Search

Open-source APOST-3D software features a large number of wavefunction analysis tools developed over the past 20 years, aiming at connecting classical chemical concepts with the electronic structure of molecules. APOST-3D relies on the identification of the atom in the molecule (AIM), and several analysis tools are implemented in the most general way so that they can be used in combination with any chosen AIM. Several Hilbert-space and real-space (fuzzy atom) AIM definitions are implemented. In general, global quantities are decomposed into one- and two-center terms, which can also be further grouped into fragment contributions. Real-space AIM methods involve numerical integrations, which are particularly costly for energy decomposition schemes. The current version of APOST-3D features several strategies to minimize numerical error and improve task parallelization. In addition to conventional population analysis of the density and other scalar fields, APOST-3D implements different schemes for oxidation state assignment (effective oxidation state and oxidation states localized orbitals), molecular energy decomposition schemes, and local spin analysis. The APOST-3D platform offers a user-friendly interface and a comprehensive suite of state-of-the-art tools to bridge the gap between theory and experiment, representing a valuable resource for both seasoned computational chemists and researchers with a focus on experimental work. We provide an overview of the code structure and its capabilities, together with illustrative examples. [ABSTRACT FROM AUTHOR]

We characterize the good weights for some weighted weak-type iterated and bilinear modified Hardy inequalities to hold. [ABSTRACT FROM AUTHOR]

This descriptive-evaluative study aimed to translate and evaluate selected Hiligaynon novels. In the translation, the following steps were followed: reading and understanding the work to fully capture the general thought, essence, and message; translation and development of the first manuscript; validation and improvement of the first manuscript based on the suggestions of experts/consultants; revising, refining, and developing the final form and evaluating the appropriateness of the translated Hiligaynon novels. Three teachers of Hiligaynon literature and language evaluated the appropriateness of the translation. The result of the evaluation showed that the translated novels were appropriate as a whole, and also appropriate according to various criteria. It was concluded that the translators possess the characteristics and knowledge of the translated works, and also have proficiency in the two languages involved in the translation. It is suggested to further polish the translation of selected Hiligaynon novels. Moreover, it is proposed to include the translated novels as teaching and reference materials for teachers, students, and researchers in schools and libraries and to carry out further translation of other Hiligaynon novels towards the development of local Ilonggo literature. [ABSTRACT FROM AUTHOR]

The tripartite function of faculty members in higher education includes instruction, research, and extension. Built-in into this function was to produce of instructional materials for students' and teachers' consumption. The objective of this study was to evaluate computergenerated instructional materials (CGIMs) used in college geometry courses. To attain this, the researchers used descriptive-evaluative design. The respondents were the twenty (20) teachers teaching Geometry and Curriculum Development. The instruments used were the worktext and multimedia efficiency rating scale, usefulness, accuracy, completeness, and appropriateness rating scale. The result shows that in terms of physical attributes, objectives, content, exercises, and evaluation, the worktext has a "very high" efficiency level while in terms of content, physical attributes, and visual clarity the multimedia presentation achieved a "very high" efficiency level. It was also found that in terms of usefulness, accuracy, completeness, and appropriateness, the developed CGIM has attained a "very high" level. This means that the developed CGIM achieved an excellent level of instructional material development. CGIM is recommended as a way to improve the achievement, mental habits, and problem-solving skills of Geometry students. [ABSTRACT FROM AUTHOR]

The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the “fuzzy” atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance. [ABSTRACT FROM AUTHOR]

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the “fuzzy atoms” framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of “bond order density” to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals. [ABSTRACT FROM AUTHOR]

The basis set superposition error-free second-order Møller–Plesset perturbation theory of intermolecular interactions, based on the “chemical Hamiltonian approach,” which has been introduced in Part I, is applied here to open-shell systems by using a new, effective computer realization. The results of the numerical examples considered (CH[sub 4]...HO, NO...HF) showed again the perfect performance of the method. Striking agreement has again been found with the results of the a posteriori counterpoise correction (CP) scheme in the case of large, well-balanced basis sets, which is also in agreement with a most recent formal theoretical analysis. The difficulties of the CP correction in open-shell systems are also discussed. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

The total energy of a molecule is presented as a sum of one- and two-atomic energy components in terms of “fuzzy” atoms, i.e., such divisions of the three-dimensional physical space into atomic regions in which the regions assigned to the individual atoms have no sharp boundaries but exhibit a continuous transition from one to another. By proper definitions the energy components are on the chemical energy scale. The method is realized by using Becke’s integration scheme and weight function permitting very effective numerical integrations. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Superlattices having the general formula PrMnO[SUB3])[SUBn](SrMnO[SUB3])[SUBn] were grown from PrMnO[SUB3] and SrMnO[SUB3] ceramic targets by pulsed laser deposition (PLD) in low pressures (laser-MBE) and were compared to those grown in standard pressures ("classical"-PLD). For the laser-MBE grown films, the growth was monitored and the thickness of each deposited layer was controlled in situ at the level of one unit cell using reflection high energy electron diffraction. Perfectly ordered stacks of PrMnO[SUB3] and SrMnO[SUB3] layers were thusly grown. The transport and magnetic properties of the laser-MBE superlattices differ from similar superlattices grown in a "classical" PLD system. The different physical behaviors are explained by the combination of two factors, the roughness of the interfaces between the different layers and the oxygen deficiency, both of which are larger in the films grown using classical-PLD. X-ray and electron diffraction, as well as high-resolution electron microscopy, were used to characterize the structures of the laser-MBE superlattices. The valence of the manganese cations was probed by x-ray photoelectron spectroscopy and the results support the idea that the oxygen deficiency is larger in films grown in the classical-PLD system. This difference arises because pure molecular oxygen is used as the oxidizer in classical-PLD, whereas a mixture of molecular oxygen and ozone is used as the oxidizer in the laser-MBE system. [ABSTRACT FROM AUTHOR]

