WISE Program Areas exempelklausuler

WISE Program Areas. The WISE program will address the most challenging scientific questions in materials science, as schematically illustrated in Fig. 2. Advanced materials science must necessarily rely on design combined with simulation/theory, synthesis, nano-structuring, processing, characterization and evaluation of properties. From a sustainability point of view, it is also highly relevant to assess the materials flows from reactants to waste, i.e. how process waste and energy needs can be minimized in the recycling of critical materials, how mining of materials can be achieved with minimal detrimental environmental impact, and how to identify greener routes from mineral to material. Many challenges of our society are coupled to the transformation, storage, and distribution of energy. Technologies with small environmental impact primarily operate by the conversion of sunlight and wind to electrical power. Electrification of transport demands advanced batteries and fuel cells based on non-fossil fuels, with the ability to efficiently store energy. Hydrogen and other energy carriers are likely to contribute more to society and industry in the future, which calls for materials for reliable conversion, transport, and storage of energy. For the reasons outlined above, four thematic areas are identified in WISE: i) conversion, storage and distribution of clean energy, ii) circular materials replacing rare, energy- demanding, and hazardous materials, iii) mitigation, cleaning and protection of the atmosphere, soil, and water and iv) discovery of materials for novel sustainable technologies and applications. These program areas, as detailed below, will be investigated according to the bar-chart in Fig. 2, with the goal of securing technologies that support our energy and materials demanding society in an environmentally friendly fashion. a) design and modelling: Theoretical methods that allow the design and modeling of new materials have matured and are used in all fields of materials science. This involves electronic structure methods based on density functional theory, molecular dynamics simulations and Monte Carlo techniques. Lately, this field also involves data-filtering methods of huge databases, where hundreds of thousands of compounds listed (for instance in the Inorganic Crystal Structure Database – ICSD and Cambridge Structural Database - CSD) and screening tools are designed to extract materials with specific properties. High throughput electronic structure calculatio...