• Responsabile Scientifico: Gianpiero Adami 
• Dipartimento: Scienze Chimiche e Farmaceutiche
• Codice Progetto:  P2022EMY52_005
• CUP: J53D23014780001
• Finanziamento MUR UniTS: € 29.545

Abstract: Despite the many advantages of the use of enzymes as catalysts, including high selectivity and stereocontrol, their large-scale application is limited by several drawbacks: low thermal stability and tolerance to different experimental conditions, poor substrate versatility, unsuitability to abiotic reactions and high cost of purification. As an attempt to overcome such vulnerabilities, enzyme mimics (EMs) has been investigating since long time.
The development of efficient EMs represents a formidable opportunity on the way of a green transition and a high grade of competitive innovation, both needful for our prosperity and wellbeing. Notably, in recent years, the research progress on EMs has led to significant developments of sustainable chemical synthesis protocols, at both laboratory and industrial scale level. These compounds have the potential to compete with natural enzymes and “classical” catalysts, finding application in a wide range of fields, from chemical and food industries to diagnostics and medicine or production of fuels and gaseous hydrogen.
EMs are usually designed to reproduce the catalytic sites of natural enzymes, following two possible approaches: imitating the enzyme functionality using metal complexes with similar activity, or mimicking the structure of the enzyme active site by introducing appropriate functional groups (e.g.: oligopeptides).
The present research project (EnzyMime) aims at designing a new class of de novo EMs, based on synthetic branched peptides. A biocompatible central scaffold (Scheme 1) represents the core of the EM structure, to which four identical oligopeptides are linked through the so-called “peptide welding technology” (PWT). This will allow the easy development of different EMs, where the potential catalytic site can be produced introducing appropriate amino acid sequences, able to bind the active metal ions. An example may be represented by the synthesis of different surrogates of Cu/Zn-SOD, Mn-SOD and Ni-SOD to catalyse dismutation of superoxide radicals.
The experimental approach will consist of: synthesis of several EMs and their catalytic characterization; complete characterization of the most promising metal/peptide systems, through potentiometry, voltammetry, spectrophotometry, spectrofluorimetry, mass spectrometry, nuclear magnetic resonance, electron paramagnetic resonance, theoretical calculations and structural investigation by X-ray crystallography. To help the crystallization of peptides and their metal complexes, a spacer containing a short alpha-helix folding sequence will also been added to the chelating sequences. Finally, in order to explore some possible practical applications in the field of human health and wellbeing, biological tests will be performed, including enzymatic stability in human plasma, interaction with nucleic acids, cytotoxicity against cancer cells, mobility through different types of membranes and antimicrobial activity.

• Responsabile Scientifico: Stefano Borgani
• Dipartimento: Fisica
• Codice Progetto: P202259YAF_001
• CUP: J53D23019100001
• Finaziamento MUR UniTS: € 149.963

Abstract: The objective of this proposal is to exploit the crucial role of cosmological simulations, based on massively parallel codes, to maximize the scientific return of the Euclid satellite mission of the European Space Agency (ESA) which has been designed to shed light on the nature of dark constituents and on the initial conditions of Universe life. Our project will have the twofold aim of
(a) suitably tailoring two codes for cosmological simulations, OpenGADGET and Pinocchio, which have been developed and extensively used by the members of our team, to fully exploit the current generation of pre-exascale HPC infrastructures, while preparing for the forthcoming exascale generation;
(b) carrying out state-of-the-art simulations of cosmic structure formation which will be instrumental for maximizing the scientific return of Euclid, arguably the most advanced cosmological experiment in the coming years.
The speed and flexibility of the Pinocchio code, which is presently based on Lagrangian Perturbation Theory, will allow us to carry out an unprecedented set of mock Euclid spectroscopic surveys of galaxies. These simulations will be instrumental to calibrate cosmological covariances and the selection function of the Euclid spectroscopic surveys of galaxies. This will allow us to precisely quantify random and systematic errors on cosmological parameters to be derived from the statistical properties of the large-scale distribution of galaxies.
At the same time, the N-body + hydrodynamical code OpenGADGET will be used to carry out detailed simulations of galaxy clusters contained within large cosmological volumes. These simulations will be analysed with the specific purpose of calibrating galaxy clusters as precision tools for cosmology, thus providing the ideal complement to the large-scale distribution of galaxies for placing constraints on cosmological models.
The two main pillars on which this project will build can be summarized as follows: (i) the large experience in the field of computational cosmology in general, and in particular in the development and use of the OpenGADGET and Pinocchio codes, which granted to several team members coordination roles in European and Italian projects on HPC applications for astrophysics; (ii) the solid and long-term expertise on the cosmological exploitations of large surveys of galaxies and galaxy clusters, which has granted to several of the team members significant coordination roles within the Euclid Consortium, in particular within the Science Working Groups of Galaxy Clustering and of Clusters of Galaxies.
Given the themes covered by our project, i.e. development of innovative scientific applications for modern HPC facilities and the scientific exploitation of space-based infrastructures, it is perfectly suited for the “Digital, Industry and Space” Cluster.