Abstract Offshore wind energy has more favorable wind conditions than its terrestrial counterpart, so a reliable estimate of the wind potential in the atmospheric boundary layer is of great importance to justify the energy viability of new offshore wind farms. In this paper a method is developed to determine the annual energy production of a wind turbine in open sea, which takes into account the continuous variations of the atmospheric stability and the roughness of the sea surface, from the measurements made with masts of measurements, where meteorological data are obtained at levels much lower than those of the hub. As an application, the wind speed is first extrapolated with the height, from the measurements obtained in the German research platform FINO 3, in the North Sea, during the years 2015, 2016 and 2017. Then, it is applied to the calculation of the electrical energy of a 3.0 MW commercial wind turbine, with the hub at 80 m above the sea surface. The results obtained were compared with the data of the wind speed provided at this height by the platform, and its application to the calculation of the energy, presenting acceptable deviations in all the years of study. Highlights • The Monin-Obukhov similarity theory has been used to extrapolate the wind speed with height in MABL. • For the development of the method and its validation, data were taken from the FINO 3 research platform. • The observed deviations are acceptable for neutral and unstable atmospheric stability. • The application of the energy calculation of a commercial wind turbine presents satisfactory results. [ABSTRACT FROM AUTHOR]

Abstract Desert locust plagues have threatened food security in northern African countries for centuries. To prevent their effects, current early warning systems in arid environments need to be improved using the latest and most advanced modelling techniques and Earth observation datasets. Previous studies have analysed certain environmental predictors such as NDVI or soil moisture individually in an effort to detect suitable areas. However, we introduce new variables (Surface Temperature, LAI and Soil Moisture Root Zone) from the SMAP satellite and apply different machine learning methods in our species distribution model in order to identify desert locust presence. We obtain highly satisfactory model results (KAPPA & TSS = 0.901 and ROC = 0.986) to detect the probability of presence and, hence, likely breeding areas based on environmental factors. The most relevant variables were surface temperature, NDVI and soil moisture at root zone under different time scenarios. This study also confirms the potential of the SMAP satellite to retrieve critical temperatures due to its time pass, in addition to reinforcing the NDVI product from MODIS as a reliable environmental predictor. These results demonstrate the validity of this new approach based on machine learning methods to identify favourable breeding areas in Mauritania. Graphical abstract Image 1 Highlights • Machine learning algorithms improve accuracy in locust breeding areas detection. • The temporal evolution of the environmental predictors has a great influence in model performance. • High suitability of SMAP products in locust monitoring. • Egg stage is sensitive to surface temperature, especially over 25 °C in average. • Hopper stage is likely to be found under 35 °C of mean ST/SMAP and over 0.12 NDVI/MODIS values. [ABSTRACT FROM AUTHOR]

Deals with a study which investigated the nature of the radiative recombination mechanisms giving rise to photoluminescence and electroluminescence properties of polycrystalline. Experimental details; Results and discussion.

The paper examines the effect of exposure time of Langmuir probes in an atmospheric premixed methane-air flame. The effects of probe size and material composition on current measurements were investigated, with molybdenum and tungsten probe tips ranging in diameter from 0.0508 to 0.1651 mm. Repeated prolonged exposures to the flame, with five runs of 60 s, resulted in gradual probe degradations (-6% to -62% area loss) which affected the measurements. Due to long flame exposures, two ion saturation currents were observed, resulting in significantly different ion densities ranging from 1.16 x 1016 to 2.71 x 1019 m-3. The difference between the saturation currents is caused by thermionic emissions from the probe tip. As thermionic emission is temperature dependent, the flame temperature could thus be estimated from the change in current. The flame temperatures calculated from the difference in saturation currents (1734-1887 K) were compared to those from a conventional thermocouple (1580-1908 K). Temperature measurements obtained from tungsten probes placed in rich flames yielded the highest percent error (9.66%-18.70%) due to smaller emission current densities at lower temperatures. The molybdenum probe yielded an accurate temperature value with only 1.29% error. Molybdenum also demonstrated very low probe degradation in comparison to the tungsten probe tips (area reductions of 6% vs. 58%, respectively). The results also show that very little exposure time (<5 s) is needed to obtain a valid ion density measurement and that prolonged flame exposures can yield the flame temperature but also risks damage to the Langmuir probe tip. [ABSTRACT FROM AUTHOR]

Background and aims: Plants differ in their ability to use different nitrogen (N) chemical forms, these differences can be related to their ecology and drive community structure. The capacity to uptake intact organic N has been observed in plants of several ecosystems. However, soil organic N uptake by Mediterranean plants is unknown despite organic N being abundant in Mediterranean ecosystems. We compare the uptake of different N forms in two widespread coexisting Mediterranean forest trees with contrasting ecophysiological characteristics: Quercus ilex and Pinus halepensis. Methods: To estimate root uptake rate of each N form we used equimolar solutions (1 mM N) of NO , NH and N-C glycine. Results: NH and glycine were taken up at a similar rate, but faster than NO in both species. Intact dual labeled glycine was found in both species, demonstrating that both species can absorb intact organic N. Conclusions: Despite their ecological differences, both species had similar preference for N forms suggesting no fundamental niche complementarity for N uptake. The higher preference for NH and glycine over NO possibly reflects adaptation to the differing proportions of N forms in Mediterranean soils. [ABSTRACT FROM AUTHOR]

