Publications of excellent quality (Q1) of the SIMAU Department researchers, year 2024 – FIRST SEMESTER

Bartosz Szeląg, Dariusz Majerek, Anna Laura Eusebi, Adam Kiczko, Francesco de Paola, Arthur McGarity, Grzegorz Wałek, Francesco Fatone “Tool for fast assessment of stormwater flood volumes for urban catchment: A machine learning approach”, Journal of Environmental Management, volume 355, March 2024,  120214
Abstract: Specific flood volume is an important criterion for evaluating the performance of sewer networks. Currently, mechanistic models – MCMs (e.g., SWMM) are usually used for its prediction, but they require the collection of detailed information about the characteristics of the catchment and sewer network, which can be difficult to obtain, and the process of model calibration is a complex task. This paper presents a methodology for developing simulators to predict specific flood volume using machine learning methods (DNN – Deep Neural Network, GAM – Generalized Additive Model). The results of Sobol index calculations using the GSA method were used to select the ML model as an alternative to the MCM model. It was shown that the DNN model can be used for flood prediction, for which high agreement was obtained between the results of GSA calculations for rainfall data, catchment and sewer network characteristics, and calibrated SWMM parameters describing land use and sewer retention. Regression relationships (polynomials and exponential functions) were determined between Sobol indices (retention depth of impervious area, correction factor of impervious area, Manning’s roughness coefficient of sewers) and sewer network characteristics (unit density of sewers, retention factor – the downstream and upstream of retention ratio) obtaining R2 = 0. 55–0.78. The feasibility of predicting sewer network flooding and modernization with the DNN model using a limited range of input data compared to the SWMM was shown. The developed model can be applied to the management of urban catchments with limited access to data and at the stage of urban planning.
Giuseppe Mancuso, Alessia Foglia, Francesco Chioggia, Pietro Drei, Anna Laura Eusebi, Stevo Lavrnić, Lorenzo Siroli, Luigi Michele Carrozzini, Francesco Fatone, Attilio Toscano, “Demo-scale up-flow anaerobic sludge blanket reactor coupled with hybrid constructed wetlands for energy-carbon efficient agricultural wastewater reuse in decentralized scenarios”, Journal of Environmental Management, 259, may 2024, 121109
Abstract: The impact of climate change on water availability and quality has affected agricultural irrigation. The use of treated wastewater can alleviate water in agriculture. Nevertheless, it is imperative to ensure proper treatment of wastewater before reuse, in compliance with current regulations of this practice. In decentralized agricultural scenarios, the lack of adequate treatment facilities poses a challenge in providing treated wastewater for irrigation. Hence, there is a critical need to develop and implement innovative, feasible, and sustainable treatment solutions to secure the use of this alternative water source. This study proposes the integration of intensive treatment solutions and natural treatment systems, specifically, the combination of up-flow anaerobic sludge blanket reactor (UASB), anaerobic membrane bioreactor (AnMBR), constructed wetlands (CWs), and ultraviolet (UV) disinfection. For this purpose, a novel demo-scale plant was designed, constructed and implemented to test wastewater treatment and evaluate the capability of the proposed system to provide an effluent with a quality in compliance with the current European wastewater reuse regulatory framework. In addition, carbon-sequestration and energy analyses were conducted to assess the sustainability of the proposed treatment approach. This research confirmed that UASB rector can be employed for biogas production (2.5 L h−1) and energy recovery from organic matter degradation, but its effluent requires further treatment steps to be reused in agricultural irrigation. The AnMBR effluent complied with class A standards for E. coli, boasting a concentration of 0 CFU 100 mL−1, and nearly negligible TSS levels. However, further reduction of BOD5 (35 mg L−1) is required to reach water quality class A. CWs efficiently produced effluent with BOD5 below 10 mg L−1 and TSS close to 0 mg L−1, making it suitable for water reuse and meeting class A standards. Furthermore, CWs demonstrated significantly higher energy efficiency compared to intensive treatment systems. Nonetheless, the inclusion of a UV disinfection unit after CWs was required to attain water class B standards
Marco Parlapiano, Alessia Foglia, Massimiliano Sgroi, Michela Pisani, Paola Astolfi, Marica Mezzelani, Stefania Gorbi, Çağrı Akyol, Anna Laura Eusebi, Francesco Fatone, “Assessment of molecularly imprinted polymers for selective removal of diclofenac from wastewater by laboratory and pilot-scale adsorption tests”, Journal of Water Process Engineering, Volume 63, June 2024, 105467