• Responsabile Scientifico: Bosich Daniele
• Dipartimento: Ingegneria e Architettura
• Codice Progetto: P2022W4HFX_003
• CUP: J53D23014060001
• Finanziamento MUR UniTS: € 73.891 

• Abstract: RESCOPE4GREEN aims to contribute to the mission “Green Revolution and Ecological Transition” of the Italian “Piano Nazionale di Ripresa e Resilienza” (PNRR) in line with the EU Energy Roadmap 2050. An essential step for the “energy transition” is the widespread deployment of renewable-based distributed energy resources (DERs). However, several aspects should be addressed for deeper penetration of DERs and the full exploitation of the available assets pursuing lower energy costs and higher resiliency. These include:
• The potential need/availability of multiple energy sources and loads that should be interconnected effectively, exchanging large amounts of power and energy. Examples of such sources and loads are renewables like photovoltaic panels, local energy storage devices like batteries, smart bidirectional loads like electric vehicles, etc.
• The need to coordinate the wide variety of DERs to provide services to the local grid and to the main utility grid, including improving the hosting capacity and the power quality, and supporting seamless transitions to autonomous operation in case of unavailability of the utility grid. Power electronic converters allow the interconnection of electrical sub-systems with different characteristics and are crucial in the ongoing energy transition. Integrated power converters solutions that can physically interconnect multiple energy sources at multiple ports allow energy management flexibility and efficiency, thus facilitating renewables integration, storage functionality, and electric mobility. In addition, by their capability of regulating voltages, currents, and power flows, they can provide local support to the grid and respond to coordination schemes improving the global performance of the AC main grid. Algorithms can be implemented considering the cost of the power exchanges by each available resource and the available local and global information based on data-driven models.
RESCOPE4GREEN brings together the complementary expertise of three research units, at the University of Padova, University of Trento, and University of Trieste, to realize hybrid microgrid solutions and related control algorithms for DERs. In particular:
1. Electronic conversion systems with advanced control and coordination capabilities allowing the interlinking of multiple AC and DC sources and the required energy exchange with local smart loads like electric vehicles.
2. Coordination of multiple converters to provide efficient and economical operation and exploit the energy resources in low-voltage AC-DC microgrids interfaced with the utility grid. Advanced control capabilities of the distributed converters should be coordinated and exploited to improve the stability of hybrid systems, optimize power flows, and minimize current harmonics and unbalance in AC sub-systems. The converter operation, control, and coordination will be demonstrated using real-time simulation testbeds and experimental laboratory prototypes.