In this paper a control strategy for a hybrid filter has been proposed. The hybrid filter consists of an active power filter connected in series with the source and a passive filter connected in parallel with the load. The proposed strategy is based on minimizing the effective value of the voltage at the point of common coupling to ensure the transfer of the power demanded by the load. By applying the Lagrange multipliers, the value of the equivalent resistance of the set load-compensator was determined in order to achieve unity power factor. An experimental prototype was designed to verify its behavior. The compensation equipment operation was analyzed from the point of view of the system stability and from their behavior regarding disturbances of the grid voltage. For this, the hybrid filter was subjected to six electromagnetic compatibility test as it is defined in IEC 61000 standard. In all tests, the equipment maintained its functionality before, during and after the perturbation in the supply voltage. [ABSTRACT FROM AUTHOR]

A receptor modelling study was performed to identify source categories and their contributions to the PM 10 total mass at the Cape Verde archipelago. Trajectory statistical methods were also used to characterize the main atmospheric circulation patterns causing the transport of air masses and to geographically identify the main potential source areas of each PM 10 source category. Our findings point out that the variability of the PM 10 levels at Cape Verde was prompted by the advections of African mineral dust. The mineral dust load was mainly composed by clay-silicates mineral derived elements (22% of the PM 10 total mass on average) with lower amounts of carbonates (9%). A clear northward gradient was observed in carbonates concentration that illustrates the differences in the composition according to the source regions of mineral dust. Mineral dust was frequently linked to industrial emissions from crude oil refineries, fertilizer industries as well as oil and coal power plants, located in the northern and north-western coast of the African continent (29%). Sea salt was also registered in the PM 10 mass during most part of the sampling period, with a lower impact in the PM 10 levels than the mineral dust one (26%). Combustion aerosols (6%) reached the highest mean values in summer as a consequence of the emissions from local-regional sources. Biomass burning aerosols produced from October to November in sub-sahelian latitudes, had a clear influence in the content of elemental carbon (EC) recorded at Cape Verde but a small impact in the PM 10 total mass levels. A minor contribution to the PM 10 mass has been associated to secondary inorganic compounds-SIC. Namely, ammonium sulfate and nitrate (SIC 1–5%) and calcium sulfate and nitrate (SIC 2–3%). The main origin of SIC 1 was attributed to emissions of SO 2 and NO x from industrial sources located in the northern and north-western African coast and from wildfires produced in the continent. SIC 2 had a clear regional origin in the summer period. However, in the winter period there were probably contributions of soil emissions of evaporate minerals from regions of eastern Algeria. The location of Cape Verde in the Atlantic Ocean at subtropical latitudes, and the absence of relevant local sources of anthropogenic atmospheric pollutants, becomes this archipelago, a perfect site to study the impact of external contributions on the background levels of PM 10 registered over the north-eastern tropical Atlantic. [ABSTRACT FROM AUTHOR]

This letter describes a new application of single-ended primary converter (SEPIC) and Cuk converter for dc bipolar network. A dc–dc converter configuration based on a combination of both converters is proposed. In the resulting topology, the switching node is shared by the SEPIC and Cuk converter since they have the same instantaneous duty cycle. The main advantage of this topology is that synchronization of various switches is not required and control terminal is connected to ground which simplifies the design of the gate drive. On the other hand, this configuration allows the connection of renewable energy sources to microgrids (MG)-type bipolar dc link and to cover the current needs of new distributed generation units with efficient, economical, and easy way. To verify its performance, a prototype was designed. Experimental results show as this combination of two converter topologies with appropriated modulation schemes are adequate to use in dc MG. [ABSTRACT FROM AUTHOR]

The evolution of the mean levels of particulate matter (PM) and gaseous pollutants recorded in the Madrid metropolitan area from 1999 to 2012, were investigated focussing on the impact of mitigation strategies and economic scenarios. Temporal trends have shown that SO 2 , CO, NO, PM 10 and NO 2 levels at Madrid kerbside and urban-background sites have been decreasing over the 1999-2012 period, with statistical significance. A small contribution to the annual decreasing rates of SO 2 , NO and NO 2 obtained at these sites could be attributed to the reduction in the regional background levels. The reduction in the emissions of atmospheric pollutants from specific sources of the urban agglomeration, explained most of the annual decreasing rates obtained at the kerbside and urban-background sites. From 1999 to 2007 a reduction of the emissions from road traffic and residential heating was produced, as a consequence of the implementation of a number of management strategies promoted and adopted by European and national public administrations. In contrast, from 2008 to 2012 a deep decrease in fuel consumption and a reduction of construction-demolition and roadwork activities took place in the Madrid metropolitan area, as a consequence of the economic recession. The expected overcoming of the economic crisis within the next few years, will presumably give rise to similar levels of PM and gaseous pollutants as those existing previously to the crisis period. The introduction of new Euro 6/VI vehicles which emit considerably less NO x than previous generation diesel vehicles, as well as the implementation of strategies aimed at reducing resuspended mineral dust from road traffic and construction-demolition activities are thus encouraged. [ABSTRACT FROM AUTHOR]

A configuration consisting of a combination of a series active filter (APF) with a parallel passive filter has proven to be an efficient system for harmonic elimination of nonlinear loads. The most effective strategy for this configuration determines the APF reference voltage as the addition of two terms, the first proportional to the source current harmonics and the second opposite to the load voltage harmonics, current and voltage detection (CVD). To obtain the first term, an adequate adjustment of the proportionality constant ' k' is necessary for the implementation of the control algorithm. In this paper, design criteria to obtain the k values have been established, based on the system state model. Analysis of the resulting model provides the information needed to establish design criteria for the control strategy, both in terms of harmonic filtering and system stability. Finally, an experimental prototype was developed. The usefulness of the compensation equipment is experimentally confirmed in two contrasting situations: sinusoidal supply voltages and distorted supply voltages. Copyright © 2013 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

