Seminar

The development of functional materials continues to rely on extensive trial-and-error studies. Accelerated understanding and design using modeling and simulation plays an increasing role, however, thanks to more accurate models and affordable computing resources. We will share simulation techniques and capabilities at the 1 to 1000 nanometer scale to understand recognition and assembly of metal, oxide, and biomineral nanostructures for various applications in chemical accuracy, including all-atom simulations and upscaling to microstructural properties using discrete element models. Example properties of different mineral surfaces and interactions with organic compounds, implications on nanocrystal growth and morphology, catalysis, as well as rules of molecular recognition and self-assembly will be described based on results from simulations in comparison with experimental measurements. We thereby describe also the capabilities of the Interface force field (IFF) and the IFF surface model database that enables simulations of compounds across the periodic table of the elements in near-chemical accuracy. IFF relies on an accurate representation of chemical bonding, specific surface chemistry, and electrolyte composition, enabling also reactive simulations and upscaling to coarse-grain and continuum models.