Halogen Bonding Assembles Anion⋅⋅⋅Anion Architectures in Non-centrosymmetric Iodate and Bromate Crystals

Single crystal X-ray diffraction of iodate and bromate salts shows that the I and Br atoms in IO₃⁻ and BrO₃⁻ anions form short and linear O−I/Br ⋅⋅⋅ O contacts with the O atoms of nearby anions. Non-centrosymmetric systems are formed wherein anions are orderly aligned into supramolecular 1D and 2D networks. Theoretical evidences, namely the outcome of QTAIM and NCIplot studies, prove the attractive nature of these contacts and the ability of iodate and bromate anions to act as robust halogen bond (HaB) donors. The HaB is proposed as a general and effective assisting tool to control the architecture of acentric iodate salts.     

Electron Transfer in Peptides: On the Formation of Silver Nanoparticles

Some microorganisms perform anaerobic mineral respiration by reducing metal ions to metal nanoparticles, using peptide aggregates as medium for electron transfer (ET). Such a reaction type is investigated here with model peptides and silver as the metal. Surprisingly, Ag⁺ ions bound by peptides with histidine as the Ag⁺‐binding amino acid and tyrosine as photoinducible electron donor cannot be reduced to Ag nanoparticles (AgNPs) under ET conditions because the peptide prevents the aggregation of Ag atoms to form AgNPs. Only in the presence of chloride ions, which generate AgCl microcrystals in the peptide matrix, does the synthesis of AgNPs occur. The reaction starts with the formation of 100 nm Ag@AgCl/peptide nanocomposites which are cleaved into 15 nm AgNPs. This defined transformation from large nanoparticles into small ones is in contrast to the usually observed Ostwald ripening processes and can be followed in detail by studying time‐resolved UV/Vis spectra which exhibit an isosbestic point.     

Antioxidant capacity and antibacterial activity from Annona cherimola phytochemicals by ultrasound-assisted extraction and its comparison to conventional methods

In recent years, the food, pharmacy, and cosmetic industries have focused on the search of natural compounds with antimicrobial and antioxidant properties; commonly, these compounds are obtained from Kingdom plantae. The aim of the present work is comparing antibacterial and antioxidant capacity of Annona cherimola Mill leaves, using different extraction methods. The ultrasound assisted extraction technique (UAE) was compared with conventional techniques: Soxhlet and maceration. Water and ethanol were used as solvents for leaves extractions performed with these three methods. The main acetogenins reported in Annona cherimola Mill and Annona muricata L. species were simulated using the functional hybrid B3LYP and to confirm its presence, analysis of the compound composition was performed using FT-IR, UV–Vis and HPLC. Total phenolics (TP) and flavonoids (TF) were determined by spectroscopy techniques and novel Differential Pulse Voltammetry (DPV) electrochemical technique. Total Antioxidant Capacity (TAC) of the extracts was measured, using the DPPH, FRAP and CUPRAC techniques. The highest antioxidant content was found in the Soxhlet water extracts; even so, the UAE technique presented an attractive alternative due to considerable reduction in extraction time, which was greater than 99%, and possible selectivity in compounds extraction. Finally, antibacterial activity of the extracts was evaluated, obtaining the best results against gram-positive bacteria using UAE water extract. In this way, the UAE technique presents an excellent extraction option due to the considerable reduction in time and energy, as well as the increase in antibacterial activity.     

The slagging propensity of Zn-rich scrap tyre ash in reducing environments consisting of CO and CO2 and its promotion of the slagging of Si-rich coal ash

This study includes a comprehensive investigation on the ash slagging characteristics of zinc (Zn)-rich tyre ash and its interaction with silica (Si)-rich coal ash blended at different ratios in a 5% CO in CO₂ reducing environment. Such an environment is expected to occur near the burner in a combustor, as well as serves as a fundamental study on the slagging propensity upon the effect of CO, which is a principal reducing agent in a gasifier. An approach consisting of experimental studies using modified inclined plane (M-IP) methodology, advanced analytical techniques including the scanning electron microscopy (SEM) and x-ray photoelectron (XPS) spectroscopy, and thermodynamic equilibrium calculations were used to elaborate the slagging propensities of the single and blended ashes. Furthermore, the fate of Zn within tyre ash and its potential implications on the slagging properties were evaluated. Tyre ash easily melts to liquid slag upon increasing temperature compared to the silica-rich coal ash. Zinc does not evaporate but rather remains within tyre slag mostly as a hemimorphite (Zn₄(Si₂O₇)(OH))-like coordination structure attributing to the characteristic blue colour of tyre slag. The low ionic potential value of 2.7 for Zn²⁺ is characteristic of basic ions that have a greater tendency to depolymerise the Si-rich ash slag matrix and acts as a fluxing agent in ash slag. Moreover, it was proven that Zn²⁺ plays a synergistic role with Ca²⁺ in enhancing the flowability of the Si-rich slag remarkably. Furthermore, for the pure tyre slag, Zn was found to preferentially deposit at the corundum (Al₂O₃) substrate interface and even penetrate/react with the porous corundum, causing a strong corrosion on the substrate. However, blending of tyre ash with coal ash alleviates this problem by a preferred scavenging of Zn into the entire Si matrix, which in turn protects the corundum plate.     

Custom‐Fit Ruthenium(II) Metallopeptides: A New Twist to DNA Binding With Coordination Compounds

A new bipyridine building block has been used for the solid‐phase synthesis of dinuclear DNA‐binding ruthenium(II) metallopeptides. Detailed spectroscopic studies suggest that these compounds bind to the DNA by insertion into the DNA minor groove. Moreover, the potential of the solid‐phase peptide synthesis approach is demonstrated by the straightforward synthesis of an octaarginine derivative that shows effective cellular internalization and cytotoxicity linked with strong DNA interaction, as evidenced by steady‐state fluorescence spectroscopy and AFM studies.     

Applying Text Analytics for Studying Research Trends in Dependability

The dependability of systems and networks has been the target of research for many years now. In the 1970s, what is now known as the top conference on dependability—The IEEE/IFIP International Conference on Dependable Systems and Networks (DSN)—emerged gathering international researchers and sparking the interest of the scientific community. Although it started in niche systems, nowadays dependability is viewed as highly important in most computer systems. The goal of this work is to analyze the research published in the proceedings of well-established dependability conferences (i.e., DSN, International Symposium on Software Reliability Engineering (ISSRE), International Symposium on Reliable Distributed Systems (SRDS), European Dependable Computing Conference (EDCC), Latin-American Symposium on Dependable Computing (LADC), Pacific Rim International Symposium on Dependable Computing (PRDC)), while using Natural Language Processing (NLP) and namely the Latent Dirichlet Allocation (LDA) algorithm to identify active, collapsing, ephemeral, and new lines of research in the dependability field. Results show a strong emphasis on terms, like ‘security’, despite the general focus of the conferences in dependability and new trends that are related with ’machine learning’ and ‘blockchain’. We used the PRDC conference as a use case, which showed similarity with the overall set of conferences, although we also found specific terms, like ‘cyber-physical’, being popular at PRDC and not in the overall dataset.