• Responsabile Scientifico: Luca Brombal
• Dipartimento: Fisica
• Codice Progetto: P2022X5ALY_001
• CUP: J53D23014070001
• Finaziamento MUR UniTS: € 125.209 

Abstract: This research proposal aims at developing innovative imaging protocols delivering X-ray spectral phase-contrast 3D images at the micrometer scale of soft tissue samples on the centimeter scale. The project builds on a compact micro-computed tomography (μCT) system available in Trieste leveraging on a unique integration of two enabling technologies: a chromatic X-ray detector and the edge-illumination phase-contrast technique. Each of the two innovative technologies guarantees substantial advantages compared to conventional X-ray imaging. Chromatic detectors allow for X-ray spectral imaging (XSI), thus generating material-specific quantitative maps. Edge-illumination (EI) phase-contrast imaging (XPCI) allows for the extraction of phase-shift and dark-field signals, corresponding to enhanced visibility of soft tissues and highly-granular structures.
The laboratory system was initially developed pursuing maximum flexibility, enabling multi-modal and multi-scale imaging in a wide energy range (40 - 100 kV). This project will specialize the setup, targeting maximum performance in spectral, phase, and dark-field signal sensitivity at a virtual histology-compatible spatial resolution (⪅10 μm). The target will be reached by developing imaging protocols in each of the following modalities:
1. Spectral CT, performing single-shot acquisitions by setting the two chromatic detector thresholds, yielding, e.g., iodine-base contrast-agent 3D maps at resolutions from 20 to 50 μm with fields-of-view (FOVs) from 1.5 to 4 cm.
2. Phase-contrast Dark-field CT, through EI, yielding phase and dark-field maps at a tunable resolution from 5 to 50 μm and 2 cm FOV.
3. Hybrid Spectral - Phase-Contrast CT, by operating the detector in two thresholds mode and acquiring EI images, delivering combined spectral and phase material decomposition.
Additionally, a next-generation fully-spectral detector - Timepix4 - will be integrated into the system. This will enable the implementation of an innovative, simpler, and scalable XPCI geometry (beam-tracking), also allowing post-acquisition energy binning and improving spectral performance. This beyond-state-of-the-art implementation will bring the setup to a world-leading position among compact XPCI systems.
The proposed techniques will improve soft-tissue discrimination capabilities compared to state-of-the-art table-top μCT dedicated to non-destructive 3D imaging of biological samples. The target applications driving this initiative are in the fields of (i) characterization of 3D-printed scaffolds for osteochondral tissue regeneration and (ii) study of osteoarticular disease development through innovative cationic contrast agents labeling cartilage structures.
The project's ultimate goal is to obtain high-quality results with a single, cheap, compact, and non-destructive lab device adding to, or as informative as, those obtained with time-consuming/destructive techniques (e.g., histology, TEM, SEM).

• Responsabile Scientifico: Giulio Caravagna
• Dipartimento: Matematica, Informatica e Geoscienze
• Codice Progetto: P2022XMRPJ_001
• CUP: J53D23015060001 
• Finaziamento MUR UniTS: € 145.923  

Abstract: Modern sequencing technologies are revolutionising our understanding of living systems, allowing measurement of cellular processes and the molecules involved, e.g., DNA and RNA, at unprecedented resolutions across both spatial and temporal scales. As a consequence, computational methods are nowadays pivotal to organise and mine large outputs from modern sequencing assays. It is not exaggerated to state that computational biology has become the cornerstone of modern biology and, overall, of all Life Sciences. These considerations are particularly true for two modern developments of sequencing technologies, single-cell and long-reads assays, which overcome limitations of “standard approaches” in terms of what we sequence, and how we sequence it. A significant number of bioinformatics tasks have been impacted by the separate advent of these two technologies and, in the very near future, the two assays will be joined to achieve far more resolutions of our measurements (single-cell long-reads). In this grant we propose to build new Machine Learning algorithms for the analysis of long-reads assays implemented over single-cell RNA measurements. Thanks to our orthogonal expertise in Data Science for cancer genomics and Deep Learning for RNA structure prediction, we will aim at developing solutions at the state-of-the-art by means of both Bayesian probabilistic models and Deep Learning models. We will be developing novel mathematical and statistical models to describe allele-specific signals of expression and aneuploidy from long-reads single-cell data, eventually producing algorithms to pre-process, clean and infer information from this sequencing data. We will implement these algorithms into professionally-developed open-source software packages for the community of computational biologists and bioinformaticians. We will be using both R and Python, using the modern principles of probabilistic programming and leveraging highly-parallel computing architectures (e.g., GPUs). Thanks to our ongoing collaborations with top-notch clinical scientists in national IRCCS hospitals and thanks to the involvement of the genomics facility of Area Science Park, we will use part of the funding to generate new long-reads single-cell RNA data to optimise our algorithms. Algorithms delivered by this grant will become effective health technologies, allowing practitioners around the world to tackle complex diseases, giving practical tools to reduce the disease burden effectively thanks to better understanding of disease dynamics.
 