Abstract: This study investigated the potential of Molecularly Imprinted Polymers (MIPs) to integrate schemes for wastewater reuse and to serve as effective adsorbent for the removal of a target emerging contaminant (i.e., diclofenac – DCF), after or within pilot scale anaerobic biological treatments. Batch tests were performed to evaluate the effect on DCF removal during anaerobic biological processes by enriching activated sludge of an Upflow Anaerobic Sludge Blanket (UASB) reactor (TSS =19.6 g/L), and an Anaerobic Membrane Bioreactor (AnMBR) (TSS = 120 mg/L) reactors with MIPs (3 mg/L). Therefore, tertiary treatments were investigated by columns adsorption tests that were performed first at lab scale using DCF (15 mg/L) solution in deionized water, and then in-site by treating the anaerobic permeate effluent from the AnMBR at pilot scale level (DCF 500 μg/L). Clogging or blockage of the column bed was not observed during these field tests, where the saturation process of MIPs was slower compared to laboratory tests that used deionized water. In addition, the empirical Thomas Model, Yoon-Nelson Model, Dose-Response Model and Adam Bohart Model showed very good fittings with the experimental data obtained during experiments performed with both synthetic water and anaerobic effluents showing their suitability for the description of breakthrough curves. Finally, it was observed that after regeneration the MIPs can be efficiently reused since adsorption capacity is sufficiently preserved.
A. Barron, J. Jamieson, N. Colombani, B.C. Bostick, P. Ortega-Tong, C. Sbarbati, M. Barbieri, M. Petitta, H. Prommer “Model-Based Analysis of Arsenic Retention by Stimulated Iron Mineral Transformation under Coastal Aquifer Conditions”, ACS ES&T Water, (June), 2024,
Abstract: A multitude of geochemical processes control the aqueous concentration and transport properties of trace metal contaminants such as arsenic (As) in groundwater environments. Effective As remediation, especially under reducing conditions, has remained a significant challenge. Fe(II) nitrate treatments are a promising option for As immobilization but require optimization to be most effective. Here, we develop a process-based numerical modeling framework to provide an in-depth understanding of the geochemical mechanisms controlling the response of As-contaminated sediments to Fe(II) nitrate treatment. The analyzed data sets included time series from two batch experiments (control vs treatment) and effluent concentrations from a flow-through column experiment. The reaction network incorporates a mixture of homogeneous and heterogeneous reactions affecting Fe redox chemistry. Modeling revealed that the precipitation of the Fe treatment caused a rapid pH decline, which then triggered multiple heterogeneous buffering processes. The model quantifies key processes for effective remediation, including the transfer of aqueous As to adsorbed As and the transformation of Fe minerals, which act as sorption hosts, from amorphous to more stable phases. The developed model provides the basis for predictions of the remedial benefits of Fe(II) nitrate treatments under varying geochemical and hydrogeological conditions, particularly in high-As coastal environments.
M. Schiavo, B.M.S. Giambastiani, N. Greggio, N. Colombani, M. Mastrocicco “Geostatistical assessment of groundwater arsenic contamination in the Padana Plain”, Science of the Total Environment, 931 (June), 2024, 172998
Abstract: Arsenic (As) in groundwater from natural and anthropogenic sources is one of the most common pollutants worldwide affecting people and ecosystems. A large dataset from >3600 wells is employed to spatially simulate the depth-averaged As concentration in phreatic and confined aquifers of the Padana Plain (Northern Italy). Results of in-depth geostatistical analysis via PCA and simulations within a Monte Carlo framework allow the understanding of the variability of As concentrations within the aquifers. The most probable As contaminated zones are located along the piedmont areas in the confined aquifers and in the lowland territories in the phreatic aquifers. The distribution of the As contaminated zones has been coupled with hydrogeological, geological, and geochemical information to unravel the sources and mechanisms of As release in groundwater. The reductive dissolution of Fe oxyhydroxides and organic matter mineralization under anoxic conditions resulted to be the major drivers of As release in groundwater. This phenomenon is less evident in phreatic aquifers, due to mixed oxic and reducing conditions. This large-scale study provides a probabilistic perspective on As contamination, e.g. quantifying the spatial probability of exceeding national regulatory limits, and to outline As major sources and drivers.
