Despite significant advancement in other characteristic requirements of rechargeable lithium-ion batteries (LIBs), safety threats to the rechargeable LIBs still persist. Main challenge of the safety concerns related to LIBs is heat accumulation during thermal runaway inside the cells, which is difficult to be eliminated due to poor thermal management associated with current technologies. In this context, the overarching aim of this ambitious yet achievable project (SMARTBATT) is to develop a thermoreversible liquid-solid transition (TLST) electrolyte integrated with inherent flame-retardancy for LIBs. The new idea of SMARTBATT is to design and synthesis flame-retardant thermoreversible liquid-solid transition electrolytes via the principals of the chemical Michael addition reaction (to incorporate flame retardant into electrolytes) and chemical Diels-Alder addition reaction (to produce liquid-solid transition in the electrolytes). In details, TLST will be comprised of Li-salt dissolved in a mixture of two organic solvents-vinylene carbonate and 2,5-dimethylfuran; as internal temperature of LIBs increases, both organic solvents will undergo a Diels-Alder addition reaction to form a supramolecular crosslinked network, as a result there will be a significant diminution in Li+ ion conductivity, led LIBs to non-operational mode. Moreover, TLST functionalized with 9,10-Dihydro-9-oxa-10-phosphaphenanthrene-10-oxide (DOPO) will offer excellent flame-retardancy to the electrolytes as fire hazard of LIBs appears. SMARTBATT is multidisciplinary and requires complementary expertise from the host (Polymer Chemistry and Physics, Fire Retardant Materials) and the researcher (Electrochemistry, Battery), is contributing to the new generation of LIBs, following the priorities of the Europe 2020 Strategy regarding reaching a Smart, Sustainable and inclusive growth and European BATTERY 2030+, and aligned with some specific priorities of Cluster 5 Framework Programme Horizon Europe.

Al-Cu alloys have a wide range of engineering applications due to their low density and high strength provide by a fine dispersion of nm-sized precipitates. The optimization of the mechanical properties of these alloys has been traditionally carried out through costly experimental “trial-and-error” approaches. In this project, a novel methodology is presented to determine the precipitate structure resulting from high temperature ageing and the resulting strength of the alloys from first principles calculations. The strategy is based in two main pillars. The first one is the determination of the Al-rich part of the Al-Cu phase diagram by means the construction of effective cluster expansion Hamiltonians that can extrapolate first-principles calculations in combination with statistical mechanics approaches based on Monte Carlo simulations to include the entropic contributions, enabling parameter-free predictions of the phase diagram. The second one is the combination of this information with phase field modeling to predict the homogeneous and heterogeneous nucleation and growth of precipitates during high temperature ageing and with molecular dynamics and dislocation dynamics simulations to predict the strengthening provided by the precipitates. The approach developed in this proposal will improve the predictive power of Integrated Computational Materials Engineering in Al-Cu alloys. The applicant will transfer her expertise and international connection in the field of multiscale modelling to the host institute. She will work with researchers of the host institution to prompt new areas of research that can attract new funding and receive regular training on transferable skills. All these activities will enlarge her portfolio of skills and will ensure further development of her career.

Yarns are a natural architecture to assemble small building blocks into macroscopic objects and are thus woven in our history, from fabrics of natural fibres in ancient times to fibres of synthetic polymers developed in the 20th century for lightweight applications. Humankind’s new building blocks are nanomaterials, with superlative properties in all areas (optoelectronic, catalytic, transport, structural) relevant for global challenges related to energy use, storage and conversion. UNIYARNS proposes a new universal route for gas-phase assembly of one-dimensional nanomaterials into kilometric yarns, applicable to materials central to energy applications (metal oxides, semiconductors and semi-metals), and reaching high volume fractions without use of processing solvents or polymers. The strategy is to grow ultra-long nanomaterials by atmospheric-pressure floating catalyst chemical vapour deposition (FCCVD) at sufficiently high concentration for them to entangle and form aerogels suspended in the gas phase that can then be directly drawn as continuous, macroscopic yarns. The first objective of the project is to demonstrate the generality of the FCCVD synthesis process, with a particular focus on metal oxide nanowires. A further objective is to study the kinetics and reaction paths in 1D nanomaterials synthesis with floating catalyst in order to understand the exceptionally fast growth rate inherent to this synthesis mode and to explore its boundaries of selectivity and conversion. The next objective is to describe aerogel formation by determining factors at the aerogel network level and at the molecular-scale level that govern gas-phase assembly. The final objective is to establish clear structure-property relations for nanostructured yarn systems to overcome the current envelope of materials properties through the low charge transport resistance and high toughness of their network structure.