Molekulární modelování nanočástic ZnS na povrchu kaolinitu

Abstract

The thesis is focused on characterization of nanocomposite structure based on kaolinite with zinc sulphide nanoparticles. Since large number of options in which location, distance or rotation the nanoparticle can be positioned on the kaolinite, combination of various approaches is needed to solve the problem. The molecular modeling was performed in the Materials Studio modeling environment. In particular, the interaction energies between the nanoparticles and the kaolinite surface in dependence on the type of surface, size, and location of the nanoparticles were studied. Furthermore, structure compatibility was determined using software tools in MatLab environment, and both approaches were compared. Moreover, results of these approaches were compared with HRTEM analysis of real sample of the nanocomposite. Results of the thesis can be helpful for deeper characterization of nanoparticle/phyllosilicate nanocomposites.