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    EXC 3120 BlueMat - Cross Area Modeling
    The characteristic behavior of water-driven materials results to a large extent from complex and as yet often poorly understood interactions across different scales. To unravel the fundamental physics and chemistry of water-driven materials, (1) we will develop novel multiscale modeling methods bridging from the quantum to the device level; (2) machine learning (ML) will help to bridge between the scales and leverage the unique imaging data collected in the CA Imaging. Including physical knowledge into ML architectures will help accelerate the design of water-driven materials by identifying, for example, process-structure-property relationships in a fast and automated manner (physics-informed ML). To achieve these ambitious goals, we will rely on extensive (3) research software engineering, providing a whole ecosystem of cutting-edge open-source research software. Overall, we will create a unique multiscale and multi-purpose open-source software ecosystem for computer simulation and ML to understand, predict and optimize Blue Materials from the quantum level to the device level, laying the foundations to leverage cutting-edge imaging and AI to go from “nature-inspired materials” to materials and functionalities “beyond nature”
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    EXC 3120 BlueMat - Research Topic D4: Photo- and Electrocatalysis in Hierarchical Matter
    Nature often performs complex catalytic reactions in confined spaces and hierarchical structures with the use of enzymes and membranes. In RT D4, we will develop Blue Materials that emulate the confined, hierarchical environments of biological systems to achieve unprecedented levels of catalytic performance. By combining material synthesis, characterization, and catalytic testing, we will leverage multiscale structures for optimized catalysis. We will unravel the complex behavior of reactants, including water, in confined spaces and their interactions with nanostructured materials. The key questions are: How do properties of water in confined spaces affect water- and proton-dependent reactions? How does confined space affect the EDL, the reaction activity and selectivity, and the properties of catalytic materials, reactants, and products? And how can we harness these properties to achieve more selective and durable catalysts?
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    EXC 3120 BlueMat - Cross Area Imaging
    To unravel the unique physics and chemistry of water-driven materials, the CA Imaging aims to achieve groundbreaking innovations in three primary focus areas: (1) extreme temporal resolution imaging, (2) multiscale imaging spanning 10 orders of magnitude in length and 16 in time, and (3) correlative image analysis that integrates these diverse data sources to uncover the role and structural dynamics of water in multiscale structured matter with an unprecedented accuracy and comprehensiveness. To this end, BlueMat will leverage the unparalleled infrastructure at the EuXFEL and PETRA III at DESY in Hamburg, offering exceptional opportunities for correlative in-operando characterization. Extreme temporal resolution imaging will be realized by advancing MHz X-ray multi-projection imaging (MHz XMPI), stroboscopic pump-probe X-ray diffraction (XRD), and X-ray photon correlation spectroscopy (XPCS) at X-ray free electron lasers. This will enable the visualization of atomic interactions, molecular mobility, and flow dynamics down to femtosecond and picosecond timescales. Leveraging a uniquely comprehensive combination of methods, we will image water across a wide range of scales. For instance, we will observe macroscale mean flow using magnetic resonance (MR), ?m- to sub-?m-scale flow patterns via synchrotron radiation nano computed tomography (SRnCT), and detailed processes at the nm-scale using scanning and transmission electron microscopy (SEM/TEM). Finally, CA Imaging will pioneer computational and deep learning techniques to achieve a step change in throughput and resolution of characterization methods, enabling truly correlative image analysis. The qualitative and quantitative data collected in CA Imaging are crucial for model validation in CA Modeling and calibration in CA Exploitation & Experiencing. By making these unique methods available to all young researchers in the cluster, CA Imaging further contributes to the highly advanced education they will receive.
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    EXC 3120 BlueMat - Research Topic B2: Selective Electrosorption
    Reversible electrochemical processes offer promising options in water treatment for removing oxyanions, dissolved organic carbon, and partial desalination by ion adsorption. Sorbent effectiveness depends on pore size, volume, surface area, and charge. However, current electrode fabrication processes limit control over multiscale porosity and surface charge, reducing their effectiveness in selective ion removal. Additionally, these properties are static, limiting adaptivity to avoid clogging and the ability to switch between adsorption and desorption. This RT advances the field by tailoring multiscale porosity of material systems for utilization as selective ion adsorbents and membrane filters. Innovative control of adsorption and desorption via adjustable surface potentials and selective ion sorption will transform materials into reversible, selective electrosorption systems. This facilitates strategic ion removal with low energy consumption, like lithium from seawater, marking a significant leap in harvesting engineering-valuable elements. The key scientific questions are: How can we functionalize 3D structured materials with locally and reversibly tunable adsorption and desorption of water-dissolved ions? How can we study the ion structure (+ hydration shell) and the spatiotemporal ion concentration evolution under electric potential and external flow, as well as the coupling of both, in a multiscale porous medium? How can we use multiscale modeling for functional optimization of materials for fast ion adsorption and desorption and low electrode degeneration rates resulting either in selective removal (water treatment) or selective ion (element) harvesting?
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