Scientific Publications
All scientific publications in Area Science Park
A comprehensive framework for solution space exploration in community detection
Abstract: Community detection algorithms are essential tools for understanding complex networks, yet their results often vary between runs and are affected by node input order and the presence of outliers, undermining reproducibility and interpretation. This paper addresses these issues by introducing a framework for systematic exploration of the solution space, obtained through repeated runs of a given algorithm with permuted node orders. A Bayesian model assesses convergence, estimates solution probabilities, and provides a defensible stopping rule that balances accuracy and computational cost. Building on this process, we propose a taxonomy of solution spaces that offers clear diagnostics of partition reliability across algorithms and a shared vocabulary for interpretation. Applied to a real-world network, the approach shows that different algorithms produce various types of solution space, highlighting the importance of systematic exploration of the solutions before drawing scientific conclusions. Authors Fabio Morea, Domenico de Stefano Journal Scientific Reports Pubblication date 31/10/2025 Consult the pubblication
Eco-friendly NaCl glycerol-based deep eutectic electrolyte for high-voltage electrochemical double layer capacitor
Abstract Herein, we propose eco-friendly electrolytes based on sodium chloride as a hydrogen bond acceptor and glycerol as a hydrogen bond donor, as alternatives to toxic, flammable and unsustainable electrolytes commonly used in electrochemical energy storage systems. By means of an in-depth multi-technique investigation, including Raman and FT-FIR spectroscopy, of the formulated electrolytes, we point out the effect of the structuring of the system on the transport and electrochemical properties. The 1 : 10 molar ratio mixture proves to be a deep eutectic solvent (DES), showing good room temperature ionic conductivity (0.186 mS cm−1) and electrochemical stability (≈3 V). When implemented as electrolyte in an activated-carbon electrochemical double layer capacitor, this DES exhibits superior performance compared to mixtures with different molar ratio and those containing ethylene glycol as the hydrogen bond donor, with a high operational voltage (2.6 V), a specific capacitance of 14.1 F g−1, and a remarkable cycling stability. These findings highlight the potential of glycerol-based DESs as alternative electrolytes for sustainable electrochemical energy storage applications. Authors Daniele Motta, Alessandro Damin, Hamideh Darjazi, Stefano Nejrotti, Federica Piccirilli, Giovanni Birarda, Claudia Barolo, Claudio Gerbaldi, Giuseppe Antonio Elia, Matteo Bonomo Journal Green Chemistry Pubblication date 31/03/2025 Consult the pubblication
Cobalt recycling patents dataset selected using ‘green’ classification codes: Focus on the nickel manganese cobalt (NMC) batteries recycling
Abstract The Critical Raw Materials Act has been emanated to address perceived risks around supply chains for critical raw materials in light of expected demand growth. Cobalt is one of the critical raw materials for the EU: it plays a central role in transition to a low-carbon economy and is crucial for batteries powering electric vehicles. The cobalt industry is important not only because of the green transition, it also creates employment opportunities as Europe is the third largest region for total global cobalt value chain employment. The global market for battery electric vehicles (BEVs) is continuously increasing which results in higher material demand for the production of Li-ion batteries (LIBs). Especially Lithium nickel manganese cobalt (NMC) batteries are one of the leading types of batteries deployed on BEVs and recovering of materials from used batteries for producing new battery materials may mitigate the material supply risk. The present survey concerns the creation and comparison of two datasets of patents concerning Cobalt recycling, respectively achieved without (dataset 1) and with (dataset 2) the addition of one specific ‘green’ CPC classification code to a huge list of classification codes concerning recycling. Namely, the CPC Y02P10/20 determines a significant improvement on the exhaustivity of the search regarding Cobalt recycling in dataset 2, on the other hand it might also generate issues evidenced by a subsequent selection of those records in principle focused on the recovery of NMC batteries and characterized by several false positives. Therefore, a refinement strategy is recommended, to make the accuracy of the NMC dataset comparable to that characterizing the NMC results from dataset 1 achieved without any refinement. Author Riccardo Priore Journal Data in Brief, March 2024, 105519 Date Available online 13/03/2024 Consult the paper
Innovation in rare earths recycling: a quantitative and qualitative analysis of patent data