The harmonic problem in electric power systems, far from improving, has been increasing in recent years. To mitigate this problem, active filters have been proposed; however, they do not present a complete solution for any type of load and system. This paper develops a control strategy for a compensator based on a hybrid filter topology. This topology is formed by an active power filter of series connection and a passive filter of parallel connection. The proposed strategy is based on minimizing the root-mean-square value of the voltage at the point of common coupling so that the source transfers the power demanded by the load. Thus, the determination of the reference signal is posed as a constrained optimization problem. The strategy was proposed for four- and three-wire systems, and it allowed the compensation of current harmonics and reactive power of harmonic current source and harmonic voltage source loads. An experimental prototype was developed, which has allowed verification of their performance. [ABSTRACT FROM AUTHOR]

Theextent of electron delocalization is quantified for set ofcyclic complexes exhibiting two or more hydrogen bonds (HBs). In particular,the delocalization index (DI) between the atoms directly involvedin the HB, and the ING(a normalized n-centerdelocalization index) have been evaluated using several fuzzy-atomschemes, namely Becke, Becke-ρ, Hirshfeld, and Hirshfeld-Iterative.The results have been compared with the widely used Quantum Theoryof Atoms in Molecules (QTAIM) atomic definition. The DI values arefound to correlate very well with geometrical or topological descriptorswidely used in the literature to characterize HB systems. Among allfuzzy-atom methods, the ones that can better accommodate the differentpartial ionic character of the bonds perform particularly well. Thebest performing fuzzy-atom scheme for both pairwise and n-center electrondelocalization is found to be the Becke-ρ method, for whichsimilar results to QTAIM model are obtained with a much reduced computationalcost. These results open up a wide range of applications of such electrondelocalization descriptors based on fuzzy-atoms for noncovalent interactionsin more complex and larger systems. [ABSTRACT FROM AUTHOR]

The estimation of total carbon monoxide (CO) column has been identified as essential to improve our understanding of its role in the global climate system. The Earth Observing System (EOS) Science Steering Committee and the World Meteorological Organization (WMO) has suggested that a satellite-borne CO sensor, which would operate for extended periods, would be useful for that task. Measurements of Pollution in the Troposphere (MOPITT), on board the Terra spacecraft, is a correlation radiometer for estimating CO vertical profiles and total CO column in the lower atmosphere, through the thermal radiance received in the 4.7 μm spectral region. One of the main sources of CO in the atmosphere is the fires and global biomass-burning emissions that are produced when combustion is not complete, especially in the smouldering phase. This article presents a methodology based on a Fourier technique and spatial analysis in order to estimate the total CO column contribution of wildfires at three different spatial scales. First, in a seasonal study, a Mediterranean country (Spain) is selected, and the main regions affected by fire during four years in the summer season are analysed. Second, in order to estimate CO emissions at a local scale, a large fire (in Spain) and a cluster of fires (in North China) are selected. Third, for a global study at large scale and for comparing with CO and carbon dioxide (CO2) data from Scanning Imaging Absorption Spectrometer for Atmospheric Chartography (SCIAMACHY), locations in North China, equatorial Africa, and Amazonia are selected. Results obtained show that MOPITT data are suitable to assess and to discriminate CO emissions at local spatial scales. Finally, a qualitative agreement between CO behaviour obtained by MOPITT and CO and CO2obtained by SCIAMACHY is found. [ABSTRACT FROM PUBLISHER]

Abstract: During the 1999–2008 period a statistically significant downward trend in the concentrations of SO2, NO x , CO and PM2.5 was determined at most of the urban and urban-background monitoring sites in the Madrid metropolitan area. However, no statistically significant trend was detected in PM10 concentrations at any urban and rural site and in NO2 concentrations at the urban sites. The reduction in the annual coal consumption and in the number of gasoline vehicles and the use of particle filters for diesel engines in this area, have contributed to this reduction of SO2, CO and fine PM concentrations, but the increase of the diesel fleet is probably the cause of an increase of the NO2/NO x ratio and the lack of a decreasing trend of NO2 concentrations. Chemical characterisation and receptor modelling analysis results showed that mean contributions to PM10 and PM2.5 levels attributed to anthropogenic sources throughout the 1999–2008 period, decreased at the Madrid urban areas mainly by reductions in their carbonaceous and SO4 2− contents. However, the contribution of mineral dust to PM10 bulk levels did not significantly decrease at the urban sites. Thus, strategies aimed at reducing levels of PM10 and PM2.5 concentrations focussing mainly on road traffic and coal consumption, can be insufficient to reduce the number of days exceeding the PM10 Daily Limit Value (50 μg m−3) at some metropolitan areas, such as Madrid, where crustal content due to anthropogenic activities and natural phenomena is elevated even when the African dust contribution during episodic days is excluded. Changes in the structure of the metropolitan area such as the increase of the Madrid car fleet and of its proportion of diesel vehicles, could also contribute to keep or increase the concentration of other pollutants (NO2) which resulted in increases of the NO3 − contribution to PM10 and PM2.5 levels. [Copyright &y& Elsevier]

