What are the structural characteristics of ultrastable metallic glasses? The recently discovered ultrastable state of metallic glasses (MGs) exhibits a variety of thermodynamic stability levels in combination with an enhanced kinetic stability. As a hypothesis, observed levels of excess enthalpy originate from faster relaxation contributions that are locally embedded in an otherwise stable structure. Such features remind strongly of novel MG-states of structurally heterogeneous glasses that were recently reported by experiments on conventional MGs and molecular dynamics simulations. The aim of the PathAge project is to test the hypothesis in terms of the ultrastable MG’s relation to these novel structural states. This builds on quantifying the evolution of the ultrastable state in response to thermal stimulus by tracing the structural transformation towards the supercooled liquid or eventual crystallization. Three possible mechanistic routes will be considered: First, a front-initiated process as observed for ultrastable molecular glasses. Second, a homogeneous structural evolution triggered by fast relaxation contributions. Third, a transformation involving an underlying phase transition of a heterogeneous glass state. In order to distinguish between the proposed transformation scenarios, the following novel experimental approaches will be used in addition to traditional methods: The so-called single-parameter-ageing formalism known from the field of molecular glasses, which will allow for predicting and testing the homogeneous ageing scenario. Surface sensitive methods that probe nanoscale heterogeneities revealing the formation of structurally heterogeneous glassy states. Spatially resolved electron diffraction combined with atomistic simulations to identify preferred local structural motifs. In concert, these approaches will significantly enhance the understanding of the unique ultrastable MG-state, thereby unlocking potential for novel applications of MGs.

A major challenge for the green transition is our inability to rationally design inorganic materials with tailor-made properties. This project will tackle this inability by transforming our understanding of chemical bonding in inorganic materials. Understandable rules based on chemical bonds have greatly advanced chemistry but are missing for most material properties, severely limiting the rational design of materials. Until recently, quantum chemical bonding analysis of inorganic materials has only been carried out on a small scale, making it impossible to derive such rules using machine learning. In addition, quantum chemical bonding analysis primarily focuses on two-center bonds. However, multicenter bonds play a critical role in material properties: For example, multicenter bonds have been held responsible for the superhardness of boron-containing compounds and the unusual properties of phase-change materials. By significantly going beyond my recent results on two-center bonds predicting materials properties with simple machine-learning models, I propose to overcome these challenges. The overarching objective of MultiBonds is to derive understandable and universal rules based on chemical bonds for inorganic materials properties through large-scale quantum-chemical bonding analysis considering multicenter bonds. We will 1) develop and apply innovative automated quantum-chemical methods to compute, for the first time, multicenter bonding indicators on a large scale. The generated database will then be used for 2) developing novel predictive deep-learning models and 3) intuitive human-understandable rules for materials properties. As initial applications, we will focus on phase-change materials with low thermal conductivities, magnetic and hard materials, since their properties are known to be governed by multicenter bonds, and they have critical applications (e.g., as thermoelectrics and in the green transition of vehicles).

Genetically identical cells observed as a population can be significantly heterogeneous when studied individually, and this heterogeneity can change the behavior of entire cell populations. In particular, some trace elements play important roles in cell processes. Classical analytical methods to measure (trace) elemental composition in cells (naturally present or taken up by them, e.g. nanoparticles) provide information only about the average of the cell population thus disregarding important cell-to-cell variances. In this context, single-cell inductively coupled plasma-mass spectrometry has been gaining special attention to evaluate elements and nanoparticles as well as multiparameters in single cells. However, our currently available information and quantitative data on multielemental composition and uptake of toxic elemental species and metal oxide nanoparticles in single cells are still scarce. NanoMuSiC project will develop new sensitive and accurate analytical methods based on the coupling between a microdroplet generator to the state-of-the-art inductively coupled plasma-time of flight-mass spectrometry for multielement quantification and for evaluating the uptake of elemental species and metal-based nanoparticles in single cells. These methods will be applied to proof-of-concept ecotoxicological applications employing diatoms (single cells) and environmentally relevant elemental species and nanoparticles. Through these developed methodologies and results, the NanoMuSiC project will provide new insights on cellular elemental composition and elemental species-cell and nanoparticle-cell interactions. Besides, they will support further investigations of effects and potential risks of elemental species and nanoparticles to the environment and human health, two relevant issues within EU Commission priorities for 2019-24, e.g. European Green Deal strategy to protect the environment and human health by cutting pollution.

The main goal of the iNano project is the development of a new synthesis approach for Indium phosphide (InP)-based semiconductor nanocrystals (NCs), which will be used to record and stimulate neuron activity in dorsal root ganglion (DRG) neuron cells. Although Cd-based NCs are well studied, their application in commercial products is hampered by the presence of the toxic heavy metal ion cadmium. Due to similar optical properties InP NCs are a promising alternative but still facing three major challenges in their synthesis: i) polydispersity, ii) NCs with PL in the NIR region and iii) synthesis of multidimensional NCs. In the iNano project a new synthesis protocol will be established based on a seeded-growth method, which will allow the preparation of monodisperse isotropic and for the first time also of anisotropic InP based NCs. This will be possible by the use of heteroelement seeds (zinc chalcogenides), whose structures govern the InP growth kinetics and shape. The dependency of the PL on the thickness of the InP layer will allow to push the PL to the NIR. By in depth photophysical characterization on the ensemble and single-particle level and also regarding their non-linear properties, unique insights will be gained leading to a better understanding of the optoelectronic transitions and the influence of the shape on the optical properties. iNano will shed a first light into the versatility of the InP NCs for neuroscience, investigating their performance under one-photon and multiphoton excitation to record and stimulate neuron activity. Due to the higher voltage sensitivity, better chemical stability, and negligible photobleaching effects, these nanomaterials are more attractive than up to know used tools for the measurement of the electric field generated by an action potential. The lower toxicity of the InP NCs will making the here developed protocols of high interest to neuroscientist and for the Eu initiative "Human Brain Project".

WHO estimates that 2 billion people worldwide consume drinking water that has been contaminated with faeces, yet scientific testing for faecal contamination in water currently takes at least 10 to 24 h, as per UNICEF reports. Thus, there is an urgent need for methods that allow to unequivocally test drinking water quality on site, therefore significantly contributing to the United Nations’ Sustainable Development Goals, in particular to SDG 6 (access to clean water and sanitation). However, currently, no rapid, portable, sensitive and cost-effective method or device for the detection of faecal pigments outside of a lab is available. The proposed sustainable method to be developed in RIFF represents a shift from a faecal indicator bacteria (FIB) to a faecal indicator pigment (FIP) paradigm in faecal contaminant detection technology. This interdisciplinary project will demonstrate (1) a rapid and cost-effective sensory device for the real-time analysis of FIPs having as (2) a key element, a specifically tailored hybrid filter membrane for selective and sensitive FIP enrichment and detection (10 pg/L to 1 µg/L). Besides membrane tailoring for selective FIP capture, interfacial chemistry and assay integration will enhance the detection performance of a final device. The proposed method eliminates the need for solution-based FIP analysis, thus mitigating the technical issues associated with real-time water quality testing as well as bringing user-friendliness and operational stability. Hence RIFF will have a significant societal impact towards providing novel solutions for health challenges associated with drinking water contamination. The successful completion of the project will give me the opportunity to acquire multidisplinary skills in the field of sensor material development, device construction and rapid testing, which is necessary for establishing my future research career as an independent researcher in the field of water research & water quality monitoring.