Prof. Hendrik Heinz "Design of Biomaterials and Nanomaterials by Simulation and Experiment: Molecular Recognition, Assembly, and Applications"
Department of Chemical and Biological Engineering, University of Colorado-Boulder, Boulder, CO 80309, USA
What |
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When |
Dec 19, 2018 from 02:15 PM to 03:00 PM |
Where | Seminarraum A, FMF, Stefan-Meier-Str. 21, Freiburg |
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The development of functional materials continues to involve extensive trial-and-error studies while rational understanding and design using modeling and simulation play an increasing role thanks to more accurate models and affordable computing resources. This talk describes simulation techniques and capabilities at the 1 to 1000 nanometer scale related to the Interface force field (IFF) to understand recognition and assembly of metal, oxide, and biomineral nanostructures for various applications. We will discuss different mineral surfaces and interactions with organic compounds, implications on nanocrystal growth and morphology, as well as rules of molecular recognition and self-assembly derived from simulations. Specific adsorption and assembly of peptides and macromolecules on metallic and oxide/hydroxide nanostructures will be described according to measurements and simulations, including predictions in chemical accuracy and guidance in designing new commercial products. Applications to low dimensional materials, catalysts, hydrogels, and therapeutics will be discussed. The realistic representation of polar chemical bonding, specific surface chemistry, and electrolyte composition using IFF also supports accurate reactive simulations up to the large nanometer scale with heuristic inputs from quantum mechanics and experiment.
invited by Prof. Tanja Schilling