• Responsabile Scientifico: Pierangelo Gobbo
• Dipartimento: Scienze Chimiche e Farmaceutiche
• Codice Progetto: P2022BLNCS_001
• CUP: J53D23015860001
• Finanziamento MUR UniTs: € 117.750

• Abstract: Congenital diaphragmatic hernia (CDH) is a rare birth defect that implies an incomplete development of the diaphragmatic muscle involving the herniation of abdominal organs in the chest. This research project aims to introduce a disruptive new strategy for the fabrication of 3D printed, myoblast-laden, patient-specific patches for the potential treatment of postnatal CDH. 
Although attempts have been reported to 3D bioprint constructs that mimic muscular tissue, their clinical translation has not been achieved yet, since these constructs consist of cells dispersed in a non-clinically approved hydrogel matrix which cannot be ultimately implanted in the body. In order to solve this key issue, 3D-L-INKED will introduce a novel chemically crosslinked hydrogel acting as the support for bioprinting and tissue growth that can be gradually degraded using visible light, and, ultimately, removed completely upon tissue maturation. Using this new visible light strategy, we will be able to effectively remove the unwanted hydrogel component before tissue implantation without damaging the cells.
Another important challenge of bioprinting is to reduce the high shear and compressive stress that is exerted on the cells during their extrusion through the printer nozzles. To address this challenge,  we will  pioneer the encapsulation of cells inside soft semipermeable microcompartments called “proteinosomes”that will function as protective “shells” against  mechanical stress resulting from bioprinting. Importantly, in the initial phase of the tissue culture, the nutrients and gasses will be able to permeate from the external environment through the proteinosome membrane, whereas in the later stage the soft proteinosome membrane will progressively be torn apart by the growing tissue.
Overall, 3D-L-INKED will allow for the generation of precise, patient-specific tissue constructs that will have a broad impact not only in the treatment of CDH, but also on a variety of other muscular congenital defects. In fact, seen the high modularity of our approach (possibility of using different cell lines, fine-tuning of hydrogel properties and of shape and size of the tissue-like constructs), we will be able to apply the strategy to multiple tissue engineering approaches and regenerative medicine challenges.
To achieve the ambitious objectives of 3D-L-INKED, we have composed a highly competitive and internationally recognised research team. The team comprises two units having highly complementary skills ranging from organic and materials synthesis to biology, tissue engineering, 3D bioprinting and mechanical characterization. Overall, the team has the expertise and equipment to make 3D-L-INKED a success, including access to fully equipped synthetic chemistry laboratories, instrumentations  for the mechanical characterization of soft materials and tissue constructs, as well as knowledge and authorisations to manipulate live cells.

• Responsabile Scientifico: Elisabetta Iengo
• Dipartimento: Scienze Chimiche e Farmaceutiche
• Codice Progetto: P2022ZSPWF_003
• CUP: J53D23014900001
• Finanziamento MUR UniTS: € 62.601

