Elliptic flow of charged particles in Pb-Pb collisions at sqrt[S(NN)] = 2.76 TeV

We report the first measurement of charged particle elliptic flow in Pb-Pb collisions at sqrt[S(NN)] =2.76 TeV with the ALICE detector at the CERN Large Hadron Collider. The measurement is performed in the central pseudorapidity region (|η|<0.8) and transverse momentum range 0.2

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Ebselen and Analogues: Pharmacological Properties and Synthetic Strategies for Their Preparation

Ebselen is the leader of selenorganic compounds, and starting from its identification as mimetic of the key antioxidant enzyme glutathione peroxidase, several papers have appeared in literature claiming its biological activities. It was the subject of several clinical trials and it is currently in clinical evaluation for the treatment of COVID-19 patients. Given our interest in the synthesis and pharmacological evaluation of selenorganic derivatives with this review, we aimed to collect all the papers focused on the biological evaluation of ebselen and its close analogues, covering the timeline between 2016 and most of 2021. Our analysis evidences that, even if it lacks specificity when tested in vitro, being able to bind to every reactive cysteine, it proved to be always well tolerated in vivo, exerting no sign of toxicity whatever the administered doses. Besides, looking at the literature, we realized that no review article dealing with the synthetic approaches for the construction of the benzo[d][1,2]-selenazol-3(2H)-one scaffold is available; thus, a section of the present review article is completely devoted to this specific topic.     

Nuclear Magnetic Resonance Metabolomics with Double Pulsed-Field-Gradient Echo and Automatized Solvent Suppression Spectroscopy for Multivariate Data Matrix Applied in Novel Wine and Juice Discriminant Analysis

The quality of foods has led researchers to use various analytical methods to determine the amounts of principal food constituents; some of them are the NMR techniques with a multivariate statistical analysis (NMR-MSA). The present work introduces a set of NMR-MSA novelties. First, the use of a double pulsed-field-gradient echo (DPFGE) experiment with a refocusing band-selective uniform response pure-phase selective pulse for the selective excitation of a 5–10-ppm range of wine samples reveals novel broad ¹H resonances. Second, an NMR-MSA foodomics approach to discriminate between wine samples produced from the same Cabernet Sauvignon variety fermented with different yeast strains proposed for large-scale alcohol reductions. Third a comparative study between a nonsupervised Principal Component Analysis (PCA), supervised standard partial (PLS-DA), and sparse (sPLS-DA) least squares discriminant analysis, as well as orthogonal projections to a latent structures discriminant analysis (OPLS-DA), for obtaining holistic fingerprints. The MSA discriminated between different Cabernet Sauvignon fermentation schemes and juice varieties (apple, apricot, and orange) or juice authentications (puree, nectar, concentrated, and commercial juice fruit drinks). The new pulse sequence DPFGE demonstrated an enhanced sensitivity in the aromatic zone of wine samples, allowing a better application of different unsupervised and supervised multivariate statistical analysis approaches.     

Who's talking first? Consensus or lack thereof in coevolving opinion formation models

We investigate different opinion formation models on adaptive network topologies. Depending on the dynamical process, rewiring can either (i) lead to the elimination of interactions between agents in different states, and accelerate the convergence to a consensus state or break the network in noninteracting groups or (ii), counterintuitively, favor the existence of diverse interacting groups for exponentially long times. The mean-field analysis allows us to elucidate the mechanisms at play. Strikingly, allowing the interacting agents to bear more than one opinion at the same time drastically changes the model's behavior and leads to fast consensus.     

Fast Exfoliation and Functionalisation of Two‐Dimensional Crystalline Carbon Nitride by Framework Charging

Two‐dimensional (2D) layered graphitic carbon nitride (gCN) nanosheets offer intriguing electronic and chemical properties. However, the exfoliation and functionalisation of gCN for specific applications remain challenging. We report a scalable one‐pot reductive method to produce solutions of single‐ and few‐layer 2D gCN nanosheets with excellent stability in a high mass yield (35 %) from polytriazine imide. High‐resolution imaging confirmed the intact crystalline structure and identified an AB stacking for gCN layers. The charge allows deliberate organic functionalisation of dissolved gCN, providing a general route to adjust their properties.     

Energy balance in dense microemulsions

A water-in-oil microemulsion composed of water, AOT and decane with volume fraction φ=0.50 and molar ratio X=40.8 was analysed by DSC. The percolation and the bicontinuous transitions as well as the melting endotherms and the freezing exotherms were measured. The main attention was focussed on the system energy balance. It was found that, by freezing the samples after the occurrence of the percolative transition, the total heat released is significantly less than the heat absorbed in the melting endotherms. A simple geometrical model was used as an analysis tool of the aforementioned energy difference. Since the system studied exhibits a percolative transition of dynamic type, on approaching the percolation threshold temperature (T≤T _p) and a static percolation for T≥T _p, the structural change from the connecting water-droplet-cluster to a connecting water channel was schematised in the model as a change from a sphere-necklace to a water-cylindrical channel of equal volume and equal length. The surface energy associated with the formation of the two different geometrical surfaces was evaluated and the amount of saved energy compared with the experimentally measured one.     

Aquation of the ruthenium-based anticancer drug NAMI-A: a density functional study

We carried out density functional theory (DFT) calculations to investigate the thermodynamics and the kinetics of the double aquation reaction of the anticancer drug NAMI-A. Three explicit water molecules were included in the calculations to improve the PB solvation energies. Our calculations show that the chloride substitution reactions on the considered Ru(III) octahedral complex follow a dissociative interchange mechanism, I(d), passing through a loose heptacoordinate transition state. We calculated an activation enthalpy and free energy for the first aquation step of 101.5 and 103.7 kJ mol(-1), respectively, values that are in good agreement with the available experimental results. The activation enthalpy and free energy for the second aquation step were found significantly higher, 118.7 and 125.0 kJ mol(-1), again in agreement with the experimental evidence indicating a slower rate for the second aquation.     

Concentration as the switch for chiral recognition in biomembrane models

Chiral recognition was observed in a biomembrane model. Micellar aggregates formed by enantiopure N-alkyl-N,N-dimethyl-N-(1-phenyl)ethylammonium bromide were in fact able to convert the racemic mixture of bilirubin-IXalpha into an enantiomerically enriched mixture. The stereochemical preference and the extent of enantiomeric enrichment depend on the length of the hydrophobic portion of the surfactant and on the concentration conditions, and changes in the stereochemical bias are reversible.