Program correctness is a central problem in computer science. Code inspection and testing can reveal many program bugs, but subtle errors need a rigorous analysis. A fully automated analysis is impossible: deciding whether a program terminates on a given input is undecidable. Thanks to unremitting developments in program verification and incredible advancements in satisfiability checking, program verification is nowadays supported by software tools in industrial practice. Meta and Amazon Web Services use program verification tools on a daily basis. In the advent of AI, probabilistic programming emerged as a popular paradigm combining programming with learning from (big) data. Since 2018, the UN uses such probabilistic programs to predict the location and classify seismological activities on the earth. Other application areas include security, planning in AI, cognitive science, and neural network training. Probabilistic programs are fundamentally different. Due to randomness, they sometimes terminate and sometimes not. Their outcome depends on coin flips. They may terminate with probability one, while having an infinite expected run time. Classical program verification techniques no longer apply. The ERC project FRAPPANT has resulted in proof calculi for probabilistic programs, equipped with powerful proof rules, and identified a relative complete syntax for quantitative properties. This has led to a prototypical deductive verifier for an “assembler” programming language. A software tool for which no equivalent exists. Successful analyses of intricate programs showed its potential. The proposed project aims to explore the commercial and innovative aspects of our deductive verifier. It takes the necessary innovative steps to enable a commercialisation by including invariant synthesis and program slicing and supporting the popular probabilistic programming language STAN. Its potential will be investigated engaging potential users, and a market analysis.

Chemical energy carriers will play an essential role for future energy systems, where harvesting and utilization of renewable energy occur not necessarily at the same time or place, hence long-time storage and long-range transport of energy are needed. For this, hydrogen-based energy carriers, such as hydrogen and ammonia, hold great promise. Their utilization by combustion-based energy conversion has many advantages, e.g., versatile use for heat and power, robust and flexible technologies, and its suitability for a continuous energy transition. However, combustion of both hydrogen and ammonia is very challenging. For technically relevant conditions, both form intrinsic, so-called thermo-diffusive instabilities (very different from the often-discussed thermo-acoustic instabilities), which can increase burn rates by a stunning factor of three to five! Without considering this, computational design is impossible. Yet, while linear theories exist, little is understood for the more relevant non-linear regime, and beyond some data and observations, virtually nothing is known about the interactions of intrinsic flame instabilities (IFI) with turbulence. Here, rigorous analysis of new data for neat H2 and NH3/H2-blends from simulations and experiments will lead to a quantitative understanding of the relevant aspects. From this, a novel modeling framework with uncertainty estimates will be developed. The key hypothesis then is that combustion processes of hydrogen-based fuels can be improved by targeted weakening or promotion of IFI, and that this kind of instability-controlled combustion can jointly improve efficiency, emissions, stability, and fuel flexibility in different combustion devices, such as spark-ignition engines, gas turbines, and industrial burners. Guided by the developed knowledge and tools, this intrinsic-flame-instability-controlled combustion concept will be demonstrated computationally and experimentally for two sample applications.

New structural materials with higher strength and temperature capabilities are the key enablers of sustain-able energy conversion and transport technology of the future. The question is: How do we find those central high-performers combining high strength and the essential deformability giving safety in application? It is the aim of FUNBLOCKS to provide the first systematic studies of plasticity mechanisms in the most fundamental building blocks of complex crystals. These will allow us to deduce the missing basic mechanisms and signatures of plasticity. FUNBLOCKS will take a new approach by studying the much simpler sub-units that form the multitude of more complex crystals with large unit cells amongst the intermetallics. This has three major implications: i) the reduction to fundamental units allows suffi-cient time to unravel the major deformation mechanisms to the atomic level, ii) the recurrent nature of the few fundamental building blocks will allow a transfer of this knowledge to a large number of complex phases and iii) together, this will enable data mining from the vast and largely unexplored phase space of intermetallics. The key aspect of FUNBLOCKS is therefore to close the existing gap in knowledge and allow us to find promising new phases by elucidating the fundamental relationships between crystal structure and plasticity beyond what we know in simple metals. To identify and quantify the intrinsic mechanical properties of each sub-unit, state-of-the-art micromechanical testing techniques will be used. Transfer of data and verification of the central hypothesis, that fundamental units govern plasticity in complex crystals, will be achieved via additional alloyed crystals forming ternary variants of the binary structures. Ultimately, FUNBLOCKS will answer fundamental questions in plasticity, most prominently the interplay of deformation and structure in complex crystals, and thereby support the development of new high performance materials.

Functionalized amines are high-value materials with numerous applications as therapeutic agents, agrochemicals and organic materials. The development of strategies for enabling the fast and divergent synthesis of these material can have a positive impact to our ability to discover, manufacture and evolve molecules of high-relevance to our society. In this proposal we present an innovative approach for the functionalization of homoallylic amines based on their coordination borane (BH3). This will provide access to novel boryl radical species that we will exploit in cyclization-functionalization cascade. This novel reactivity mode will convert the homoallylic amine into a cyclic borylated and functionalized building block that can be further diversified across the sp3 C–B bond by oxidation or Suzuki-Miyaura cross-coupling. Overall, this strategy will constitute a divergent platform for the diversification of high-value amines and also a novel retrosynthetic tactic for the preparation of high-value and structurally complex drug analogues. This research squarely fits within the expertise of the Leonori group in the generation and use of boryl radicals in synthesis and catalysis. The completion of such an innovative and ambitious project at RWTH Aachen University will be facilitated by generating, transferring, sharing and disseminating knowledge, and will enhance the Researcher future career following the training plan envisioned.

Cyclic amines are high-value molecules found in both natural products (alkaloids, proline…) and small-molecule therapeutics. The development of strategies for the selective and divergent functionalization of these derivatives can provide new opportunities for the discovery and evolution of materials of high relevance to our society. In general, cyclic amines are functionalised by introduction of new functionalities in place of C–H bonds. In this work we propose a fundamentally novel way to modify amines by means of radical deconstruction and tandem functionalization. This strategy will convert these cyclic materials into acyclic ones and further introduce additional substituents. The chemistry will involve amine activation by simple coordination with BH3. This will enable access to a boryl radical that can undergo e fast fragmentation followed by a radical functionalization process. Overall, this strategy will constitute a divergent platform for the diversification of high-value amines and also a novel retrosynthetic tactic for the preparation of acyclic derivatives. This research squarely fits within the expertise of the Leonori group in the generation and use of boryl radicals in synthesis and catalysis. The completion of such an innovative and ambitious project at RWTH Aachen University will be facilitated by generating, transferring, sharing and disseminating knowledge, and will enhance the Researcher future career following the training plan envisioned.