Molecular Dynamics Simulation Of Montmorillonite And Kaolinite

This thesis contains two parts. The first part is the molecular dynamics simulation of Magnesium-Montmorillonite hydrates. The second part investingates the intercalation of DMSO in kaolinite with molecular dynamics simulation.Montmorillonite and kaolinite are layered silicate materials. Polymer/Layered Silicate (PLS) is one of important nanocomposites. It has become the emphases of polymer basic research and application. Montmorillonite and kaolinite are often used to prepare PLS nanocomposite. In order to obtain PLS materials, we must intercalate some suitable organics into interlayer space of them and make them have a bigger basic distance, which will make polymer molecules intercalate into interlayer space easily and come into being nanocomposites. Therefore, it is necessary to research the structure and dynamicsproperties of interlayer of montmorillonite and kaolinite from molecular level.We have done three basic systems, such as water magnesium Montmorillonite system, DMSO kaolinite system and water DMSO kaolinite system with molecular dynamics simulation, because our group has not some research foundation about this topic.Molecular dynamics simulation of water, magnesium and Montmorillonite system was performed at T=300K in order to elucidate the structure and dynamics properties of interlayer water molecules and magnesium ions. We also had discussed the relation of temperature and self-diffusion coefficients of interlayer water in Montmorillonite. The simulation results show that the confined magnesium cations form one layer, however, the water molecules are divided into two layers in the Montmorillonite and the water molecules at different distribution sites are in dynamics equilibrium. The self-diffusion coefficient of water in the X-Y direction increases with the increase of temperature. When the temperature reaches above 600K, similar to the supercritical water, the hydrogen bonds between the interlayer water molecules are broken up, and diffusion coefficient reaches a maximum.Molecular dynamics simulation of DMSO and kaolinite system was performed at T=300K in order to elucidate the relation between quantity of DMSO molecule and basal distance of system. The results indicate that...