Abstract Rare earth elements (REE) are currently essential enablers of the digital and decarbonization transition. However, their supply chain is highly concentrated and their extraction has a high environmental impact. Circular economy solutions could provide a double benefit, reducing supply risk for import-dependent countries and mitigating the impacts of REE mining. This article focuses on REE recycling and provides a comprehensive global overview of innovation dynamics in this sector using patent data. We propose a two-step patent search methodology to identify REE recycling patents, based on the OECD ENV-TECH classification for green technologies and keyword occurrence. We then develop a set of quantitative and qualitative metrics to explore innovation dynamics at the country, applicant and technology type level. China clearly emerges as the most attractive market for REE recycling patents and Chinese universities as the most active applicants worldwide. Conversely, patent applications in all other countries showed stagnating trends over the last decade. In particular, Europe has a lower number of both patent applications and patents developed compared to the US and Japan. However, patent quality indicators show a very different picture: US and Japanese applicants, who appear to be at the technological forefront, receive more citations and are more oriented towards protecting their inventions internationally. Our analysis therefore highlights the importance of considering both quantitative and qualitative patent metrics when examining innovation trends in REE recycling. We discuss the determinants of these observed phenomena, draw policy implications – particularly for REE import-dependent countries – and propose avenues for future research at the intersection of CRM, the circular economy, and innovation studies. Authors Riccardo Priore , Marco Compagnoni , Marinella Favot Journal Resources Policy Volume 102, March 2025, 105519 Date Available online 24/02/2025 Consult the paper
CO2 and Temperature Induced Switching of a Flexible Metal–Organic Framework with Surface-Mounted Nanoparticles
Abstract Within the material family of metal–organic frameworks (MOFs) the subclass of flexible MOFs (flexMOFs) has attracted great attention, showing structural flexibility as a response to external stimuli such as guest adsorption, temperature, and pressure. Hybrid composites like nanoparticle (NP) loaded flexible MOFs, which stand to potentially combine advantageous properties of both are yet largely unexplored. Here the synthesis of flexMOFs with surface mounted nanoparticles, e. g. NP@Zn2(BME-bdc)2dabco composites (NP = Pt and SiO2 nanoparticles, BME-bdc2− = 2,5-bismethoxyethoxy-1,4-benzenedicarboxylate, dabco = 1,4-diazabicyclo[2.2.2]octane) is reported, studying the impact of nanoparticles on the stimulus-responsiveness of a flexMOF. It is shown that CO2 physisorption triggered flexibility of the MOF is retained and reversible for all NP@flexMOF composites. Additionally, it is observed that NPs stabilize the large pore state of the MOF, slightly increasing and shifting the switching pressure window. This effect is also observed during temperature-induced switching but Pt@flexMOF composites partially lose long-range order during the reversion to their narrow pore state, while attached SiO2 NPs allow for a fully reversible transition. These findings suggest that the total exerted material strain triggering the switching is heavily dependent on NP size and the applied stimulus and that guest-induced switchability can be fully realized in NP@flexMOF hybrid materials. Authors Jan Berger, Stephanie Terruzzi, Hana Bunzen, Filippo Ballerini, Marco Vandone, Marcello Marelli, Luca Braglia, Roland A. Fischer, Valentina Colombo, Gregor Kieslich Journal Small Date 07/01/2025 Consult the paper
Ultrasensitive detection and quantification of bovine Deltapapillomavirus in the semen of healthy horses.
Abstract BPV1, BPV2, BPV13, and BPV14 are all genotypes of bovine delta papillomaviruses (δPV), of which the first three cause infections in horses and are associated with equine sarcoids. However, BPV14 infection has never been reported in equine species. In this study, we examined 58 fresh and thawed commercial semen samples from healthy stallions. In 34 (58.6%), bovine δPV DNA was detected and quantified using droplet digital polymerase chain reaction (ddPCR). Real time quantitative PCR (qPCR) was able to identify bovine δPV DNA in 5 samples (8.6%). Of the BPV-infected semen samples, 15 were positive for BPV2 (~ 44.1%) on ddPCR and 4 (~ 11.7%) on qPCR; 12 (~ 35.3%) for BPV14 on ddPCR and 1 (~ 3%) by qPCR; 4 (~ 11.7%) for BPV1 on ddPCR, whereas qPCR failed to reveal this infection; 3 (~ 8.8%) for BPV13 on ddPCR; and BPV13 infection was not detected by qPCR. Our study showed for the first time that BPV14 is an additional infectious agent potentially responsible for infection in horses, as its transcripts were detected and quantified in some semen samples. Large-scale BPV14 screening is necessary to provide substantial data on the molecular epidemiology for a better understanding of the geographical divergence of BPV14 prevalence in different areas and how widespread BPV14 is among equids. Authors Anna Cutarelli, Francesca De Falco, Francesco Serpe, Simona Izzo, Giovanna Fusco, Cornel Catoi, Sante Roperto Journal Scientific Report Publication date 04/01/2025 Consult the publication
Limiting serine availability during tumor progression promotes muscle wasting in cancer cachexia