CONTEXT: Oral mucositis remains a significant problem in autologous stem cell transplantation (ASCT). OBJECTIVES: This pilot trial assessed the effectiveness of oral cryotherapy plus an oral care protocol in reducing oral mucositis severity in ASCT patients. METHODS: Patients admitted for ASCT were randomly allocated to either the experimental arm (n=23) or usual care (n=23). All participants received information on principles of good oral hygiene and skills training in oral self-care. Patients in the experimental arm had a 60-minute regimen of oral cryotherapy. The primary outcome of oral mucositis severity and secondary outcomes of mucositis-related pain and functional intake of food and fluids were measured at Days -1, 3, 6, 9, and 12. Length of hospital stay was determined by counting backward from discharge day to admission. Perception of tolerability and acceptability of the 60-minute cryotherapy and frequency of the oral care regimen also were assessed. RESULTS: Forty-eight patients were recruited at the study site in six months. The overall mean (SE) of oral mucositis severity for the experimental arm was significantly lower than that for the control group: 0.43 (0.12) vs. 1.14 (0.12); P<0.001, on a 0-4 scale. The overall mean (SE) mucositis-related pain score for the experimental arm also was significantly lower than that for the control group: 0.30 (0.23) vs. 1.64 (0.24); P<0.001, on a 0-10 scale. CONCLUSION: Oral cryotherapy plus an oral care protocol appears to be beneficial in reducing severity of mucositis compared with an oral care protocol alone. [ABSTRACT FROM AUTHOR]

This work focuses on studying the effects of pH (7.0 and 4.5) and protein concentration on the foaming and emulsifying properties of fresh (F) and spray-dried (SD) porcine red cell protein (RCP) concentrates in order to evaluate the proper use of this blood protein as a functional food ingredient. Also, protein solubility is measured through the pH range from 3.0 to 8.0. In each case, all concentrates show a high solubility, although this is significantly affected by pH. Spray drying slightly reduces the solubility at mild acid and neutral conditions. The foaming capacity is found to be dependent on pH as well as on the drying treatment. SD-RCP concentrates show better foaming capacity than F-RCP. The minimum protein concentration required to attain the highest foaming capacity is found under acid pH for the spray-dried concentrates. Although F-RCP shows low foam stability at acid and neutral pH, spray drying and protein content enhance the stability of foams. Emulsifying properties show dependence on pH as well as on protein content. Furthermore, spray drying affects the emulsifying properties but in different ways, depending on pH and protein concentration. [ABSTRACT FROM PUBLISHER]

A control algorithm is proposed for a three-phase hybrid power filter constituted by a series active filter and a shunt passive filter. The control strategy is based on the dual formulation of the compensation system principles. It is applied by considering a balanced and resistive load as ideal load, so that the voltage waveform injected by the active filter is able to compensate the reactive power, to eliminate harmonics of the load current and to balance asymmetrical loads. This strategy improves the passive filter compensation characteristics without depending on the system impedance, and avoiding the series/shunt resonance problems, since the set load-filter would present resistive behavior. An experimental prototype was developed and experimental results are presented. [ABSTRACT FROM AUTHOR]

Abstract: TiO2 surface fluorination is known to produce an enhancement of the photocatalytic oxidation rate of some organic compounds such as phenol, acid orange, azo dye Acid Red 1 and benzoic acid, while leads to a clear decrease of the photooxidation quantum yield of other compounds like formic acid, and dichloroacetate. Here we show that these differences in behaviour cannot be explained in the framework of the classical “Langmuir–Hinshelwood” (L–H) kinetic model, although they are compatible with the predictions of the alternative, recently developed “Direct–Indirect”(D–I) model . For weak electronic interaction of the TiO2 surface with dissolved substrate species, as it is for instance the case for phenol, the D–I model predicts that photooxidation takes place mainly via an interfacial, indirect transfer (IT) mechanism involving inelastic trapping of valence band free holes by terminal, twofold coordinated oxygen ions, and further adiabatic transfer to dissolved substrate species. On the basis of open-circuit voltage measurements, the origin of the photooxidation quantum yield increase observed in these cases when the TiO2 surface becomes fluorinated is attributed to the partial substitution of water molecules adsorbed on terminal Ti sites by fluoride ions, leading to: (1) an interfacial decrease of the electron-hole recombination rate as the surface concentration of recombination centres associated with terminal Ti sites diminishes; (2) an increase of the IT rate of surface trapped holes to reduced dissolved species, because of the upward shift experimented by the semiconductor energy levels with respect to filled electrolyte energy levels. In contrast, for strong electronic interaction of substrate species with the naked TiO2 surface, as it is for instance the case of formate ions at low enough pH, photooxidation mainly take place via an interfacial, direct transfer (DT) mechanism, involving inelastic trapping of valence band free holes by specifically adsorbed substrate species. The photooxidation quantum yield decrease observed in this case is explained to be due to a diminution of the density of TiO2 surface sites active for adsorption of formate ions. The enhanced photogeneration of free OHS and/or photooxidation rate of water molecules in the liquid phase with free VB holes, assumed by some authors as the origin of the observed photooxidation quantum yield increase at the fluorinated TiO2 surface, should be disregarded as far as both processes appears to be thermodynamically and kinetically hindered. [Copyright &y& Elsevier]

Abstract: This work focuses on the effects of adding a chelating agent – such as nicotinic acid (NA, 2% w/v) or nicotinamide (Nam, 2.5% w/v) – along with glucose as a reducing agent (G, 10% w/v) to fresh porcine hemoglobin in order to stabilize its red color during spray-drying and powder storage at room temperature. Correlations between the CIELAB color parameters and the relative percentages of the different hemoglobin derivatives (liganded and deliganded ferrohemoglobin, and methemoglobin) were analyzed. The results indicate that, although little effects could be observed for any of the combined treatments on fresh hemoglobin, they were effective against pigment autoxidation during dehydration and subsequent storage. From the results, it can also be concluded that glucose was the main contributor to the color stabilization of the hemoglobin powder, probably due to its high water retention capacity. [Copyright &y& Elsevier]

