A Theoretical Study on Interactions between Silica Nanostructures and Biomolecules
DescriptionSilica nanostructures have received considerable attention in recent years because of their promising and potential applications in photonics/optics, bio-detection, drug-delivery, microelectronics, and catalysis. To promote these applications, the intrinsic mechanisms behind the related processes must be well understood. To fill this deficiency, the researchers propose a theoretical study using various levels of theories including first-principles theory and density-functional tight-binding theory combined with molecular dynamics and chemical kinetic simulations. They will study the structure-property relationship of silica-based nanostructures including those involving Au domains at atomic and molecular levels, and provide insight into the intrinsic mechanism of the interaction between silica matrix and biomolecules. The emphases will be their chemical reactivities, adsorption sites, bond strengths, potential energy profiles, reaction paths, possible reaction products, reaction rates, electronic and optical properties, and dependence on temperature. The study is expected to be useful for future rational designs and potential applications of silica-based nanomaterials.
|Effective start/end date||1/04/07 → 4/02/09|