G. Busico, D. Fronzi, N. Colombani, M. Mastrocicco, A. Tazioli “Identification and quantification of nutrients sources in the Aspio watershed (Italy). Insight from geogenic mineralization and anthropogenic pressure”, Catena, 236 (March), 2024, 107759
Abstract: An accurate evaluation of river water quality could be challenging due to the complex hydrological and anthropogenic processes which affect its nature. Reliable water quality data are mandatory to identify long-term trends and regional variability at the watershed scale. In this study, a combined approach using time series, regression, and multivariate statistical analysis along with SWAT modelling was applied to identify the relevant hydrogeochemical processes and the nutrients sources within the Aspio watershed (Ancona, Italy). The analysis detected different processes: i) the geogenic origin of Cl and SO42-, ii) the heavy metals (Cu and Ni) and hydrocarbons pollution due to runoff from urban and industrial areas, and iii) the agricultural contribution of pesticides, nitrogen, and phosphorous. A SWAT model was implemented to quantify the nutrients load in the Aspio river. A calibration for streamflow, river sediment yield, and for nutrients load was obtained considering agricultural, urban, and wastewater treatment plant contributions. Agriculture and treated wastewater contributed to the overall nitrogen load only for 4% and 12% respectively, while the majority was due to leakage from urban sewage (84%). A scenario with only fertilizers’ load (excluding other sources) highlighted that nitrogen and phosphorous export from agricultural lands did not significatively impact the Aspio river. The spatial representation of runoff susceptibility also showed how the highest susceptibility for nitrogen and phosphorous loads is due to areas located close to urban settlements.
L. Lucchetti “A new twist in ferroelectric liquids”, Science, Vol 384, Issue 6700, pp. 1067-1068 (2024)
Abstract: Liquid crystals are of scientific interest because of their many potential applications in soft matter–based technologies. The most studied liquid crystal phase is the nematic (N), in which molecules possess orientational but not positional order. The recent discovery of the ferroelectric nematic (NF) phase, the polar variant of the N phase, demonstrated that liquid systems can have spontaneous polarization comparable to that of ferroelectric solid crystals. On page 1096 of this issue, Karcz et al. (1) report a ferroelectric nematic liquid crystal composed of achiral molecules in which strong dipolar interactions drive the spontaneous formation of a chiral phase. This demonstrates that chirality can emerge in achiral systems as a result of electrostatic interactions and that NF systems can exhibit spontaneous twist of molecular dipoles that minimizes electrostatic energy. Kumari et al. (2) also recently showed that, under proper conditions, the energetically favoured ground state configuration of NF liquid crystals is chiral.  

S. Marni, F. Caimi, R. Barboza, N. Clark, T. Bellini and L. Lucchetti “Fluid jets and polar domains, on the relationship between electromechanical instability and topology in ferroelectric nematic liquid crystal droplets”, Soft Matter,  (2024)
Abstract: Ferroelectric nematic liquid crystals are a class of recently discovered fluid materials formed by highly polar molecules that spontaneously align along a common direction, giving rise to a macroscopic polarization P. Since the polarization vector is locally collinear to the optical axis n, the study of the spatial patterns of n enables deducing the structure of P. We have carried on such topological study on ferroelectric nematic droplets confined between two solid ferroelectric substrates both when the droplet is in equilibrium and during a jet-emission phase that takes place when the solid surfaces become sufficiently charged. We find that in equilibrium the droplet splits in striped domains in which P has alternating directions. When these domains extend close to the droplets’ perimeter, P adopts a π-twisted structure to minimize accumulation of polarization charges. As the substrate surface charge is increased above threshold, fluid jets are emitted with a quasi-periodic pattern, a behaviour suggesting that their location is governed by an electrofluidic instability on the droplets’ rim, in turn indicating the absence of specific trigger points. Soon after their emission, the jet periodicity is lost; some jets retract while other markedly grow. In this second regime, jets that grow are those that more easily connect to polar domains with P along the jet axis. Occasionally, ejection of isolated spikes also occurs, revealing locations where polarization charges have accumulated because of topological patterns extending on length scales smaller than the typical domain size.