Abstract: The purpose of this work was to use image analysis to study the microstructural properties of haemoglobin gels, with structural changes induced by pH conditions, and their correlations with physical properties such as texture and water holding capacity (WHC). Two types of networks showing great differences in the dimensions of the gel structure were obtained as influenced by pH. At pH<5.5 there was a shift from an aggregated to a fine-stranded gel type. Fractal dimension values revealed that more complex structures corresponded to softest and non-exudative gels. Lacunarity and pore size, which were used to study the pore distribution within the network, confirmed that softest gels with high WHC showed large number of small cavities. Finally, correlations between textural attributes, i.e. springiness and adhesiveness, and spatial variability, referred quantitatively to the degree of compactness, were also established. [Copyright &y& Elsevier]

Abstract: UV-B solar irradiance and meteorological variables were measured at the C.I.B.A. site (Low Atmosphere Research Laboratory), University of Valladolid, Spain, between January 2003 and March 2006. Calculated Ångström turbidity and aerosol optical thickness values were evaluated from the direct downward irradiance, surface pressure, air temperature and relative humidity values. Monthly turbidity β values for an average year showed minimum values in winter and maximum values in summer. The obtained values are according to an aerosol standard atmosphere between mean and clean continental model. UV-B model calculations were performed using a radiative transfer tropospheric model, TUV 4.1a; measured and calculated UV-B irradiance values were compared in order to establish possible values of single scattering albedo. The results show that calculated single scattering albedo values are according to an aerosol standard atmosphere between mean and polluted continental model. [Copyright &y& Elsevier]

We describe some details related to a new, general, and efficient implementation of the BSSE-free SCF and second-order Møller–Plesset perturbation theories of intermolecular interactions, based on the “Chemical Hamiltonian Approach” (CHA). The program is applicable for both open-shell and closed-shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA method is faster than the usual “counterpoise correction” scheme for single point calculations, especially for clusters consisting of several molecules. The numerical results provided by these conceptually different schemes, however, have again found to be very close to each other. The CHA scheme is particularly good for providing truly BSSE-free MP2 data for intermolecular potentials. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1505–1516, 2006 [ABSTRACT FROM AUTHOR]

The incidence of hate crime victimization in the states has received scant attention by researchers. Nor is it always clear who feels most vulnerable to hate crime victimization and why. In this research we included hate crime victimization questions in two years (2000, 2001) of a statewide survey. Idaho is a state with a predominately White population. It has been bedeviled with an Aryan Nation's compound and its attendant racist propaganda. We found that many citizens had been the victim of hate crimes in the last year and over the course of their lifetime. Minority group members were disproportionately represented as victims of hate crime and were almost three times as likely to feel vulnerable to it, as White respondents. [ABSTRACT FROM AUTHOR]

Aggregate research on intimate partner violence (IPV) and its context presents special challenges. It was not until the development of the National Incident-Based Reporting System (NIBRS) that it was possible to efficiently cull out the IPV incidents from other crimes in police reports. In this research, we use 7 years of NIBRS data from one rural mountain state to identify the situational descriptors that serve as the ingredients in the "chemistry of crime." We found that there is a tendency for IPV incidents to occur late at night, on the weekends, and on certain distinctive holidays. Such information may confirm what many have known anecdotally and help policy makers to best direct scarce prevention-related resources. [ABSTRACT FROM AUTHOR]

A preliminary assessment carried out in Madrid demonstrates the difficulty of compliance with the new European PM10 tolerances. Daily and annual limiting values would be exceeded at almost all the network stations under the terms of the directive''s second stage. An experimental study, based on the chemical characterisation of the PM10 and PM2.5 fractions sampled at a representative urban site, provides the major mass contents of these two fractions. These are mainly related to two different particle sources: combustion processes including traffic emissions and mineral-origin particles. Nonmineral carbon is the major component of particulate matter in this region, mostly in the PM2.5 fraction, increasing its contribution in wintertime. The second largest component identified in the PM10 mass, is associated with crustal origin particles and is more relevant in summer, whereas the second largest contributor to PM2.5 is secondary particles.In general, PM10 and PM2.5 concentrations show good agreement with traffic-related pollutants, such as nitrogen oxides and CO, being time-correlated in winter pollution episodes. PM1 and PM2.5 have been simultaneous and continuously measured indicating road transport as the main source of these finer fractions. Mineral contribution has been mainly identified in the coarser particles associated with dust resuspension and some long-range transport events of Saharan dust, although they are also present in the finer PM2.5 fraction. [Copyright &y& Elsevier]

Functional Ecology (2004) 18, 87–93 [ABSTRACT FROM AUTHOR]

Proper definitions are proposed to calculate interatomic overlap populations, bond order (multiplicity) indices and actual atomic valences from the results of ab initio quantum chemical calculations, in terms of ‘fuzzy’ atoms, i.e., such divisions of the three-dimensional physical space into atomic regions in which the regions assigned to the individual atoms have no sharp boundaries but exhibit a continuous transition from one to another. The results of test calculations are in agreement with the classical chemical notions, exhibit unexpectedly small basis sensitivity and do not depend too much on the selection of the weight function defining the actual division of the space into ‘fuzzy’ atomic regions. The scheme is applicable on both SCF and correlated levels of theory. A free program is available. [Copyright &y& Elsevier]

