Caulobacter segnis Dioxygenase CsO2: A Practical Biocatalyst for Stilbenoid Ozonolysis

Ozonolysis is a useful as well as dangerous reaction for performing alkene cleavage. On the other hand, enzymes are considered a more sustainable and safer alternative. Among them, Caulobacter segnis dioxygenase (CsO2) known so far for its ability to catalyze the coenzyme-free oxidation of vinylguaiacol into vanillin, was selected and its substrate scope evaluated towards diverse natural and synthetic stilbenoids. Under optimized conditions, CsO2 catalyzed the oxidative cleavage of the C=C double bonds of various trans-stilbenes, providing that a hydroxyl moiety was necessary in para-position of the phenyl group (e. g., resveratrol and its derivatives) for the reaction to take place, which was confirmed by modelling studies. The reactions occurred rapidly (0.5–3 h) with high conversions (95–99 %) and without formation of by-products. The resveratrol biotransformation was carried out on 50–mL scale thus confirming the feasibility of the biocatalytic system as a preparative method.     

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes of lanthanide single-atom magnets. Dy and Ho atoms adsorbed on BaO(100) thin films on Pt(100) are characterized and compared with previous results for the same two elements on MgO/Ag(100). Dy shows hysteresis in magnetic fields up to ≈3.5 T and long spin lifetime, exceeding 300 s at 2.5 K and 0.5 T. Dy displays superior magnetic stability on the bridge site than on the top-O site. Surprisingly, Ho shows paramagnetism, as opposed to its long spin lifetime on MgO. These differences originate from the local surface distortions induced by the adatoms. On MgO, minimal distortions involve only the closest O atoms, while, on BaO, they affect both the closest anions and cations. This trend reflects the decrease of the lattice energy along the series of the alkaline earth oxides, going from MgO to BaO. This study represents a step ahead in the understanding of the factors determining the spin dynamics of surface-adsorbed single-atom magnets in order to achieve their operation as qubits and memories.     

Morphology, structure and properties of a poly(1-butene)/montmorillonite nanocomposite

A specifically formulated nanocomposite based on isotactic poly(1-butene) (PB) and montmorillonite was studied, by wide angle X-ray diffraction (WAXD), small angle X-ray scattering (SAXS), transmission electron microscopy (TEM) and polarized light optical microscopy, investigating the polymorphism of the polymer, and examining the interaction between PB and the silicate. Montmorillonite was found to disrupt the ordered morphology of the polymer, determining a dramatic increase in the rate of the II→I phase transition. Interaction between polymer and clay was studied by TEM and SAXS also under a quantitative point of view. A significant enhancement of physical-mechanical properties was observed, even though exfoliation did not occur, but just a slight intercalation and a reduction in the size of tactoids.     

Effect of biological and chemical oxidation on the removal of estrogenic compounds (NP and BPA) from wastewater: an integrated assessment procedure

A major source of the wide presence of EDCs (Endocrine Disrupting Compounds) in water bodies is represented by direct/indirect discharge of sewage. Recent scientific literature reports data about their trace concentration in water, sediments and aquatic organisms, as well as removal efficiencies of different wastewater treatment schemes. Despite the availability of a huge amount of data, some doubts still persist due to the difficulty in evaluating synergistic effects of trace pollutants in complex matrices. In this paper, an integrated assessment procedure was used, based on chemical and biological analyses, in order to compare the performance of two full scale biological wastewater treatment plants (either equipped with conventional settling tanks or with an ultrafiltration membrane unit) and tertiary ozonation (pilot scale).Nonylphenol and bisphenol A were chosen as model EDCs, together with the parent compounds mono- and di-ethoxylated nonylphenol (quantified by means of GC-MS). Water estrogenic activity was evaluated by applying the human breast cancer MCF-7 based reporter gene assay. Process parameters (e.g., sludge age, temperature) and conventional pollutants (e.g., COD, suspended solids) were also measured during monitoring campaigns.Conventional activated sludge achieved satisfactory removal of both analytes and estrogenicity. A further reduction of biological activity was exerted by MBR (Membrane Biological Reactor) as well as ozonation; the latter contributed also to decrease EDC concentrations.     

