Анализ рисков для здоровья населения питьевой воды, обеззараженной диоксидом хлора (обзор литературы и собственных исследований)

Проаналізовано данні літератури і особистих досліджень щодо безпечності питної води, знезараженої диоксидом хлору. Показана відсутність самостійних досліджень щодо вивчення впливу диоксиду хлору і хлориту на біохімічні константи сироватки крові і активність ферментів. Вказано, що ці показники є у більшій мірі інформативними, ніж традиційні (число еритроцитів, рівень гемоглобіну) як тест-реакції на можливу окислювальну деструкцію під впливом диоксиду хлору і хлорит-аніону.The given literatures and own researches about safety of the potable water disinfected of chlorine dioxide are analyzed. Absence of independent researches of chlorine dioxide and chlorite influence on biochemical constants of blood whey and levels of enzymes activity ascertained. It is specified, that these parameters are in the greater degree informative, rather than traditional (erythrocyte number, level of hemoglobin) as tests - reactions on possible oxidizing destruction under influence of chlorine dioxide and chlorite anion

Understanding W doping in wurtzite ZnO

In the context of bandgap engineering of the ZnO photoactive material for solar harvesting applications via W doping, a number of a priori discrepant experimental observations in the literature concerning ZnO c axis expansion/contraction, bandgap red- or blue-shifting, the Zn-substitutional or interstitial nature of W atoms, or the W6+ charge compensation view with ZnO native defects are addressed by thorough density functional theory calculations on a series of bulk supercell models encompassing a large range of W contents. The present results reconcile the at first sight dissimilar observations by showing that interstitial W (Wi) is only energetically preferred over substitutional (WZn) at large large W doping concentrations; the WZn c lattice expansion can be compensated by a W triggered Zn-vacancy (VZn) c lattice contraction. The presence of WZn energetically fosters nearby VZn defects, and vice versa, up to a double VZn situation. The quantity of mono or divacancies explains the lattice contraction/expansion, and both limiting situations imply gap states which reduce the band gaps, but increase the energy gaps. Based on present results, the ZnO band gap red-shifting necessary for solar light triggered processes is achievable by W doping in Zn rich conditions

Hydroxyl identification on ZnO by infrared spectroscopies: theory and experiment

Herein, we present a thorough density functional study combining experiments on ZnO nanostructures aimed at the identification, by means of infrared (IR) spectroscopies, of hydroxyl and hydride species formed on the most stable low-index Miller surfaces of wurtzite ZnO, namely, the Zn- and O-terminated (0001) and (000 (1) over bar) polar surfaces and the nonpolar (10 (1) over bar0) and (11 (2) over bar0) surfaces. The Perdew-Burke-Ernzerhof functional was employed in periodic slab calculations, all possible H and OH adsorption modes were studied at medium and full coverages, and IR spectra were simulated for the most favorable situations. This information was used to model the most likely surface arrangements upon exposure to either H-2 or H2O. IR experiments on ZnO surfaces and nanoparticles are discussed based on the calculated adsorption energy values and simulated IR spectra. This study emphasizes the detailed assignment of OH moieties with the help of IR spectra and their interpretation as fingerprints of surface morphology, allowing for a consistent interpretation of the stability of water adlayers and their corresponding vibrational fingerprints as a function of coverage, low-index Miller surface, and hydrogen source

Analysis of the high-frequency content in human qrs complexes by the continuous wavelet transform: An automatized analysis for the prediction of sudden cardiac death

Background: Fragmentation and delayed potentials in the QRS signal of patients have been postulated as risk markers for Sudden Cardiac Death (SCD). The analysis of the high-frequency spectral content may be useful for quantification. Methods: Forty-two consecutive patients with prior history of SCD or malignant arrhythmias (patients) where compared with 120 healthy individuals (controls). The QRS complexes were extracted with a modified Pan-Tompkins algorithm and processed with the Continuous Wavelet Transform to analyze the high-frequency content (85–130 Hz). Results: Overall, the power of the high-frequency content was higher in patients compared with controls (170.9 vs. 47.3 103nV2Hz−1; p = 0.007), with a prolonged time to reach the maximal power (68.9 vs. 64.8 ms; p = 0.002). An analysis of the signal intensity (instantaneous average of cumulative power), revealed a distinct function between patients and controls. The total intensity was higher in patients compared with controls (137.1 vs. 39 103nV2Hz−1s−1; p = 0.001) and the time to reach the maximal intensity was also prolonged (88.7 vs. 82.1 ms; p < 0.001). Discussion: The high-frequency content of the QRS complexes was distinct between patients at risk of SCD and healthy controls. The wavelet transform is an efficient tool for spectral analysis of the QRS complexes that may contribute to stratification of risk