The experimental studies on nuclear structure and reactions dealing with nuclei in their isomeric state are, actually, mainly constrained by the difficulty of producing isomeric targets. The CEA/Bruye&grave;res-le-Chaˆtel laboratory has initiated the production of a 177Lum isomeric target. We plan to reach a 45% isomeric purity associated with a number of isomeric nuclei about 1015. This target will be available for experiments at the end of the year 2000. The method performed to produce such targets will be discussed. [Copyright &y& Elsevier]

The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts. © 2001 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Geometries, vibrational frequencies, and interaction energies of the CNH...O[sub 3] and HCCH...O[sub 3] complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Mo\ller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the uncorrected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Abstract Background According to the WHO, low birth weight (<2500 gr) is a primary maternal health indicator as the cause of multiple morbi-mortality in the short and long-term. It is known that air pollution from road traffic (PM 10 , NO 2) and O 3 have an important impact on low birth weight (LBW), but there are few studies of this topic in Spain. The objective of this study is to determine the possible exposure windows in the gestational period in which there is greater susceptibility to urban air pollution and to quantify the relative risks (RR) and population attributable risks (PAR) of low birth weight associated with pollutant concentrations in Spain. Methods We calculated the weekly average births with low birth weight (ICD-10: P07.0-P07.1) for each Spanish province for the period 2001–2009, using the average weekly concentrations of PM 10 , NO 2 and O 3 , measured in the capital cities of the provinces. The estimation of RR and PAR were carried out using generalized linear models with link Poisson, controlling for the trend, seasonality and auto-regressive character of the series and for the influence of temperature during periods of heat waves and/or cold. Finally, a meta-analysis was used to estimate the global RR and PAR based on the RR obtained for each of the provinces. Results The RR for the whole of Spain is 1.104 (CI95%: 1.072, 1.138) for the association between LBW and PM 10 , and 1.091 (CI95%: 1.059, 1.124) for the association between NO 2 and LBW. Our results suggest that 5% of low birth weight births in the case of PM 10 and 8% in the case of NO 2 could have been avoided with a reduction of 10 μg/m3 in the concentrations of these pollutants. Conclusions The impact of the results obtained- with 6105 cases attributable to PM 10 and up to 9385 cases attributable to NO 2 in a period of 9 study years- suggest the need to design structural and awareness public health measures to reduce air pollution in Spain. Highlights • Air pollutants are increasing in our cities playing an active role on LBW. • Reducing 10 μg/m3 in PM10 could have avoided a 5% of LBW. • Reducing 10 μg/m3 in NO2 could have avoided a 8% of LBW. • In Spain 6105 LBW cases attributable to PM10 and 9385 to NO 2 in 9 years occurred. [ABSTRACT FROM AUTHOR]

Studies that analyse the impact on mortality of particulate matter (PM) produced by biomass combustion from wildfires mostly focus on a single city or on cities in different countries, with very few concentrating on one country as a whole. Accordingly, the aim of this paper was to analyse the impact that PM has on daily mortality in Spain on days with biomass combustion from wildfires. To analyse natural PM advections the Ministry of Agriculture and Fishing, Food & Environment divides Spain into 9 geographical regions. One province representative of each region for was selected analysis purposes, with provincial daily natural-cause mortality across the period 2004–2009 as the dependent variable, and daily mean PM concentrations in the provincial capital as the independent variable. We controlled for the effect of other chemical pollutants (NO 2 and O 3 ), maximum daily temperature on heat-wave days, day of the week, trends, seasonalities and the autoregressive nature of the series, using generalised linear models with the Poisson regression link to calculate relative risks (RRs) and the increase in RR (IRR) of PM-related mortality. The analysis was performed for days with and without biomass advections (DBA and DNBA respectively), with a breakdown by year, summer, and the remainder of the year (i.e., excluding summer). The results indicated that daily mean PM concentrations were higher on DBA than on DNBA, with statistically significant differences in most provinces. Furthermore, PM 10 was associated with higher daily mortality on DBA in regions where wildfires were most frequent, but not in the remaining provinces. This translated as an IRR per 10 μg/m 3 of PM of 7.93 (2.36–13.81) in the North-west, 3.76 (1.36–6.22) in the Centre and 4.46 (2.99–5.94) in the South-west, values which in all cases were statistically higher than those obtained on DNBA. The increase in PM caused by biomass advections from wildfires is linked to a significant IRR of mortality in Spain. Hence, the fact that wildfires are likely to become increasingly frequent in the context of climate change makes this type of analysis particularly necessary. [ABSTRACT FROM AUTHOR]

Aerosol measurements at two AERONET (AErosol RObotic NETwork) sites of the Iberian Peninsula: Madrid (40°.45N, 3.72W) and La Coruña (43°.36N, 8°.42W) have been analyzed for the period 2012–2015 to assess aerosol optical properties (intensive and extensive) throughout the atmospheric column and their radiative forcing (RF) and radiative forcing efficiency (RF eff ) estimates at the Bottom and Top Of Atmosphere (BOA and TOA respectively). Specific conditions as dust-free and African dust have been considered for the study. Unprecedented, this work uses the quantification of the African dust aerosol at ground level which allows us to study such AERONET products at different intensity levels of African events: Low (L), High (H) and very high (VH). The statistical difference between dust-free and African dust conditions on the aforementioned parameters, quantified by means of the non-parametric Kolmogorov-Smirnov test, is quite clear in Madrid, however it is not in La Coruña. Scattering Angstrom Exponent (SAE) and Absorption Angstrom Exponent (AAE) were found to be 1.64 ± 0.29 and 1.14 ± 0.23 respectively in Madrid for dust-free conditions because typical aerosol sources are traffic emissions and residential heating, and black carbon is an important compound in this aerosol kind. On the other hand, SAE and AAE were 0.96 ± 0.60 and 1.44 ± 0.51 for African dust conditions in this location. RF (at shortwave radiation) seems to decrease as the African dust contribution at ground level is larger which indicates the cooling effect of African dust aerosol in Madrid. We have also proved the potential of a 2D-cluster analysis based on AAE and SAE to differentiate both situations in Madrid. Conversely, it is suggested that aerosols observed in La Coruña under dust-free conditions might come from different sources. Then, SAE and AAE are not good enough indicators to distinguish between dust-free and African dust conditions. Besides, as La Coruña is at a further distance than Madrid from the African dust source it is believed that aerosol optical properties might significantly change due to some deposition and aging/coating process and therefore the cooling effect (RF decreases as the African dust contribution at ground level is larger) is not observed. [ABSTRACT FROM AUTHOR]

