Thermodynamic properties of xanthone: Heat capacities,phase-transition properties,and thermodynamic-consistency analyses using computational results

Heat capacities and phase-transition properties for xanthone (IUPAC name 9H-xanthen-9-one and Chemical Abstracts registry number [90-47-1]) are reported for the temperature range 5 < T/K < 524. Statistical calculations were performed and thermodynamic properties for the ideal gas were derived based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d,p) level of theory. These results are combined with sublimation pressures from the literature to allow critical evaluation of inconsistent enthalpies of sublimation for xanthone, also reported in the literature. Literature values for the enthalpy of combustion of xanthone are re-assessed, a revision is recommended for one result, and a new value for the enthalpy of formation of the ideal gas is derived. Comparisons with thermophysical properties reported in the literature are made for all other reported and derived properties, where possible.     

Measurement of interdiffusion in polymeric materials by applying Raman spectroscopy

Raman spectroscopy was evaluated regarding its specific value in terms of detection of interdiffusion in two-component injection molded parts. Two-component injection molded parts made of four material combinations chosen from polypropylene, styrene based thermoplastic elastomer, polycarbonate, polystyrene and polymethyl methacrylate produced by varying melt temperatures of the second component T_M2 were investigated.In principle, Raman spectroscopy was found to be a powerful tool to detect interdiffusion. However, some restrictions arise. These include spatial resolution limit and detection limit. Interdiffusion lengths ranging from below 1 μm–3 μm were determined. Either an increase, a decrease or no change of the interdiffusion length for increasing T_M2 was detected. The interdiffusion lengths were compared with the stress and elongation at break obtained by tensile tests. No distinct correlation of interdiffusion length and the mechanical properties was found. However, a high T_M2 provoked an increase in the stress and elongation at break.     

Iridium‐ and Osmium‐decorated Reduced Graphenes as Promising Catalysts for Hydrogen Evolution

Renewable energy sources are highly sought after as a result of numerous worldwide problems concerning the environment and the shortage of energy. Currently, the focus in the field is on the development of catalysts that are able to provide water splitting catalysis and energy storage for the hydrogen evolution reaction (HER). While platinum is an excellent material for HER catalysis, it is costly and rare. In this work, we investigated the electrocatalytic abilities of various graphene–metal hybrids to replace platinum for the HER. The graphene materials were doped with 4f metals, namely, iridium, osmium, platinum and rhenium, as well as 3d metals, namely, cobalt, iron and manganese. We discovered that a few hybrids, in particular iridium‐ and osmium‐doped graphenes, have the potential to become competent electrocatalysts owing to their low costs and—more importantly—to their promising electrochemical performances towards the HER. One of the more noteworthy observations of this work is the superiority of these two hybrids over MoS₂, a well‐known electrocatalyst for the HER.     

Bioremediation of Aged Petroleum Oil Contaminated Soil: From Laboratory Scale to Full Scale Application

Large quantity of aged petroleum oil contamination such as dehydrated oil sludge, generated in the disposal process of oil-containing sewage in Indonesia. This study aims to investigate the OSCS removal by mean of bioremediation technique. Results found that petrofilic consortia and biosurfactants addition increased the removal efficiency up to 46% and 85%, respectively. At full scale application, this technique succeed in removing of 46 g TPH per kg soil from 4 883 m³ of OSCS during 16 mo of treatment. These results suggest that petrofilic consortia and biosurfactants addition stimulate the biodegradation and overcome the limitation of OSCS degradation process.     

Facet selectivity in gold binding peptides: exploiting interfacial water structure

Peptide sequences that can discriminate between gold facets under aqueous conditions offer a promising route to control the growth and organisation of biomimetically-synthesised gold nanoparticles. Knowledge of the interplay between sequence, conformations and interfacial properties is essential for predictable manipulation of these biointerfaces, but the structural connections between a given peptide sequence and its binding affinity remain unclear, impeding practical advances in the field. These structural insights, at atomic-scale resolution, are not easily accessed with experimental approaches, but can be delivered via molecular simulation. A current unmet challenge lies in forging links between predicted adsorption free energies derived from enhanced sampling simulations with the conformational ensemble of the peptide and the water structure at the surface. To meet this challenge, here we use an in situ combination of Replica Exchange with Solute Tempering with Metadynamics simulations to predict the adsorption free energy of a gold-binding peptide sequence, AuBP1, at the aqueous Au(111), Au(100)(1 × 1) and Au(100)(5 × 1) interfaces. We find adsorption to the Au(111) surface is stronger than to Au(100), irrespective of the reconstruction status of the latter. Our predicted free energies agree with experiment, and correlate with trends in interfacial water structuring. For gold, surface hydration is predicted as a chief determining factor in peptide–surface recognition. Our findings can be used to suggest how shaped seed-nanocrystals of Au, in partnership with AuBP1, could be used to control AuNP nanoparticle morphology.     

Delay optimization and energy balancing algorithm for improving network lifetime in fixed wireless sensor networks

Since wireless in terms of energy-restricted processes, dispersion radii, processing power limitations, buffers, bandwidth-limited connections, active network topologies, and network stream of traffic outlines, sensor networks provide difficult design issues. The number of hops and latency are decreased if there is a relay mote because it interacts directly with relay motes that are closer to the destination mote. The tremendous intensive research in the area of Wireless Sensor Networks (WSN) has gained a lot of significance among the technical community and research. The job of WSN is to sense the data using sensor motes, pass on the data to the destination detection mote which is associated with a processing center and can be used in multiple spans of Internet of Things (IoT) applications. Wireless sensor network has a set of sensor motes. By making use of sensor mote placement strategy all the sensor motes are spread in an area with each mote having its own exceptional location. Internet of things applications are delay sensitive those applications have a challenge of forming the complete path at a lower delay constraint. The proposal is to modify the game theory energy balancing algorithm by making use of relay motes so that overall network lifetime is increased. It has been proved that modified GTEB is better with respect to existing algorithms in terms of delay, figure of hops, energy depletion, figure of alive motes, figure of dead motes, lifespan ratio, routing overhead and throughput.     

The viability of SARS-CoV-2 on solid surfaces

The COVID-19 pandemic had a major impact on life in 2020 and 2021. One method of transmission occurs when the causative virus, SARS-CoV-2, contaminates solids. Understanding and controlling the interaction with solids is thus potentially important for limiting the spread of the disease. We review work that describes the prevalence of the virus on common objects, the longevity of the virus on solids, and surface coatings that are designed to inactivate the virus. Engineered coatings have already succeeded in producing a large reduction in viral infectivity from surfaces. We also review work describing inactivation on facemasks and clothing and discuss probable mechanisms of inactivation of the virus at surfaces.     

Multidimensional scaling analysis of soccer dynamics

This paper studies the behavior of teams competing within soccer national leagues. The dissimilarities between teams are measured using the match results at each round and that information feeds a multidimensional scaling (MDS) algorithm for visualizing teams’ performance. Data characterizing four European leagues during season 2014–2015 is adopted and processed using three distinct approaches. In the first, one dissimilarity matrix and one MDS map per round are generated. After, Procrustes analysis is applied to linearly transform the MDS charts for maximum superposition and to build one global MDS representation for the whole season. In the second approach, all data is combined into one dissimilarity matrix leading to a single global MDS chart. In the third approach, the results per round are used to generate time series for all teams. Then, the time series are compared, generating a dissimilarity matrix and the corresponding MDS map. In all cases, the points on the maps represent teams state up to a given round. The set of points corresponding to each team forms a locus representative of its performance versus time.