D. Puglia, F. Luzi, C. Tolisano, M. Rallini, D. Priolo, M. Brienza, F. Costantino, L. Torre, D. Del Buono, (2024). “Cellulose Nanocrystals and Lignin Nanoparticles Extraction from Lemna minor L.: Acid Hydrolysis of Bleached and Ionic Liquid-Treated Biomass”,  Polymers, 16(10), (May), 2024, 1395, 1-16.
Abstract: Using biomass to develop and obtain environmentally friendly and industrially applicable biomaterials is increasingly attracting global interest. Herein, cellulose nanocrystals (CNCs) and lignin nanoparticles (LNPs) were extracted from Lemna minor L., a freshwater free-floating aquatic species commonly called duckweed. To obtain CNCs and LNPs, two different procedures and biomass treatment processes based on bleaching or on the use of an ionic liquid composed of triethylammonium and sulfuric acid ([TEA][HSO4]), followed by acid hydrolysis, were carried out. Then, the effects of these treatments in terms of the thermal, morphological, and chemical properties of the CNCs and LNPs were assessed. The resulting nanostructured materials were characterized by using Fourier-transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) spectroscopy, thermo-gravimetric analysis (TGA), and scanning electron microscopy (SEM). The results showed that the two methodologies applied resulted in both CNCs and LNPs. However, the bleaching-based treatment produced CNCs with a rod-like shape, length of 100–300 nm and width in the range of 10–30 nm, and higher purity than those obtained with ILs that were spherical in shape. In contrast, regarding lignin, IL made it possible to obtain spherical nanoparticles, as in the case of the other treatment, but they were characterized by higher purity and thermal stability. In conclusion, this research highlights the possibility of obtaining nanostructured biopolymers from an invasive aquatic species that is largely available in nature and how it is possible, by modifying experimental procedures, to obtain nanomaterials with different morphological, purity, and thermal resistance characteristics.  
Mandolesi, S., Naspetti, S., Arsenos, G., Caramelle-Holtz E., Latvala T., Martin-Collado D., Orsini S., Ozturk, E., Zanoli, R. “Consumer attitudes, motivations and barriers towards sheep and goat dairy products”, International Journal of Gastronomy and Food Science, June 2024, 36, 100917
Abstract: Sheep and goat dairy products are part of the culinary tradition of most European countries. The paper explores consumers’ perceptions and attitudes towards sheep and goat dairy products within seven European countries. A combination of focus group discussions and laddering interviews were used. Results showed that most consumers perceived those products as a speciality food with a unique taste that can be perceived as good or bad. Perceived quality, naturality and healthiness are the dominant motivational structures, while value-for-money is a secondary concern. More focus on communicating the hedonic dimension and positive health-related messages may increase consumers’ interest and acceptance.
Ruschioni, S., Daniele D., Tulli, F.; Zarantoniello M.; Cardinaletti G.; Corsi L.; Olivotto I.; Basili, D. Naspetti S.; Truzzi C.; Isidoro N.; Riolo, P. “Evaluation of Growth Performance and Environmental Impact of Hermetia illucens Larvae Reared on Coffee Silverskins Enriched with Schizochytrium limacinum or Isochrysis galbana Microalgae ”, Animals, Volume 14, Issue 4, February 2024, Article number 609
Abstract: Hermetia illucens is a promising insect due to its ability to convert low-value substrates as food chain by-products into highly nutritious feed. Its feeding and nutrition are important issues. The aim of this work was to investigate the effect of different substrates consisting of coffee silverskin, a by-product of the roasting process, enriched with different inclusions of microalgae (5%, 10%, 20%, and 25%), Schizochytrium limacinum, and Isochrysis galbana, combined with the assessment of environmental sustainability by LCA. In general, the addition of microalgae led to an increase in larval growth performance due to the higher content of protein and lipids, although S. limacinum showed the best results with respect to larvae fed with coffee silverskin enriched with I. galbana. A higher prepupal weight was observed in larvae fed with 10%, 20%, and 25% S. limacinum; shorter development times in larvae fed with 25% of both S. limacinum and I. galbana; and a higher growth rate in larvae fed with 25% S. limacinum. The 10% S. limacinum inclusion was only slightly different from the higher inclusions. Furthermore, 10% of S. limacinum achieved the best waste reduction index. The greater the inclusion of microalgae, the greater the environmental impact of larval production. Therefore, the addition of 10% S. limacinum appears to be the best compromise for larval rearing, especially considering that a higher inclusion of microalgae did not yield additional benefits in terms of the nutritional value of H. illucens prepupae. © 2024 by the authors.
