between the kaolin–kaolin particle and the kaolin-water particle. Apart from the interactions the study reveals the density profile and diffusion coefficient of the water around the kaolin plate. The insights gained from these simulations have practical implementation in fields such as geotechnical engineering, geology, and environmental science.