Abstract: PHOTOCORE is a very ambitious project that targets the unprecedented design of an artificial photosynthetic system capable of promoting the solar-driven conversion of raw feedstock materials into added-valued molecular scaffolds, with a vision in line with the EU sustainable development goals as well as the Italian PNRR objectives.
In particular, the project aims at the realization of a novel setup based on the proper combination of two photosynthetic modules in homogeneous conditions, with an approach that is reminiscent of the paradigm of Natural Photosynthesis. On the reductive module we will perform the selective light-driven reduction of CO2 to CO using noble-metal-free molecular components, with the produced CO that will be eventually employed to accomplish carbonylation processes on aromatic iodides to target aromatic amides/esters of applicative relevance. On the oxidative side, we will consider light-triggered oxidation of alcohols and oxidative activation of C-H bonds to target compounds of industrial interest such as 2,5-furandicarboxylic acid (via oxidation of hydroxymethylfurfural), cyclohexanol/cyclohexanone (through oxidation of cyclohexane), terepthalic and acrylic acids (through oxidation of p-xylene and acrylic acid, respectively). The two half-reactions will be connected by means of a redox mediator acting as a shuttle and assisting the photoinduced transfer of electrons and protons between the two modules. Further implementation into flow conditions will be finally considered, going beyond the current state-of-the-art in sustainable synthesis, while opening to potential industrial applications.
To achieve these goals, we will consider a multidisciplinary approach which integrates the consolidated and complementary expertise in synthesis, photochemistry, and electrochemistry of 3 research units (UNIFE, UNIPD, and UNITS). Within this collaborative network, we will exchange researchers and knowledge, growing the younger generation of scientists with an approach that targets societal challenges. The scientific results produced by PHOTOCORE will be disseminated across the scientific community as well as to the general audience, thus impacting not only at a scientific level, but also at an economic and societal level.

• Responsabile Scientifico: Vanni Lughi
• Dipartimento: Ingegneria e Architettura  
• Codice Progetto: P2022TLMK7_003
• CUP: J53D23014860001
• Finanziamento MUR UniTS: € 60.400

Abstract: COPE (COmposite nanomaterials coupling Photothermal Evaporation and photocatalysis for durable water purification systems) contributes to the development of a new class of solar-based water purifiers. The water is evaporated through a system consisting of a membrane of titanium oxide nanotubes coupled to nanoparticles. The latter are engineered to effectively absorb solar radiation and, on the one hand, to transform it into heat to favor water evaporation (which is absorbed through the nanotubes), on the other hand to promote electron transfer to the titanium oxide thus amplifying its photocatalytic effect - which is capable of degrading harmful substances. The steam is then condensed and the purified water collected. The project brings together three research groups from the University of Trieste, the Milan Polytechnic and the University of Milan, respectively.

• Responsabile Scientifico: Marco Manzan
• Dipartimento: Ingegneria e Architettura
• Codice Progetto: P2022HYTTE_003
• CUP: J53D23015710001
• Finanziamento MUR UniTS: € 62.634

Abstract: The rising of ambient temperature consequent to global climate change has been identified as one of the main drivers of the building overheating, which determines higher energy demand and worsening of the indoor environmental quality. Overheating has also set new challenges for societies regarding risk and vulnerabilities for the human health. Besides the warming induced by long-term climate change, population in urban areas also experiences local warming with temperature higher than in the surrounding rural areas, due to the so called Urban Heat Island (UHI) effect. Though it has been widely acknowledged that the UHI has significant impact on building energy performance, only a limited number of studies succeeded to accurately quantify this variation, because of the challenges in acquiring climatic data at microscale and in modelling the drivers of UHI taking into account buildings and surroundings interactions. Compared to the Building Energy Modelling (BEM) used for single building simulation, the potentiality offered by the Urban Building Energy Modelling (UBEM) that applies to buildings at a larger scale, fails to effectively address the UHI, due to the scarcity of data with both finer spatial resolutions (i.e. climatic data at microscale) and larger spatial coverage of the outcomes (i.e. detailed mapping of urban areas). In addition, literature studies point out that investigating the UHI impacts on the building energy behaviour in the context of combined future climate change and urbanisation would be recommended in future researches. 
The CRiStAll project aims to overcome these research gaps by creating high spatial resolution climatic datasets, in which future weather files – generated assuming the IPCC (Intergovernmental Panel on Climate Change) scenarios – coupled with typical urban context configurations of Italian building archetypes, will be used to assess the UHI effects in short, medium and long term. The analysis will be carried out for different Italian climatic zones and considering several urban context configurations at microscale, got by varying urban canyon parameters and assuming building archetypes of different use categories, construction periods, geometry and types of technical building systems. The urban configurations are then used to assess the climate resiliency of strategies that will include external surfaces treatment, passive and active building technologies. Numerical simulations will be performed using an UBEM tool implemented with typical urban configurations; the resulting Key Performance Indicators (KPIs) will concern both the building energy performance and the indoor/outdoor thermal comfort. The adoption of typical urban configurations would allow to increase the spatial coverage of the outcomes, thus providing public authorities with the possibility to map the UHI intensity for different urban areas, which would support informed decisions on energy policies for the forthcoming years.