N. Czerwinska, C. Giosuè, I. Matos, S. Sabbatini, M. L. Ruello, M. Bernardo N. “Development of activated carbons derived from wastes: coffee grounds and olive stones as potential porous materials for air depollution”, Science of the Total Environment, 914 (January, n.169898), 2024, pp.1-17.
Abstract:  Agro-industrial byproducts and food waste necessitate an environmentally friendly way of reducing issues related to their disposal; it is also necessary to recover as much new raw material from these resources as possible, especially when we consider their potential usage as a precursor for preparing depolluting materials, such as activated carbon. In this work, coffee grounds and olive stones were chosen as precursors and the adsorption capacity of the obtained porous carbons for volatile organic compounds (VOCs) was studied. Microporous activated carbons (ACs) were prepared using chemical (K2CO3) and physical (CO2) activation. The influence of the activation process, type, and time of activation was also investigated. Measurements of VOCs adsorption were performed, and methyl–ethyl–ketone (MEK) and toluene were chosen as the model pollutants. The surface areas and total pore volumes of 1487 m2/g and 0.53 cm3/g and 870 m2/g and 0.22 cm3/g for coffee ground carbons and olive stone carbons, respectively, were obtained via chemical activation, whereas physical activation yielded values of 716 m2/g and 0.184 cm3/g and 778 cm2 g􀀀 1 and 0.205 cm3/g, respectively. As expected, carbons without activation (biochars) showed the smallest surface area, equal to 331 m2/g and 251 m2/g, and, hence, the lowest adsorption capacity. The highest adsorption capacity of MEK (3210 mg/g) and toluene (2618 mg/g) was recorded for chemically activated coffee grounds. Additionally, from the CO2 isotherms recorded at a low pressure (0.03 bar) and 0 ◦C, the maximum CO2 adsorption capacity was equal to 253 mg/g.
Q. Maqbool, I. Cavallini, N. Lasemi, S. Sabbatini, F. Tittarelli, G. Rupprechter “Waste- Valorized Nanowebs for Crystal Violet Removal from Water”, Small Science, 4 (February), 2024, 2300286 (1-12)
Abstract: Lightweight, metal-free, sustainable, and reusable adsorbent materials are of paramount significance in addressing the challenges of wastewater treatment. Accordingly, semi-crystalline nanocellulose (NC) is extracted from tissue paper waste and used to modify polyacrylonitrile (PAN) to produce electrospun nanowebs with strand diameters from ≈180–300 nm. The incorporation of NC into PAN is confirmed by infrared and Raman spectroscopy and X-Ray diffraction. When tested for crystal violet (CV) adsorption, NC-modified PAN (20% NC@PAN) exhibits the highest CV removal capacity, achieving 91–94% removal over three cycles each, demonstrating exceptional recyclability. In contrast, unmodified PAN significantly decreases in CV adsorption capacity (from 59% to 48% in the third cycle), possibly due to an increased (≈36%) nanofiber diameter. The adsorption kinetics, exhibiting pseudo-second order, interparticle (in between nanofibers) diffusion, and Elovich kinetic models emphasize the role of multilayer CV adsorption through reversible chemical interactions. Confocal micro-Raman spectroscopy unveils a multifaceted CV adsorption mechanism, suggesting both surface and multilayer diffusion, with NC-enhancing interactions. These findings demonstrate the potential of NC-modified PAN nanowebs as effective and environmentally sustainable adsorbents for removing CV from aqueous solutions, suggesting promising practical applications.