Guidelines and recommendations for indoor use of fuel cells and hydrogen systems

Hydrogen energy applications often require that systems are used indoors (e.g., industrial trucks for materials handling in a warehouse facility, fuel cells located in a room, or hydrogen stored and distributed from a gas cabinet). It may also be necessary or desirable to locate some hydrogen system components/equipment inside indoor or outdoor enclosures for security or safety reasons, to isolate them from the end-user and the public, or from weather conditions.Using of hydrogen in confined environments requires detailed assessments of hazards and associated risks, including potential risk prevention and mitigation features. The release of hydrogen can potentially lead to the accumulation of hydrogen and the formation of a flammable hydrogen-air mixture, or can result in jet-fires. Within Hyindoor European Project, carried out for the EU Fuel Cells and Hydrogen Joint Undertaking safety design guidelines and engineering tools have been developed to prevent and mitigate hazardous consequences of hydrogen release in confined environments. Three main areas are considered: Hydrogen release conditions and accumulation, vented deflagrations, jet fires and including under-ventilated flame regimes (e.g., extinguishment or oscillating flames and steady burns). Potential RCS recommendations are also identified.     

Mathematical foundations of moral preferences

One-shot anonymous unselfishness in economic games is commonly explained by social preferences, which assume that people care about the monetary pay-offs of others. However, during the last 10 years, research has shown that different types of unselfish behaviour, including cooperation, altruism, truth-telling, altruistic punishment and trustworthiness are in fact better explained by preferences for following one''s own personal norms—internal standards about what is right or wrong in a given situation. Beyond better organizing various forms of unselfish behaviour, this moral preference hypothesis has recently also been used to increase charitable donations, simply by means of interventions that make the morality of an action salient. Here we review experimental and theoretical work dedicated to this rapidly growing field of research, and in doing so we outline mathematical foundations for moral preferences that can be used in future models to better understand selfless human actions and to adjust policies accordingly. These foundations can also be used by artificial intelligence to better navigate the complex landscape of human morality.     

Analyzing and Tracking Burning Structures in Lean Premixed Hydrogen Flames

This paper presents topology-based methods to robustly extract, analyze, and track features defined as subsets of isosurfaces. First, we demonstrate how features identified by thresholding isosurfaces can be defined in terms of the Morse complex. Second, we present a specialized hierarchy that encodes the feature segmentation independent of the threshold while still providing a flexible multiresolution representation. Third, for a given parameter selection, we create detailed tracking graphs representing the complete evolution of all features in a combustion simulation over several hundred time steps. Finally, we discuss a user interface that correlates the tracking information with interactive rendering of the segmented isosurfaces enabling an in-depth analysis of the temporal behavior. We demonstrate our approach by analyzing three numerical simulations of lean hydrogen flames subject to different levels of turbulence. Due to their unstable nature, lean flames burn in cells separated by locally extinguished regions. The number, area, and evolution over time of these cells provide important insights into the impact of turbulence on the combustion process. Utilizing the hierarchy, we can perform an extensive parameter study without reprocessing the data for each set of parameters. The resulting statistics enable scientists to select appropriate parameters and provide insight into the sensitivity of the results with respect to the choice of parameters. Our method allows for the first time to quantitatively correlate the turbulence of the burning process with the distribution of burning regions, properly segmented and selected. In particular, our analysis shows that counterintuitively stronger turbulence leads to larger cell structures, which burn more intensely than expected. This behavior suggests that flames could be stabilized under much leaner conditions than previously anticipated.     