• Responsabile Scientifico: Luca Manzoni 
• Dipartimento: Matematica, Informatica e Geoscienze
• Codice Progetto: P2022MPFRT_001
• CUP: J53D23015020001
• Finanziamento MUR UniTS: € 135.604

Abstract: Cellular Automata (CA) are a way of defining discrete time dynamical systems able to exhibit a complex behavior while being defined by simple and uniform components operating in parallel that can be described by a single “local rule”. CAs has been used to define cryptographic primitives that can be secure and easy to implement, even in hardware. Until recently, CA and cryptographic primitives were defined “by hand”. Recent promising results show that artificial intelligence techniques can be of help. In particular, the use of evolutionary computation techniques to automatically design CAs with strong cryptographic properties is possible. In particular, by using metaheuristics like genetic algorithms (GA) and genetic programming (GP) it is possible to generate functions that can be used inside stream and block ciphers.
The goal of this project is to produce a series of tools to automatically generate a vast collection of cryptographic primitives defined by CAs via the use of population-based optimization methods like GA and GP. To reach this goal the project will start with an investigation that is both theoretical and empirical, with a study of the theoretical properties of CA to understand which constraints can be imposed when generating them. At the same time, specific operators for GA and GP will be developed in order to facilitate the generation of CAs local rules. The results of this two-way approach will merge in the generation of a tool able to assist the automatic generation of CA by specifying only the cryptographic properties to be respected. Since, with more than one constraint, the optimization problem is inherently multi-objective, the tool will return a collection of CA local rules on the Pareto front, allowing the user to select the trade-off between multiple CA rules.
The expected impact of the project is to increase the security of communications (especially online ones) by providing all the necessary tools to define more secure and efficient ciphers.

• Responsabile Scientifico: Michele Melchionna
• Dipartimento: Scienze Chimiche e Farmaceutiche
• Codice Progetto: P2022WANKS_002
• CUP: J53D23014620001
• Finanziamento MUR UniTS: € 106.672

Abstract: The environmental impact of pharmaceutical products has been the focus of academic and regulatory attention for decades. The introduction and release of active pharmaceutical ingredients into ecosystems could, according to some studies, be one of the hidden causes of the global wildlife crisis. Moreover, this is a field of research with considerable unknowns, as there is still insufficient evidence to judge what effect the drugs, designed to be biologically active at low concentrations, have on the natural world. The presence of drugs in the environment is ubiquitous, as evidenced by a comprehensive review commissioned by the German Ministry of the Environment in 2014. Out of 713 drugs selected as samples for the study, as many as 631 (or their metabolites/processed products) were found in concentrations above detection limits in 71 countries worldwide and, very surprisingly, also in less developed countries. The various types of drugs (hormones, anticancer drugs, antidepressants, antibiotics, etc.) were detected mainly in surface water (lakes and rivers) but also in groundwater and even in drinking water and manure. What is most alarming is that standard water treatments are frequently unable to ensure total detoxification, which urges for more advanced technologies. 
Hydrogen peroxide represents a crucial commodity with manifold applications due to its strong oxidizing power while having nothing less than H2O as a byproduct. More than 95% large-scale H2O2 production is currently carried out by the anthraquinone process that, in 2015, accounted for almost 4.3 Mt of H2O2 production, consuming 17.6 kWh per H2O2 kg, and leading to an annual energy consumption of ~8.6 GWyr. This energy is mainly supplied via fossil fuel combustion, which adds to the already substantial carbon footprint of the methane steam reforming process used to produce the required H2 for hydrogenate O2. An alternative way is the direct synthesis of H2O2 from H2 and O2 catalyzed by Pd based catalysts, though this method is more energy intensive and lacks selectivity. Alternatively, the synthesis of H2O2 with renewable electricity can substantially reduce the carbon footprint, with the extra advantage of developing portable devices. 
The intent of this project is to develop and investigate cost-effective and green electrocatalysts for the electrogeneration of H2O2 to be used in Electro-Fenton processes for potabilization of water. In particular, the comparative degradation ability of the different catalysts will be investigated by treating target solutions of pharmaceutical products at mildly acidic pH.  The project will build upon the partners’ different competencies, which will complement each other and converge towards i) a theory-guided synthetic design of three classes of catalytic materials based on readily available elements, ii) the understanding of the structure/activity relationship with regard the 2e-ORR by means of an arsenal of spectroscopic, microscopic, electrochemical and other physical techniques, iii) the evaluation of the in-situ synthesis of H2O2 aqueous solutions with specific concentrations for degradation of pharmaceutical products.