Abstract Cancer cachexia is a multifactorial syndrome characterized by a progressive loss of body weight occurring in about 80% of cancer patients, frequently representing the leading cause of death. Dietary intervention is emerging as a promising therapeutic strategy to counteract cancer-induced wasting. Serine is the second most-consumed amino acid (AA) by cancer cells and has emerged to be strictly necessary to preserve skeletal muscle structure and functionality. Here, we demonstrate that decreased serine availability during tumor progression promotes myotubes diameter reduction in vitro and induces muscle wasting in in vivo mice models. By investigating the metabolic crosstalk between colorectal cancer cells and muscle cells, we found that incubating myotubes with conditioned media from tumor cells relying on exogenous serine consumption triggers pronounced myotubes diameter reduction. Accordingly, culturing myotubes in a serine-free medium induces fibers width reduction and suppresses the activation of the AKT-mTORC1 pathway with consequent impairment in protein synthesis, increased protein degradation, and enhanced expression of the muscle atrophy-related genes Atrogin1 and MuRF1. In addition, serine-starved conditions affect myoblast differentiation and mitochondrial oxidative metabolism, finally inducing oxidative stress in myotubes. Consistently, serine dietary deprivation strongly strengthens cancer-associated weight loss and muscle atrophy in mice models. These findings uncover serine consumption by tumor cells as a previously undisclosed driver in cancer cachexia, opening new routes for possible therapeutic approaches. Authors Erica Pranzini, Livio Muccillo, Ilaria Nesi, Alice Santi, Caterina Mancini, Giulia Lori, Massimo Genovese, Tiziano Lottini, Giuseppina Comito, Anna Caselli, Annarosa Arcangeli, Lina Sabatino, Vittorio Colantuoni, Maria Letizia Taddei, Paolo Cirri, Paolo Paoli Journal Cell Death Discovery Publication date 21/12/2024 Consult the publication
Degradation of α-MnO2 in Zn-air battery gas-diffusion electrodes: An investigation based on chemical-state mapping
Abstract Here, we present an integrated ultra-high-vacuum (UHV) apparatus for the growth of complex materials and heterostructures. The specific growth technique is the Pulsed Laser Deposition (PLD) by means of a dual-laser source based on an excimer KrF ultraviolet and solid-state Nd:YAG infra-red lasers. By taking advantage of the two laser sources—both lasers can be independently used within the deposition chambers—a large number of different materials—ranging from oxides to metals, to selenides, and others—can be successfully grown in the form of thin films and heterostructures. All of the samples can be in situ transferred between the deposition chambers and the analysis chambers by using vessels and holders’ manipulators. The apparatus also offers the possibility to transfer samples to remote instrumentation under UHV conditions by means of commercially available UHV-suitcases. The dual-PLD operates for in-house research as well as user facility in combination with the Advanced Photo-electric Effect beamline at the Elettra synchrotron radiation facility in Trieste and allows synchrotron-based photo-emission as well as x-ray absorption experiments on pristine films and heterostructures. Authors Benedetto Bozzini, Alessandro Alleva, Valentina Bonanni, Regina Ciancio, George Kourousias, Francesco Guzzi, Piu Rajak, Alessandra Gianoncelli Journal Electrochimica Acta Date 20/12/2024 Consult the paper
Raman Microscopy Identification of Secondary Spurious Phases in Molten GdSr2RuCu2O8-δ Superconductor for Photonics and Plasmonic Applications
Abstract Plasmonic and Photonics applications of superconducting materials, suggested at first by the necessity to minimize the dissipative losses of conventional metals in the high frequency ranges, are topics of growing interest in Optics. In this perspective, GdSr2RuCu2O8-δ (Gd1212) Rutheno-Cuprate Superconductor presents very promising properties, showing both superconducting and magnetically ordered phases coexisting in the same cell. To investigate its features, the fabrication of macroscopic crystallographically oriented samples is necessary. The use of melt texturing techniques has shown to be among the most effective ways to achieve the best characteristics, although the fabrication of high-quality Gd1212 samples is intrinsically difficult. To reach a better understanding of Gd1212 incongruent melting reaction, a series of bulk samples annealed at temperatures below and above the melting temperature was prepared. Raman Microscopy and Mapping performed on molten and re-solidified samples revealed the presence of different phases, corresponding to those identified in our previous studies. These observations were also confirmed by XRD, TGA-DTA, and SEM+EDS characterisations. Secondary phases formation showed a strong dependence on the temperature of the annealing treatments. Susceptibility and magnetization measurements show both superconducting and magnetic transitions and a contribution of different spurious magnetic phases as suggested by EDS. Authors Marcello Gombos, Stefano Managò, Danilo Zola, Giovanni Carapella, Oreste Tarallo, Vito Mocella, Anna Chiara De Luca, Ivo Rendina, Francesco Ruffo, Pasquale Orgiani, Regina Ciancio Journal Accepted at the Annual Meeting of the Association for Computational Linquistics (ACL), Arxiv preprint: 2402.11655 Date 31/10/2024 Consult the paper
A Comprehensive Analysis of Process Energy Consumption on Multi-Socket Systems with GPUs
