Molecular Modeling of Nanostructured Materials

Abstract

With the unceasing interest of the scientific and commercial spheres in nanostructured materials, the demands for their more comprehensive characterization are increasing. This is often difficult or downright impossible using only conventional non-destructive chemical and physical analytical methods. In such cases, the experimental analysis can be supplemented with a molecular modeling method, which allows simulating the behavior of materials at the molecular level and thus clarifying the interactions without or with the time factor. In this dissertation, molecular modeling based on force fields is used to study interactions (surface functionalization or adsorption) in nanostructured materials. Geometry optimization was used to investigate the interactions of molecules and nanoparticles with different types of surfaces and subsequent determination of interaction energies, and molecular dynamics was used to develop the structure over time. All calculations were performed in the Materials Studio modeling environment. The work is focused on two areas – the first one is polymer nanofibrous membranes functionalized with molecules or nanoparticles, the second one studied the adsorption of molecules on porous materials. Attention is paid to surfaces formed by different crystallographic planes, both defectless and defective. In this work, a new modeling strategy is also described and used, allowing to investigate adsorption on activated carbon using simplified models based on the graphitic structure with the possibility of creating cavities and pores with well-defined dimensions and shapes. Modeling results were always correlated with experiment. The dissertation is an annotated set of five publications supplemented by one study in progress.