Design of Nanocomposite Materials Using Molecular Modeling

Abstract

This work is focused on the molecular modeling in design of nanoparticle/clay and nanoparticle/SiO2 nanocomposites. These nanocomposites are (a) Ag/kaolinite and Ag/montmorillonite antibacterial nanocomposites, (b) CdS/vermiculite semiconductive nanocomposite (usable in optoelectronical devices) and (c) photoactive nanocomposites TiO2/kaolinite and TiO2/SiO2 (usable for the photodegradation of organic pollutants). The main aim of this work is to predict the structure and stability of nanocomposites in order to help in the technology optimization. In this work the development of the modeling strategy including building and parametrization of initial models is decribed in detail. Also the structural and energetical characterizations of modeled nanocomposites is presented. Last chapter of this work is devoted to the simple method for the estimation of the most suitable mutual crystallographic orientations of TiO2 nanoparticles anchored on SiO2 substrate.