TOKARSKÝ Jonáš VSB - Technical University of Ostrava

Molecular Modeling Study of Clay-based Nanocomposite Fillers

Co-authors MATĚJKA Vlastimil

Polyamide 1010 belongs to the family of thermoplastic polyamides prepared by an interaction of diamine with dicarboxylic acid. Due to its strength, elasticity and toughness, polyamide 1010 is used in many practical applications such as transporting pipes, tires, mechanical parts or military equipment. Properties of polyamide 1010 can be further enhanced by addition of appropriate fillers. Present work, focused on molecular modeling of clay-based nanocomposites, is a part of large project devoted to the study of clay-based nano-fillers. Kaolinite and montmorillonite particles decorated with TiO2 and ZnO nanoparticles are studied at atomistic level using molecular mechanics approach in Materials Studio modeling environment. Empirical force field was used for parametrization of all atoms. TiO2 and ZnO nanoparticles have been prepared having various crystallographic orientations of planes adjacent to the basal surfaces of kaolinite and montmorillonite. Mutual nanoparticle-clay interaction energy was calculated and used for a comparison of models of both fillers. Layered silicates can be also used in an exfoliated form. Exfoliation was achieved by an intercalation of urea molecules into the interlayer space of kaolinite and montmorillonite. In this part of study, molecular modeling was used as an auxiliary tool and models containing various amount of water and urea molecules in the interlayer space of kaolinite and montmorillonite were prepared. Comparison of data from simulated diffraction analysis of optimized models with experimental data obtained from X-ray powder diffraction analysis of real samples helped to describe the situation in the interlayer space after the intercalation process. Acknowledgements This work was supported by the Ministry of Education, Youth and Sports of Czech Republic project (LH12184) and by the European Regional Development Fund in the IT4Innovations Centre of Excellence project (CZ.1.05/1.1.00/02.0070).