1923 Gleno Dam Break: Case Study and Numerical Modeling

On the morning of December 1, 1923, the Gleno Dam (located in the Central Italian Alps) suddenly collapsed a few days after the first complete reservoir filling. Nearly 4.5×106??m3 of water was released. The consequent inundation caused significant destruction along the downstream valley and a death toll of at least 356 lives. This failure is the only historical case of dam break caused by structural deficiencies that has occurred in Italy. As a result, it has deeply influenced the evolution of Italian regulations regarding dam design and hydraulic risk evaluation. However, in spite of its relevance, this event has never been characterized from a hydraulic standpoint. This paper reports the main information obtained from the analysis of a vast amount of historical documents regarding the Gleno Dam break to set up a case study useful for validating dam-break models in mountain settings. Moreover, it presents the main results of one-dimensional (1D) modeling of the dam break wave propagation accomplished with a first-order finite volume numerical scheme recently proposed in the literature for field applications. The overall effectiveness and reliability of the model are evaluated for this case characterized by very irregular topography. Finally, the practical relevance of several choices that the numerical reconstruction of this kind of event demands is tested.     

Parallel Computation of the Topology of Level Sets

This paper introduces two efficient algorithms that compute the Contour Tree of a three-dimensional scalar field F and its augmented version with the Betti numbers of each isosurface. The Contour Tree is a fundamental data structure in scientific visualization that is used to pre-process the domain mesh to allow optimal computation of isosurfaces with minimal overhead storage. The Contour Tree can also be used to build user interfaces reporting the complete topological characterization of a scalar field, as shown in Figure~\ref{fig:top}. Data exploration time is reduced since the user understands the evolution of level set components with changing isovalue. The Augmented Contour Tree provides even more accurate information segmenting the range space of the scalar field into regions of invariant topology. The exploration time for a single isosurface is also improved since its genus is known in advance. Our first new algorithm augments any given Contour Tree with the Betti numbers of all possible corresponding isocontours in linear time with the size of the tree. Moreover, we show how to extend the scheme introduced in [3] with the Betti number computation without increasing its complexity. Thus, we improve on the time complexity in our previous approach from O(m log m) to O(n log n + m), where m is the number of cells and n is the number of vertices in the domain of F. Our second contribution is a new divide-and-conquer algorithm that computes the Augmented Contour Tree with improved efficiency. The approach computes the output Contour Tree by merging two intermediate Contour Trees and is independent of the interpolant. In this way we confine any knowledge regarding a specific interpolant to an independent function that computes the tree for a single cell. We have implemented this function for the trilinear interpolant and plan to replace it with higher-order interpolants when needed. The time complexity is O(n + t log n), where t is the number of critical points of F. For the first time we can compute the Contour Tree in linear time in many practical cases where t = O(n ^1–ε). We report the running times for a parallel implementation, showing good scalability with the number of processors.     

Cytogenetic biomonitoring in traffic police workers: micronucleus test in peripheral blood lymphocytes

Atmospheric pollution represents a relevant environmental hazard which has been associated with considerable excess mortality, morbidity, and increased rates of respiratory diseases in humans. To date, more than 3,000 environmental chemical compounds have been identified in the ambient atmosphere, including a variety of mutagenic and/or carcinogenic agents, such as polycyclic aromatic hydrocarbons (PAHs), aromatic amines, and heterocyclic compounds. Positive associations between cytogenetic markers and airborne levels of PAHs have been reported by experimental and human studies. Traffic has been implicated as the major determinant for the concentration of PAHs and, therefore, for the genotoxic activity of urban air. A biomonitoring study has been conducted in 82 italian traffic police workers exposed to air pollutants and 34 control subjects (matched by age, gender, and smoking habits) not exposed to traffic pollutants. The aim of this study was to assess the cytogenetic effects, such as micronucleus frequency in peripheral blood lymphocytes, and to estimate the association with individual exposure to PAH. Statistical analysis of the frequency of micronuclei in binucleated cells showed higher mean levels in referent subjects (4.03%) than in traffic police officers (3.73%). Smoking showed no effect on the frequency of micronuclei. The study failed to detect any association between micronucleus frequency and individual level of benzo(a)pyrene, considered a marker of exposure to PAHs. These findings indicate that exposure to urban air pollutants does not result in increased levels of micronuclei in peripheral white blood cells.