• Responsabile Scientifico: Tiziano Montini
• Dipartimento: Scienze Chimiche e Farmaceutiche
• Codice Progetto: P2022J5NAN_002
• CUP: J53D23014800001
• Finanziamento MUR UniTs: € 72.005

Abstract: As an appealing candidate toward decarbonization and transition toward renewable energy sources, solar energy is extremely abundant and widely available. Among the possible conversion processes, concentrated solar power (CSP) holds great promises as it enables storing such energy in high-temperature heat, which later can be converted to electricity. While such technology is already available commercially, a similar architecture has been explored in research to produce fuels (such as carbon monoxide and methane) starting from H2O and CO2 captured by air by thermochemical pathways. The latter, however, requires extreme light concentration regimes to allow the occurrence of such chemical processes in the absence of a catalyst. On the contrary, recent studies on the so-called field of photothermal chemistry or photothermal catalysis have demonstrated the generation of fuels or chemicals under moderate concentration regimes by exploiting powdered catalysts including plasmonic nanoparticles. The latter can significantly alter the reaction mechanisms and, therefore, product selectivity by means of non-thermal plasmonic effects, which occur simultaneously with purely thermal ones.
Our project aims at exploring plasmonic metasurfaces, which have been so far mostly neglected in the field of photothermal catalysis. In particular, the project aims at utilizing titanium nitride (TiN) as an ideal candidate to build plasmonic metasurfaces able to withstand typical operational conditions (up to 500 °C in the presence of reducing atmosphere). Such material may indeed enable further developments toward inexpensive solar-thermal panels working at low concentration factors. In particular, three main objectives of this project can be detailed as follows:
- design, fabrication and characterization of refractory TiN metasurfaces with engineered optical and photothermal properties;
- decoration of the obtained TiN metasurfaces with metallic and bi-metallic catalysts and exploration of innovative solar-thermal routes for CO2 reduction in the gas-phase;
- investigation of the reaction mechanism by ex-situ and in-situ spectroscopic techniques, in particular elucidating the relative contribution of thermal and non-thermal (electronic) effects.
Each objective will be tackled through interconnected tasks grouped into work packages (WPs), each of them involving the experience in synthesis, characterization and testing of new photocatalyst materials of the three RUs and relying on previous preliminary results. As a consequence, the newly designed metasurface films may give fundamental insights of interest to other fields of catalysis and materials science, and in general to the scientific community involved in sustainable energy conversion and chemical processes.

