Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study

Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in the field of semiconductor integrated circuits. For HfO2, several crystal structures are possible, with different properties which can be difficult to describe in detail from an experimental point of view. In this study, a detailed computational approach has been shown to present a complete analysis of four HfO2 polymorphs, outlining the intrinsic properties of each phase on the basis of atomistic displacements. Methods: Density functional theory (DFT) based methods have been used to accurately describe the chemical physical properties of the polymorphs. Corrective Hubbard (U) semi-empirical terms have been added to exchange correlation energy in order to better reproduce the excited-state properties of HfO2 polymorphs. Results: the monoclinic phase resulted in the lowest cohesive energy, while the orthorhombic showed peculiar properties due to its intrinsic ferroelectric behavior. DFT + U methods showed the different responses of the four polymorphs to an applied field, and the orthorhombic phase was the least likely to undergo point defects as oxygen vacancies. Conclusions: The obtained results give a deeper insight into the differences in excited states phenomena in relation to each specific HfO2 polymorph.

Compounds: New Challenges

One year ago, we began the adventure of editing Compounds (ISSN 2673-6918), a journal devoted to the synthesis, characterization, and properties of compounds, as well as their reactivity from both a theoretical and experimental point of view [...]

Ex-Vivo Exposure on Biological Tissues in the 2-μm Spectral Range with an All-Fiber Continuous-Wave Holmium Laser

We present the results on the interaction of an all-fiber Holmium-doped laser CW radiation at a wavelength of 2100 nm with soft tissues and compare it with the other results obtained by the most used solid-state laser systems. Ex-vivo single spot experiments were carried out on the porcine longissimus muscles by varying the laser impact parameters in a wide range (average output power 0.3, 0.5 and 1.1 W; exposure time 5, 30 and 60 s). Evaluation of the laser radiation exposure was carried out by the size of coagulation and ablation zones on the morphological study. Exposure to a power of 0.3 W (1.5–18 J of applied energy) caused only reversible changes in the tissues. The highest applied energy of 66 J for 1.1 W and a 60-s exposure resulted in a maximum ablation depth of approximately 1.2 mm, with an ablation efficiency of 35%. We have shown that it is not necessary to use high powers of CW radiation, such as 5–10 W in the solid-state systems to provide the destructive effects. Similar results can be achieved at lower powers using the simple all-fiber Holmium laser based on the standard single-mode fiber, which could provide higher power densities and be more convenient to manufacture and use. The obtained results may be valuable as an additional experimental point in the field of existing results, which in the future will allow one to create a simple optimal laser system for medical purposes.

Kinetic Analysis Misinterpretations Due to the Occurrence of Enzyme Inhibition by Reaction Product: Comparison between Initial Velocities and Reaction Time Course Methodologies

The Michaelis–Menten equation (MME) has been extensively used in biochemical reactions, but it is not appropriate when the reaction product inhibits the enzyme. Under these circumstances, each determined initial velocity, v0, is one experimental point that actually belongs to a different MME because enzymatic product inhibition occurs as the reaction starts. Furthermore, the inhibition effect is not constant, since the concentration of the product inhibitor rises as time increases. To unveil the hidden enzyme inhibition and to simultaneously demonstrate the superiority of an integrated Michaelis–Menten equation (IMME), the same range of data points, assuming product inhibition and the presence of a second different inhibitor, was used for kinetic analysis with both methodologies. This study highlights the superiority of the IMME methodology for when the enzyme is inhibited by the reaction product, giving a more coherent inhibition model and more accurate kinetic constants than the classical MME methodology.

Impact of Hydrogen Injection on Natural Gas Measurement

Hydrogen is increasingly receiving a primary role as an energy vector in ensuring the achievement of the European decarbonization goals by 2050. In fact, Hydrogen could be produced also by electrolysis of water using renewable sources, such as photovoltaic and wind power, being able to perform the energy storage function, as well as through injection into natural gas infrastructures. However, hydrogen injection directly impacts thermodynamic properties of the gas itself, such as density, calorific value, Wobbe index, sound speed, etc. Consequently, this practice leads to changes in metrological behavior, especially in terms of volume and gas quality measurements. In this paper, the authors present an overview on the impact of hydrogen injection in natural gas measurements. In particular, the changes in thermodynamic properties of the gas mixtures with different H2 contents have been evaluated and the effects on the accuracy of volume conversion at standard conditions have been investigated both on the theoretical point of view and experimentally. To this end, the authors present and discuss the effect of H2 injection in gas networks on static ultrasonic domestic gas meters, both from a theoretical and an experimental point of view. Experimental tests demonstrated that ultrasonic gas meters are not significantly affected by H2 injection up to about 10%.

