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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 C1: Tunable Microwave and MIR Permittivity by Control of Water Distribution
    The nanoporous structures considered in BlueMat are orders of magnitude smaller than the wavelength of microwave and MIR radiation. Thus, we will utilize water-driven materials in the effective medium regime. In the microwave range, bulk water has a high permittivity of 80, attributed to the reorientation of water dipoles. The permittivity is expected to become anisotropic at interfaces, with the component orthogonal to the interface reducing to 2. Utilizing samples with anisotropic porosity, e.g., porous silica and alumina, we envisage for the first time experimentally clarifying this water anisotropy. In the MIR range, the permittivity of bulk water reduces to 2, but water is characterized by significant absorption with an attenuation length in the order of 10 ?m. We intend to employ polyolefin aerogels, which have intrinsically high transmittance in the MIR range, and add optical tunability via reversible adsorption of water on the surface of the aerogel. The key scientific questions are: How can we control the complex permittivity of water and its anisotropy by nanoconfinement? How can we utilize water and its confinement to tune the effective permittivity of nanostructured media? How can we utilize these effects to switch microwaves and thermal radiation?
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    SFB 1313 - Teilprojekt C01: A multi-scale investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour
    We investigate the flow structure and the porosity-permeability relationship of porous media that undergo morphology modifications due to evaporation or microbially induced calcite precipitation, as well as wettability modifications of the solid-fluid interface due to fluid pH, composition, or salt concentration changes. We develop simulation methods based on coupled multi-phase and multi-component Lattice-Boltzmann and molecular dynamics simulations, capable of reproducing these processes in detail on the pore scale, yielding results to be used to improve existing continuum models.
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