| Popis: |
Interfacial phenomena and the associated kinetic, thermodynamic and structural properties are relevant in a variety of applications spanning energy, sustainability and medicine. Catalytic materials for alternate energy sources are critically dependent upon nanoscale surface morphologies to control reactant adsorption. Similarly, heavy metal removal by pH responsive branched polymers relies on the chelating properties of the adsorbant. Finally, asymmetric functionalization of nanoparticles can be used to create nanomaterials via self-assembly for use in multi-functional drug delivery platforms. Although experimental investigations have successfully characterized materials with functionalized surfaces, the interfacial phenomena are poorly understood at the molecular level. Thus, efforts in computational modeling are used to explain surface mechanisms. However, all-atom simulations are computationally expensive, and are limited to capturing short spatiotemporal scales. This dissertation proposes new multiscale modeling tools and methodologies for designing functionalized surfaces for controlling interfacial phenomenon. Through implicit solvent force fields and coarse-graining schemes, simulations using models of functionalized surfaces are able to resolve longer length and time scales. Investigations of interfacial phenomena include water adsorption on titanium dioxide, lead ion capture by anchored polyamidoamine dendrons, and aggregation of polymer-grafted cowpea mosaic virus capsids, via the use of the molecular dynamics simulation technique. The new models are validated by comparisons with experiments and other computational studies, and are used to provide fundamental insight via characterization of the system properties. |