Analysis of electromagnetic pollution by means of geographic information system

<span lang="EN-US">Currently, telecommunications systems have become more widespread and there is still a discrepancy between whether or not non-ionizing radiation produces health problems in living beings at cellular level. From an experimental point of view, it is interesting to raise the correlation of high levels of electromagnetic pollution with health problems in urban populations which would make it possible to clearly determine the effects of this type of radiation on human health and the environment. By means of remote sensing, a geographic information system (GIS) has been developed for the analysis of electromagnetic pollution levels generated by emissions from non-ionizing radiation (NIR) sources in a city. A method for measuring electromagnetic pollution was applied, which allows the generation of a table of attributes of the GIS that is the input to generate by inverse distance weighting (IDW), the layer of electromagnetic pollution. The method, as a case study, was applied in the city of Manizales, located in Colombia, obtaining as a result a layer that allows evidence that the highest levels of electromagnetic pollution are concentrated in the most central area of the city. In this way, the effects of NIR on public health can be analyzed by means of correlations.</span>

Viscoelastic Characterization of Parasagittal Bridging Veins and Implications for Traumatic Brain Injury: A Pilot Study

Many previous studies on the mechanical properties of Parasagittal Bridging Veins (PSBVs) found that strain rate had a significant effect on some mechanical properties, but did not extensively study the viscoelastic effects, which are difficult to detect with uniaxial simple tensile tests. In this study, relaxation tests and tests under cyclic loading were performed, and it was found that PSBVs do indeed exhibit clear viscoelastic effects. In addition, a complete viscoelastic model for the PSBVs is proposed and data from relaxation, cyclic load and load-unload tests for triangular loads are used to find reference values that characterize the viscoelastic behavior of the PSBVs. Although such models have been proposed for other types of blood vessels, this is the first study that clearly demonstrates the existence of viscoelastic effects from an experimental point of view and also proposes a specific model to explain the data obtained. Finally, this study provides reference values for the usual viscoelastic properties, which would allow more accurate numerical simulation of PSBVs by means of computational models.

Traumatic Brain Injury: An Age-Dependent View of Post-Traumatic Neuroinflammation and Its Treatment

Traumatic brain injury (TBI) is a leading cause of death and disability all over the world. TBI leads to (1) an inflammatory response, (2) white matter injuries and (3) neurodegenerative pathologies in the long term. In humans, TBI occurs most often in children and adolescents or in the elderly, and it is well known that immune responses and the neuroregenerative capacities of the brain, among other factors, vary over a lifetime. Thus, age-at-injury can influence the consequences of TBI. Furthermore, age-at-injury also influences the pharmacological effects of drugs. However, the post-TBI inflammatory, neuronal and functional consequences have been mostly studied in experimental young adult animal models. The specificity and the mechanisms underlying the consequences of TBI and pharmacological responses are poorly understood in extreme ages. In this review, we detail the variations of these age-dependent inflammatory responses and consequences after TBI, from an experimental point of view. We investigate the evolution of microglial, astrocyte and other immune cells responses, and the consequences in terms of neuronal death and functional deficits in neonates, juvenile, adolescent and aged male animals, following a single TBI. We also describe the pharmacological responses to anti-inflammatory or neuroprotective agents, highlighting the need for an age-specific approach to the development of therapies of TBI.

Self-Similarity in Magnetostrictive Materials: An Experimental Point of View

Magnetostrictive behavior is characterized by a complex coupling between magnetic and mechanical quantities. While this behavior can be quite easily exploited for both actuation and sensing or energy conversion purposes, the complex hysteresis interaction between magnetization and magnetic field and mechanical stress and strain is hard to model. Nevertheless, magnetic and magnetostrictive experimental curves are quite self-similar, assuming stress as self-similarity parameter. The quantification of this concept would help modeling. Here, this concept is quantified and experimentally confirmed over different types of magnetostrictive samples.

Force Analysis of Self-Anchored Suspension Bridges after Cable Clamp Slippage

The slippage of cable clamps during the long-term operation of suspension bridges is a common and detrimental phenomenon. From an experimental point of view, the cable clamp slippage of a suspension bridge was investigated to reveal the effect of this sliding on the force acting on the full bridge. The forces acting on the bridge before and after the slippage were analyzed using a finite element model. The calculation results showed that the cable clamp slippage directly affects the cable forces of the hangers. The hanger cable force decreased by 19.2% when the slippage reached 10.2 cm, while the maximum increase in the cable force of adjacent hangers was 147.7 kN, an increase of 7.25%. The variation of forces in the hanger cable disrupted the force balance of the main girder, thereby producing a torque effect at the corresponding position in the girder, i.e., increased torque. Meanwhile, the slippage affected the axial tension in the main cable and the main girder. The impact of the tower internal force was less than 1%. Hence, the study concluded that the effect of cable clamp slippage is better understood, ensuring the safety of the suspension bridge.