• Responsabile Scientifico: Magdala Tesauro
• Dipartimento: Matematica, Informatica e Geoscienze
• Codice Progetto: P2022SZ77B_002
• CUP: J53D23019310001
• Finanziamento MUR UniTS: € 115.161

Abstract: In agreement with the European Green Deal, setting the ambitious target of reducing CO2 and climate-altering gas emissions by 55% by 2030 (from 1990 levels) and climate neutrality by 2050, the geothermal energy sector is expected to grow steadily. For many decades geothermal energy has been used on a large scale by tapping into hot water-bearing layers at 0-4 km depth. The geographical limitation of large scale geothermal plants is going to be overcome by recent advancements, which demonstrate that it is possible to produce energy also by deep closed-loop heat exchanger (DCHE) systems in the subsurface. While research in this field develops, it is strategic to estimate - on a regional scale, down to a depth of 10 km - how much energy can be concentrated and extracted from upper-crustal layers. The InGEO project (Innovation in GEOthermal resources and reserves potential assessment for the decarbonization of power/thermal sectors) aims to define a method to quantify the energy realistically producible from deep geothermal energy sources at the regional level to be used for specific technologies, e.g. to generate electricity or for district heating.
Key challenges, considering a regional scale example as a test site, consist of: (i) developing a robust assessment of the deep geothermal resources, taking into account the local geological conditions, the thermal regime and the heat exchange capacity; (ii) defining operative solution for heat extraction, including thermal energy storage, to optimise thermal performance; and (iii) validating at site-specific regional scale the developed approaches.
The project will demonstrate an innovative exploration workflow to integrate geophysical data and assess deep underground conditions. It consists of the reconstruction of the crustal and subcrustal structures by joint analyses and interpretations of available and acquired geological and geophysical data (e.g., those provided by mechanical and thermal rocks’ experiments, seismic and gravity anomalies), taking advantage of the different sensitivity that geophysical methods have on physical rock's parameters (temperature and composition). The results will be the input of the thermal model and contribute to the development of GEOTHERMOS, an open-source and web-based GIS tool, and to the calculation of the deep geothermal energy potential for both hydrothermal resources and deep heat exchangers.
The outcomes of InGEO are designed for use by investors, regulators, governments and consumers. They will provide data to be used in energy planning and contribute to developing technologies useful to reach regional and national climate neutrality, favouring a shift in the energy mix towards renewables.

• Responsabile Scientifico: Erik Vesselli 
• Dipartimento: Fisica
• Codice Progetto: P2022B3WCB_002
• CUP: J53D23016180001
• Finanziamento MUR UniTS: € 113.829

Abstract: The design of novel functional materials for applications in the fields of energy harvesting, conversion, and storage is attracting increasing attention due to well-known concomitant environmental, economic, and political motivations. Efforts involve both theoretical and experimental science, including physics. Biomimesis (as it is addressed in the literature) seems promising. Two-dimensional (2D) materials and the self-assembly of metalorganic tectons yield functional heterostacks for photovoltaics, (photo-)(electro-)catalysis, and energy storage with novel properties. Experimental surface science is exploiting an extensive bunch of laboratory-based and large-scale facilities approaches to thoroughly investigate chemical, structural, and electronic properties of these systems in extremely controlled environments and, only recently, at the interface with gas phases or, with loss of accuracy, with liquids. On the theory side, accurate ab-initio simulations allow us to study the behavior at the atomistic level of relatively realistic models of such systems. Nevertheless, a clear understanding of the possible link between these synthetic materials and their biochemical counterpart is still lacking. It is even questionable whether the term biomimetic is ultimately appropriate, both for limitations in accessing a detailed, atomic-level description at ambient conditions and for the intrinsic limits of 2D materials in reproducing the 3D local functional second-coordination sphere of natural biochemical pockets. We will therefore tackle the role of the latter, by synthesizing a model 2D material based on the 3D single-atom reaction sites of cobalamin and by investigating lateral, support (gold, graphene), solvent, ligands, and light (dynamic) interactions at the fundamental level. By means of ab initio calculations and experimental in situ pump-probe laser-based techniques and complementary methods, we will concentrate on the role of solvation, bonding and time-dependent charge and energy transfer, bridging the gap towards an effective fundamental understanding and rationalization of new families of biomimetic catalytic 2D systems.