Essentially every new commercial product, be they smart phones, solar cells, batteries, transport technology, artificial hips, etc., depends on improved or even novel materials. Computational materials science is increasingly influential as a method to identify such critical materials for both R&D. Enormous amounts of data, precious but heterogeneous and difficult to access or utilise, are already stored in repositories scattered across Europe. The NoMaD CoE will open new HPC opportunities by enabling access to this data and delivering powerful new tools to search, retrieve and manage it. NoMaD will foster sharing of all relevant data, building on the unique CECAM, Psi-k and ETSF communities, putting Europe ahead of materials science in other continents. Unprecedented, already initialised networking with researchers, with industry, with students and with other stakeholders will guarantee relevance and end-user value. NoMaD will become a crucial tool for atomistic simulations and multi-scale modelling in the physical, materials, and quantum-chemical sciences. This field is characterised by a healthy but heterogeneous eco-system of many different codes that are used at all HPC centers worldwide, with millions of CPU hours spent every day, some of them at petascale performance. NoMaD will integrate the leading codes and make their results comparable by converting (and compressing) existing inputs and outputs into a common format, thus making these valuable data accessible to academia and industry: NoMaD will develop “big-data analytics” for materials science. This will require novel algorithms, e.g., for statistical learning based on the created materials encyclopedia, offering complex searches and novel visualisations. These challenges exploit the essential resources of our HPC partners. Without the infrastructure and services provided by the NoMaD CoE, much of the information created with the above mentioned petascale (towards exascale) computations would be wasted.

The aim of this project is to develop and model an integrated modular system based on continuous-flow heterogeneous photo(electro)catalytic reactors to produce relevant chemicals such as ethylene in the chemical sector, precursor to "green plastics" and many other high-value chemicals using abundant resources such as water, carbon dioxide and light. We aim at delivering cost-efficient small-scale systems for intermittent operation to respond to the needs of rural, isolated territories, and distributed manufacturing. Novel multifunctional photo(electro)catalytic materials integrated into practical and scalable reactors are required in Europe to maintain the technological leadership in chemical manufacturing, while ensuring the deployment of sustainable processes which meet circular economy and green industry for a low-carbon future. FlowPhotoChem will use the expertise of the partners to design, model, construct and validate an integrated modular system with improved energy efficiency and negative CO2 emissions, since concentrated CO2 will be valorised to high-value chemicals. The integrated system will be studied from a life cycle analysis perspective to quantify such effects, and to include a techno-economic study to quantify the cost of the technology and compare with comparable renewable solutions for the production of the same/similar chemicals.

EUPHORIA will pave the way to establish MSOT (Multispectral Optoacoustic Tomography) technology for the non-invasive assessment of intestinal inflammation in patients. EUPHORIA will enable commercialization of the technology by finalizing technical improvements that will increase diagnostic outcome beyond what has been shown in a first feasibility study, will improve usability, prepare CE marking for the new device and validate clinical results in a large clinical study. Inflammatory bowel disease (IBD) is a chronic condition, posing significant burden to patients and health care systems. Patients suffer from a relapsing course of intestinal inflammation, and to date, there is no satisfying non-invasive diagnostic modality for monitoring disease activity. In a recent clinical study conducted by University Hospital Erlangen, MSOT, a technology developed by iThera Medical (ITM), has proven to be superior in diagnostic performance to other procedures. Imasonic (IMA) and RayFos (RFO) are ideally positioned to drive the technical improvement steps: Imasonic, an expert in ultrasound transducer manufacturing, will develop an ultrasound detector with higher signal-to-noise ratio to enable better sensitivity and detection at depth. RayFos specializes on real-time sensing and image inversion, processing and rendering and has significant experience in optoacoustic tomography algorithms and implementation. iThera Medical will lead the incorporation into the device, CE marking and commercialization. The University Hospital Erlangen is an excellence center in IBD and will drive the clinical validation. Pintail has extensive project management, dissemination and commercialization expertise.