Local structural rearrangements in lead-based complex perovskites of the type (Ba1− xPb x)(In0.50Nb0.50)O3 responsible for transition from ferroelectric [Ba(In0.50Nb0.50)O3] to relaxor [Pb(In0.50Nb0.50)O3] are examined by careful analysis of their Raman spectra. Subtle changes in the bonding brought about by the differences in the chemical nature of A- and B-site cations have been correlated with the dynamic A-O-B coupling. Deviations in the local structure as a result of such bonding preferences have been confirmed by studying the changes in the Raman spectra when Nb5+ is substituted by Sn4+ as the third B-site cation. [ABSTRACT FROM AUTHOR]

Presents a study that investigated the optical properties of aluminum-gallium phosphide semiconductor alloys using electrolyte electroreflectance. Relationship between transition energies and alloy composition; Determination of the flatband potential of the alloys; Analysis of the indirect energy gap of the samples.

Summary [ABSTRACT FROM AUTHOR]

Traveller's diarrhoea (TD) is the most common illness reported in international travellers. TD is caused by a wide range of pathogens, including bacteria, viruses and parasites. Multiplex PCR assays can be especially useful for studying the aetiology of TD. The first objective of this study was to evaluate the utility of the commercially available multiplex PCR ( xTAG® Gastrointestinal Pathogen Panel (GPP)) for the diagnosis of TD. A total of 185 stool specimens obtained from 174 patients were processed using the GPP assay. This test detected 86 pathogens in 67 stool samples (67/185, 36.2%). Sixteen pathogens out of 86 were also detected by routine testing. The remaining pathogens ( n = 70) required further confirmation by alternative techniques. Finally, 60 out of 70 pathogens were confirmed. The second objective of this study was to analyse the aetiology of TD based on the results obtained by the GPP test and routine methods. The primary pathogens causing TD were Shigella (24.2%) followed by enterotoxigenic Escherichia coli (ETEC) (23.2%), enteroaggregative E. coli (14.7%) and Giardia (13.7%). Significant regional differences were observed for ETEC with 19.4% of TD cases acquired in Africa, 11.3% in Asia and none in South Central (SC) America (p 0.01), Giardia was found in 1.5% of cases among those who had travelled to Africa, 14.1% of those who had travelled to Asia and 3% of those who had travelled to SC America (p 0.01). In conclusion, the GPP test improved the detection of enteropathogens and allowed better assessment of the aetiology of TD. [ABSTRACT FROM AUTHOR]

Abstract: Literature data concerning TiO2 photocatalytic oxidation of two model organic substrates, phenol and formic acid, are shown to be incompatible with the behavior predicted by the Langmuir–Hinshelwood (L–H) kinetic model. These data are reanalyzed in detail from a kinetic/mechanistic point of view to the light of the direct–indirect (D–I) model (D. Monllor-Satoca, R. Gomez, M. Gonzalez-Hidalgo, P. Salvador, Catal. Today 129 (1–2) (2007) 247), developed as an alternative to the L–H model. Two interfacial charge transfer mechanisms are considered by the (D–I) model: the indirect transfer (IT) mechanism, which is concerned with the adiabatic transfer of holes trapped at TiO2 terminal oxygen ions to dissolved substrate species, and the direct transfer (DT) mechanism dealing with the inelastic transfer of free holes to specifically adsorbed substrate species. While IT is the only mechanism taking place in the absence of specific adsorption, both DT and IT mechanisms actuate simultaneously under specific adsorption, although DT prevails on IT at high enough UV illumination intensity. On the experimental basis that in aqueous solution phenol is not specifically adsorbed on TiO2, it is shown that the experimental photodegradation rate dependence on photon flux (ρ) and phenol concentration (C) is not compatible with a Langmuir type expression, but can be fitted by the photooxidation rate expression (dC/dt)=[(aC)2 +2k 0 aρC]1/2 − aC, as predicted by the D–I model for IT, where a is an experimental parameter involving the rate constants for electron–hole recombination and transfer of photogenerated electrons and holes at the semiconductor–electrolyte interface. An apparent dependence of a on ρ and C is observed experimentally. Two possible hypothesis are invoked in order to explain this behaviour:a shift of the TiO2 energy levels, due to an accumullation of electric charge at the semiconductor surface, and/or the partial contribution of inelastic DT of holes to incipiently adsorbed phenol species. Evidence is given that the photooxidation rate of formic acid, which is shown to be specifically adsorbed on TiO2 in the presence of water, depends linearly on ρ, even at high enough photon flux values, as predicted by the D–I model when DT prevails on IT, but in contradiction with the behavior predicted by the L–H model. [Copyright &y& Elsevier]