Morphological and structural behavior of TiO2 nanoparticles in the presence of WO3: crystallization of the oxide composite system

Composite TiO2–WO3 oxide materials were prepared by a single pot microemulsion method and studied during calcination treatments under dry air in order to analyze the influence of tungsten on the behavior of the dominant titania component. To this end, the surface and bulk morphological and structural evolution of the solid precursors was studied using X-ray diffraction and infrared spectroscopy. In the calcination process, differences in the dominant titania component behavior appeared as a function of the W/Ti atomic ratio of the precursor. First, the crystallization of the anatase phase is affected by tungsten through an effect on the primary particle size growth. Furthermore, such an effect also influences the anatase to rutile phase transformation. The study provides evidence that the W–Ti interaction develops differently for a low/high W/Ti atomic ratio below/above 0.25 affecting fundamentally the above-mentioned anatase primary particle size growth process and the subsequent formation of the rutile phase and showing that addition of tungsten provides a way to control morphology and phase behavior in anatase-based oxide complex materialsComisión Interminsterial de Ciencia y Tecnología CT2010- 14872/BQUJunta de Andalucía FQM6090Consejo Superior de Investigaciones Científicas 201460E00

Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces

A series of ZnO nanostructures with variable morphology were prepared by a microemulsion method and their structural, morphological, and electronic properties were investigated by a combined experimental and theoretical approach using microscopy (high resolution transmission electron microscopy) and spectroscopic (X-ray diffraction, Raman, and UV-visible) tools, together with density functional theory calculations. The present experimental and computational study provides a detailed insight into the relationship between surface-related physicochemical properties and the photochemical response of ZnO nanostructures. Specifically, the present results provide evidence that the light-triggered photochemical activity of ZnO nanostructures is related to the predominance of highly-active (polar) surfaces, in particular, the amount of Zn-terminated (0001) surfaces, rather than band gap sizes, carrier mobilities, and other variables usually mentioned in the literature. The computational results highlight the oxidative capability of polar surfaces, independently of the degree of hydration

One-dimensional Convolutional Neural Networks for Detecting Transiting Exoplanets

The transit method is one of the most relevant exoplanet detection techniques, which consists of detecting periodic eclipses in the light curves of stars. This is not always easy due to the presence of noise in the light curves, which is induced, for example, by the response of a telescope to stellar flux. For this reason, we aimed to develop an artificial neural network model that is able to detect these transits in light curves obtained from different telescopes and surveys. We created artificial light curves with and without transits to try to mimic those expected for the extended mission of the Kepler telescope (K2) in order to train and validate a 1D convolutional neural network model, which was later tested, obtaining an accuracy of 99.02 % and an estimated error (loss function) of 0.03. These results, among others, helped to confirm that the 1D CNN is a good choice for working with non-phased-folded Mandel and Agol light curves with transits. It also reduces the number of light curves that have to be visually inspected to decide if they present transit-like signals and decreases the time needed for analyzing each (with respect to traditional analysis)

Experimental methods in chemical engineering: X ‐ray absorption spectroscopy— XAS , XANES , EXAFS

Although X-ray absorption spectroscopy (XAS) was conceived in the early 20th century, it took 60 years after the advent of synchrotrons for researchers to exploit its tremendous potential. Counterintuitively, researchers are now developing bench type polychromatic X-ray sources that are less brilliant to measure catalyst stability and work with toxic substances. XAS measures the absorption spectra of electrons that X-rays eject from the tightly bound core electrons to the continuum. The spectrum from 10 to 150 eV (kinetic energy of the photoelectrons) above the chemical potential—binding energy of core electrons—identifies oxidation state and band occupancy (X-ray absorption near edge structure, XANES), while higher energies in the spectrum relate to local atomic structure like coordination number and distance, Debye-Waller factor, and inner potential correction (extended X-ray absorption fine structure, EXAFS). Combining XAS with complementary spectroscopic techniques like Raman, Fourier transform infrared (FTIR), X-ray photoelectron spectroscopy (XPS), and electron paramagnetic resonance (EPR) elucidates the nature of the chemical bonds at the catalyst surface to better understand reaction mechanisms and intermediates. Because synchrotrons continue to be the light source of choice for most researchers, the number of articles Web of Science indexes per year has grown from 1000 in 1991 to 1700 in 2020. Material scientists and physical chemists publish an order of magnitude articles more than chemical engineers. Based on a bibliometric analysis, the research comprises five clusters centred around: electronic and optical properties, oxidation and hydrogenation catalysis, complementary analytical techniques like FTIR, nanoparticles and electrocatalysis, and iron, metals, and complexes