Abstract: Robustly estimating energy consumption in High-Performance Computing (HPC) is essential for assessing the energy footprint of modern workloads, particularly in fields such as Artificial Intelligence (AI) research, development, and deployment. The extensive use of supercomputers for AI training has heightened concerns about energy consumption and carbon emissions. Existing energy estimation tools often assume exclusive use of computing nodes, a premise that becomes problematic with the advent of supercomputers integrating microservices, as seen in initiatives like Acceleration as a Service (XaaS) and cloud computing. This work investigates the impact of executed instructions on overall power consumption, providing insights into the comprehensive behaviour of HPC systems. We introduce two novel mathematical models to estimate a process’s energy consumption based on the total node energy, process usage, and a normalised vector of the probability distribution of instruction types for CPU and GPU processes. Our approach enables energy accounting for specific processes without the need for isolation. Our models demonstrate high accuracy, predicting CPU power consumption with a mere 1.9% error. For GPU predictions, the models achieve a central relative error of 9.7%, showing a clear tendency to fit the test data accurately. These results pave the way for new tools to measure and account for energy consumption in shared supercomputing environments. Authors: Luis G. Leon-Vega, Niccolò Tosato, Stefano Cozzini Journal: 11th Latin American High Performance Computing Conference, CARLA 2024 Publication date: 30/09/2024 Consult the publication
Effects of In-Air Post Deposition Annealing Process on the Oxygen Vacancy Content in Sputtered GDC Thin Films Probed via Operando XAS and Raman Spectroscopy
Abstract We investigate the ionic mobility in room-temperature RF-sputtered gadolinium doped ceria (GDC) thin films grown on industrial solid oxide fuel cell substrates as a function of the air-annealing at 800 and 1000 °C. The combination of X-ray diffraction, X-ray photoelectron spectroscopy, operando X-ray absorption spectroscopy, and Raman spectroscopy allows us to study the different Ce3+/ Ce4+ ratios induced by the post growth annealing procedure, together with the Ce valence changes induced by different gas atmosphere exposure. Our results give evidence of different kinetics as a function of the annealing temperature, with the sample annealed at 800 °C showing marked changes of the Ce oxidation state when exposed to both reducing and oxidizing gas atmospheres at moderate temperature (300 °C), while the Ce valence is weakly affected for the 1000 °C annealed sample. Raman spectra measurements allow us to trace the responses of the investigated samples to different gas atmospheres on the basis of the presence of different Gd–O bond strengths inside the lattice. These findings provide insight into the microscopic origin of the best performances already observed in SOFCs with a sputtered GDC barrier layer annealed at 800 °C and are fundamental to further improve sputtered GDC thin film performance in energy devices. Authors Nunzia Coppola, Sami Ur Rehman, Giovanni Carapella, Luca Braglia, Vincenzo Vaiano, Dario Montinaro, Veronica Granata, Sandeep Kumar Chaluvadi, Pasquale Orgiani, Piero Torelli, Luigi Maritato, Carmela Aruta, Alice Galdi Journal ACS Applied Electronic Materials Date 25/09/2024 Consult the paper
Molecular simulations to investigate the impact of N6-methylation in RNA recognition: Improving accuracy and precision of binding free energy prediction
Abstract N6-Methyladenosine (m6A) is a prevalent RNA post-transcriptional modification that plays crucial roles in RNA stability, structural dynamics, and interactions with proteins. The YT521-B (YTH) family of proteins, which are notable m6A readers, functions through its highly conserved YTH domain. Recent structural investigations and molecular dynamics (MD) simulations have shed light on the mechanism of recognition of m6A by the YTHDC1 protein. Despite advancements, using MD to predict the stabilization induced by m6A on the free energy of binding between RNA and YTH proteins remains challenging due to inaccuracy of the employed force field and limited sampling. For instance, simulations often fail to sufficiently capture the hydration dynamics of the binding pocket. This study addresses these challenges through an innovative methodology that integrates metadynamics, alchemical simulations, and force-field refinement. Importantly, our research identifies hydration of the binding pocket as giving only a minor contribution to the binding free energy and emphasizes the critical importance of precisely tuning force-field parameters to experimental data. By employing a fitting strategy built on alchemical calculations, we refine the m6A partial charge parameters, thereby enabling the simultaneous reproduction of N6 methylation on both the protein binding free energy and the thermodynamic stability of nine RNA duplexes. Our findings underscore the sensitivity of binding free energies to partial charges, highlighting the necessity for thorough parametrization and validation against experimental observations across a range of structural contexts. Authors Valerio Piomponi, Miroslav Krepl, Jiri Sponer, Giovanni Bussi Journal The Journal of Physical Chemistry B, Vol 128, Issue 37 Publication Date 06/09/2024 Consult the paper