Computational modeling of advanced materials: Applications to polymer metallization, pigment dispersion, and ceramics development

The computational modelling of electronic properties has been successfully applied to many molecular and solid state chemical systems. Modelling is an important phase in the research and development of advanced materials, and can allow for the rational design of novel materials. Applications to polymer metallization have been investigated for their uses in electronics packaging, magnetic media, and Xerox toners. Models were constructed to examine the molecular level interactions which drive the adhesion of transition metals to polymer substrates as well as the effects of metal oxidation on binding.;Modelling of the polymer dispersant-titania binder interface of paint systems was also performed in order to characterize the inter-component interactions in pigment dispersion. This study was directed at elucidating the roles of both polymer molecular states and binder surface coordination effects in adhesion. Alumina is a common contaminate of titania, therefore the effects of the presence of alumina were evaluated by contrasting the polymer-alumina interface with the polymer-titania interface.;Finally, applications to alumina/titania ceramic materials will be discussed. Recently, thin films of rutile TiO;The Extended Huckel method (EH), coupled with the Tight-binding formalism, was applied to each of these modelling studies. This technique, although semi-empirical in nature, allowed for electronic structure analyses of large-scale molecular and solid state systems, which are usually unapproachable by the more rigid ab initio methodologies. EH can treat multi-component chemical systems in terms of the fragment orbitals of each individual component; this feature facilitates the characterization of key inter-component orbital interactions. Finally, EH can be utilized to obtain crystal orbital overlap population (COOP) curves which evaluate internuclear orbital overlaps in terms of their bonding or anti-bonding character.