Q.Maqbool, O. Favoni, T. Wicht, N. Lasemi, S. Sabbatini, M. Stoger-Pollach, M. L. Ruello, F. Tittarelli, G, Rupprechter, “Highly Stable Self-Cleaning Paints Based on Waste-Valorized PNCDoped TiO2 Nanoparticles”, ACS Catalysis, 14 (March), 2024, 4820-4834
Abstract: Adding photocatalytically active TiO2 nanoparticles (NPs) to polymeric paints is a feasible route toward self-cleaning coatings. While paint modification by TiO2-NPs may improve photoactivity, it may also cause polymer degradation and release of toxic volatile organic compounds. To counterbalance adverse effects, a synthesis method for nonmetal (P, N, and C)-doped TiO2-NPs is introduced, based purely on waste valorization. PNC-doped TiO2-NP characterization by vibrational and photoelectron spectroscopy, electron microscopy, diffraction, and thermal analysis suggests that TiO2-NPs were modified with phosphate (P_O), imine species (R_N-R), and carbon, which also hindered the anatase/rutile phase transformation, even upon 700 °C calcination. When added to water-based paints, PNC-doped TiO2-NPs achieved 96% removal of surface-adsorbed pollutants under natural sunlight or UV, paralleled by stability of the paint formulation, as confirmed by micro-Fourier transform infrared (FTIR) surface analysis. The origin of the photoinduced self-cleaning properties was rationalized by three-dimensional (3D) and synchronous photoluminescence spectroscopy, indicating that the dopants led to 7.3 times stronger inhibition of photoinduced e/h+ recombination when compared to a benchmark P25 photocatalyst.
E. Mohebbi, E. Pavoni, C. Minnelli, R. Galeazzi, G. Mobbili, S. Sabbatini, P. Stipa, M. M, Seyyed Fakhrabadi, E. Laudadio, “Adsorption of Polylactic-co-Glycolic Acid on Zinc Oxide Systems: A Computational Approach to Describe Surface Phenomena”, Nanomaterials, 14 (April), 2024, 687
Abstract: Zinc oxide and polylactic-co-glycolic acid (ZnO-PLGA) nanocomposites are known to exhibit different biomedical applications and antibacterial activity, which could be beneficial for adding to wound dressings after different surgeries. However, possible cytotoxic effects along with various unexpected activities could reduce the use of these prominent systems. This is correlated to the property of ZnO, which exhibits different polymeric forms, in particular, wurtzite, zinc-blende, and rocksalt. In this study, we propose a computational approach based on the density functional theory to investigate the properties of ZnO-PLGA systems in detail. First, three different stable polymorphs of ZnO were considered. Subsequently, the abilities of each system to absorb the PLGA copolymer were thoroughly investigated, taking into account the modulation of electrical, optical, and mechanical properties. Significant differences between ZnO and PLGA systems have been found; in this study, we remark on the potential use of these models and the necessity to describe crucial surface aspects that might be challenging to observe with experimental approaches but which can modulate the performance of nanocomposites.
  Federica Matteucci, Marta Ferrati, Eleonora Spinozzi, Alessia Piergentili, Fabio Del Bello, Gianfabio Giorgioni, Leonardo Sorci, Riccardo Petrelli and Loredana Cappellacci, “Synthesis, Biological, and Computational Evaluations of Conformationally Restricted NAD-Mimics as Discriminant Inhibitors of Human NMN-Adenylyltransferase Isozymes”, Pharmaceuticals, Volume 17, June 2024, 739
Abstract: Nicotinamide adenine dinucleotide (NAD) cofactor metabolism plays a significant role in cancer development. Tumor cells have an increased demand for NAD and ATP to support rapid growth and proliferation. Limiting the amount of available NAD by targeting critical NAD biosynthesis enzymes has emerged as a promising anticancer therapeutic approach. In mammals, the enzyme nicotinamide/nicotinic acid adenylyltransferase (NMNAT) catalyzes a crucial downstream reaction for all known NAD synthesis routes. Novel nicotinamide/nicotinic acid adenine dinucleotide (NAD/NaAD) analogues 1–4, containing a methyl group at the ribose 2′-C and 3′-C-position of the adenosine moiety, were synthesized as inhibitors of the three isoforms of human NMN-adenylyltransferase, named hNMNAT-1, hNMNAT-2, and hNMNAT-3. An NMR-based conformational analysis suggests that individual NAD-analogues (1–4) have distinct conformational preferences. Biological evaluation of dinucleotides 1–4 as inhibitors of hNMNAT isoforms revealed structural relationships between different conformations (North-anti and South-syn) and enzyme-inhibitory activity. Among the new series of NAD analogues synthesized and tested, the 2′-C-methyl-NAD analogue 1 (Ki = 15 and 21 µM towards NMN and ATP, respectively) emerged as the most potent and selective inhibitor of hNMNAT-2 reported so far. Finally, we rationalized the in vitro bioactivity and selectivity of methylated NAD analogues with in silico studies, helping to lay the groundwork for rational scaffold optimization.