Experimental methods in chemical engineering: X-rayabsorption spectroscopy—XAS, XANES, EXAFS

Although X-ray absorption spectroscopy (XAS) was conceived in the early 20th century, it took 60 years after the advent of synchrotrons for researchers to exploit its tremendous potential. Counterintuitively, researchers are now developing bench type polychromatic X-ray sources that are less brilliant to measure catalyst stability and work with toxic substances. XAS measures the absorption spectra of electrons that X-rays eject from the tightly bound core electrons to the continuum. The spectrum from 10 to 150 eV (kinetic energy of the photoelectrons) above the chemical potential—binding energy of core electrons—identifies oxidation state and band occupancy (X-ray absorption near edge structure, XANES), while higher energies in the spectrum relate to local atomic structure like coordination number and distance, Debye-Waller factor, and inner potential correction (extended X-ray absorption fine structure, EXAFS). Combining XAS with complementary spectroscopic techniques like Raman, Fourier transform infrared (FTIR), X-ray photoelectron spectroscopy (XPS), and electron paramagnetic resonance (EPR) elucidates the nature of the chemical bonds at the catalyst surface to better understand reaction mechanisms and intermediates. Because synchrotrons continue to be the light source of choice for most researchers, the number of articles Web of Science indexes per year has grown from 1000 in 1991 to 1700 in 2020. Material scientists and physical chemists publish an order of magnitude articles more than chemical engineers. Based on a bibliometric analysis, the research comprises five clusters centred around: electronic and optical properties, oxidation and hydrogenation catalysis, complementary analytical techniques like FTIR, nanoparticles and electrocatalysis, and iron, metals, and complexes.The authors acknowledge travel support from the Eras-mus+KA107 (2018-1-ES01-KA107-049563) and funding for the open access charge from the Universidad deMÁlaga/CBUA. This work was undertaken, in part,thanks to funding from the Canada Research Chairs pro-gram (950-231476)

Determining the Role of Fe-Doping on Promoting the Thermochemical Energy Storage Performance of (Mn1-xFex)(3)O-4 Spinels

Mn oxides are promising materials for thermochemical heat store, but slow reoxidation of Mn3O4 to Mn2O3 limits efficiency. In contrast, (Mn1-xFex)(3)O-4 oxides show an enhanced transformation rate, but fundamental understanding of the role played by Fe cations is lacking. Here, nanoscale characterization of Fe-doped Mn oxides is performed to elucidate how Fe incorporation influences solid-state transformations. X-ray diffraction reveals the presence of two distinct spinel phases, cubic jacobsite and tetragonal hausmannite for samples with more than 10% of Fe. Chemical mapping exposes wide variation of Fe content between grains, but an even distribution within crystallites. Due to the similarities of spinels structures, high-resolution scanning transmission electron microscopy cannot discriminate unambiguously between them, but Fe-enriched crystallites likely correspond to jacobsite. In situ X-ray absorption spectroscopy confirms that increasing Fe content up to 20% boosts the reoxidation rate, leading to the transformation of Mn2+ in the spinel phase to Mn3+ in bixbyite. Extended X-ray absorption fine structure shows that Fe-O length is larger than Mn-O, but both electron energy loss spectroscopy and X-ray absorption near edge structure indicate that iron is always present as Fe3+ in octahedral sites. These structural modifications may facilitate ionic diffusion during bixbyite formation.The authors thank the financial support from "Ramon Areces" Foundation (project SOLARKITE), Comunidad de Madrid and European Structural Funds (project ACES2030 P2018/EMT-4319), and University of Cadiz and European Structural Funds (project FEDER-UCA18-107139). A.J.C. thanks the financial support by Juan de la Cierva Formacion Program (MICINN), grant FJCI-2017-33967. The authors acknowledge ALBA-CELLS Synchrotron facility for granting beamtime at CLAESS (experiment 2016021666-2) and Electron Microscopy division located in the Servicios Centrales de Investigacion Cientifica y Tecnologica (SC-ICYT) of the University of Cadiz. Assistance of Dr. Laura Simonelli during the XAS measurements in ALBA is fully appreciated