O. Roig, S. Summa, C. Pardal, A. Isalgue, C. Di Perna, F. Stazi, Opaque ventilated façades: Energy performance for different main walls and claddings, Energy and Buildings, Volume 314, 2024, 114280, ISSN 0378-7788,
Abstract: Ventilated façades can reduce heat gains through the opaque envelope of buildings, and consequently help to lower the cooling energy demand and the relative greenhouse gas emissions. However, the influence of the design features and climatic variables on their energy performance is not known enough. In this article, the influence of different parameters of the ventilated façade has been assessed. The cladding material, the relative position between mass and thermal insulation in the main wall, the air cavity geometry, and the open/closed joint configurations have been evaluated through a numerical calculation with a model that considers all these parameters, validated with experimental data. It has been observed that, in summer conditions, the best strategy to prevent heat gains is to block the energy in the outermost layers. This suggests adopting non-thermal conductor materials for claddings and the insulation of the main wall on the outer layer. Higher cavities imply a reduction of the ventilation benefits; the air remains more time in the cavity, and thus heat fluxes per unit façade area increase. On the contrary, lower air cavities allow more fresh air entrances from outside, as occurs for open joint claddings, reducing net heat gains. Additionally, widening the air cavity, up to 10 cm, results in lower average heat flux. All these different façade configurations are compared in a cradle-to-gate environmental impact assessment demonstrating that the lowest energy-demanding solution during the service life might not be the best one in the whole life cycle, thus a deeper study is needed.
Fronzi Davide, Narang Gagan, Galdelli Alessandro, Pepi Alessandro, Mancini Adriano, Tazioli Alberto “Towards Groundwater-Level Prediction Using Prophet Forecasting Method by Exploiting a High-Resolution Hydrogeological Monitoring System”, Water, 16 (1), 2024, 152
Abstract: Forecasting of water availability has become of increasing interest in recent decades, especially due to growing human pressure and climate change, affecting groundwater resources towards a perceivable depletion. Numerous research papers developed at various spatial scales successfully investigated daily or seasonal groundwater level prediction starting from measured meteorological data (i.e., precipitation and temperature) and observed groundwater levels, by exploiting data-driven approaches. Barely a few research combine the meteorological variables and groundwater level data with unsaturated zone monitored variables (i.e., soil water content, soil temperature, and bulk electric conductivity), and-in most of these-the vadose zone is monitored only at a single depth. Our approach exploits a high spatial-temporal resolution hydrogeological monitoring system developed in the Conero Mt. Regional Park (central Italy) to predict groundwater level trends of a shallow aquifer exploited for drinking purposes. The field equipment consists of a thermo-pluviometric station, three volumetric water content, electric conductivity, and soil temperature probes in the vadose zone at 0.6 m, 0.9 m, and 1.7 m, respectively, and a piezometer instrumented with a permanent water-level probe. The monitored period started in January 2022, and the variables were recorded every fifteen minutes for more than one hydrologic year, except the groundwater level which was recorded on a daily scale. The developed model consists of three “virtual boxes” (i.e., atmosphere, unsaturated zone, and saturated zone) for which the hydrological variables characterizing each box were integrated into a time series forecasting model based on Prophet developed in the Python environment. Each measured parameter was tested for its influence on groundwater level prediction. The model was fine-tuned to an acceptable prediction (roughly 20% ahead of the monitored period). The quantitative analysis reveals that optimal results are achieved by expoiting the hydrological variables collected in the vadose zone at a depth of 1.7 m below ground level, with a Mean Absolute Error (MAE) of 0.189, a Mean Absolute Percentage Error (MAPE) of 0.062, a Root Mean Square Error (RMSE) of 0.244, and a Correlation coefficient of 0.923. This study stresses the importance of calibrating groundwater level prediction methods by exploring the hydrologic variables of the vadose zone in conjunction with those of the saturated zone and meteorological data, thus emphasizing the role of hydrologic time series forecasting as a challenging but vital aspect of optimizing groundwater management.