Miracle-dz/UniFAR-FTUs huggingface dataset:
Spectroscopic Studies of 5-Coordinate Silicon Compounds

A detailed study of the structural and chemical features of a series of novel compounds in which silicon is in 5-coordination with respect to oxygen has been carried out using XRD, FTIR, solid-state NMR, and ESCA. All compounds contain glycolate groups and different charge-balancing alkali-metal cations. NMR confirms that only 5-coordinate Si is present. There is a unique set of ESCA core level binding energies for these materials. Peak positions may be influenced by (1) the coordination number of Si, (2) the presence of organic moieties, and (3) the kind and concentration of cations. All binding energies in the 5-coordinate silicon compound with Cs + are shifted with respect to those in other compounds to suggest that effects (1) and (3) are dominant
Latitudinal distribution of sources and sinks of CO2 - Results of an inversion study

A two-dimensional inversion calculation is used to estimate the distribution of surface sources of atmospheric CO 2 in space and time. These estimates are then modified to account for the role of CO and CH 4 in the atmospheric carbon budget. The results confirm previous estimates of a weak (oceanic) sink in the southern hemisphere of 1.3 Gt C yr -1 and a northern sink of 1.9 Gt C year -1 . These sink strengths are disproportionate to the ocean areas although, compared to our previous studies, the CO correction has reduced the degree of disproportion. Because of a number of near cancellations, the CO correction leads to little change in the net carbon budget of the tropics. Combining the net release estimate for the region 12°S to 12°N with independent estimates of oceanic CO 2 release implies that, in this region, the terrestrial biomass is nearly constant or even slowly increasing, in spite of massive deforestation. The implications for the global carbon budget are discussed. DOI: 10.1034/j.1600-0889.1991. 00010.x
Ozone Chemistry during the 2002 Antarctic Vortex Split

Abstract In September 2002, the Antarctic polar vortex was disturbed, and it split into two parts caused by an unusually early stratospheric major warming. This study discusses the chemical consequences of this event using the Chemical Lagrangian Model of the Stratosphere (CLaMS). The chemical initialization of the simulation is based on Halogen Occultation Experiment (HALOE) measurements. Because of its Lagrangian nature, CLaMS is well suited for simulating the small-scale filaments that evolve during this period. Filaments of vortex origin in the midlatitudes were observed by HALOE several times in October 2002. The results of the simulation agree well with these HALOE observations. The simulation further indicates a very rapid chlorine deactivation that is triggered by the warming associated with the split of the vortex. Correspondingly, the ozone depletion rates in the polar vortex parts rapidly decrease to zero. Outside the polar vortex, where air masses of midlatitude origin were transported to the .
Direct gas chromatographic determination of carbamate pesticides and their formulation

A method for the direct determination of carbamate pesticides and their formulation by gas chromatography (GC) was developed. Four causes for the thermal decomposition of carbamates during GC were found, these being tarry matter remaining in the injection port, the active site on the glass column wall, neutral or weakly alkalic column packings, and inert ingredients of the formulation. To prevent carbamate decomposition by these causes, a dimethyldichlorosilane (DMCS)-treated glass insert injection port was used, which was always cleaned to remove any tarry matter, together with a DMCS-treated glass column, weakly acidic column packing (Thermon® 3000 on Shimalite® WP), and formic acid with which the formulation samples were injected into the GC. With these improvements, all of 8 N-methylcarbamates, i.e., BPMC, MPMC, MTMC, propoxur, aminocarb, bendiocarb, carbofuran and NAC (carbaryl), were de-termined directly and quantitatively with a 0.2% to 0.4% of coefficient of variation (C.V.). The formulations of B.
Coaches’ eye as a valid method to assess biological maturation in youth elite soccer

Consideration of maturity is recommended in the talent identification and development process. Skeletal age (SA), prediction of age of peak height velocity (APHV) and an estimation of biological maturation by coaches’ eye of 121 soccer players were compared. The SA of soccer players was 13.9 ± 1.1 years, and did not differ significantly from chronological age (CA). Agreement between the SA-CA classifications and APHV was 65.5%. Spearman rank-order correlation (rs) between maturity classifications was moderate, kappa (k) was 0.25. Agreement between SA-CA classifications and coaches’ eye was 73.9%. The rs between maturity classifications was strong, k was 0.48, which was better than the widely used APHV assessment. Therefore, estimations of experienced coaches seem to be an acceptable alternative method for classifying maturity in youth athletes.
Essential oil chemotypification and secretory structures of the neglected vegetable Smyrnium olusatrum L. (Apiaceae) growing in central Italy

As part of our research on local plants, including neglected horticultural crops to be rediscovered as culinary vegetables, we focused on Smyrnium olusatrum, a biennal herb used in cuisine for many centuries by Romans that has now been replaced by celery. We investigated the essential oil compositions of different plant organs collected in 18 populations of central Italy (Marche, Umbria, Abruzzo, Tuscany and Latium) by gas chromatography (GC) with a flame ionization detector and GC with mass spectrometry (MS) to identify the main chemotypes that occur. Owing to the presence of thermosensitive molecules such as isofuranodiene, curzerene and germacrone undergoing Cope-rearrangement during the GC run, a truthful quantitative determination of these constituents was accomplished by high-performance liquid chromatography with a diode-array detector (HPLC-DAD). Chemical data were supported by a chemometric technique in the form of principal component analysis, which allowed identification of chemical differences among organs. Furanosesquiterpenoids were the main fraction of the oils, with isofuranodiene as the most abundant in flowers and roots, furanoeremophil-1-one in leaves and roots and 1-β-acetoxyfuranoeudesm-4(15)-ene in fruits. To complete the phytochemical analysis, polar compounds such as chlorogenic acid, isoquercitin, 3-indoleacetic acid and saccharose were isolated from the ethanolic extracts of the plant by column chromatography and structurally elucidated by nuclear magnetic resonance. More- over, a morphological and histochemical survey on the secretory structures was performed, with the special aim to localize the sites of terpenes biosynthesis in both above- and belowground organs. Overall, the results can be considered important in the light of the recent interest in neglected edible plants for botanical food supplements and functional foods market. Copyright © 2014 John Wiley & Sons, Ltd.
Effects of Restricted Water Intake on Performance in a Cold Environment.

Abstract : Eighteen male subjects were housed for 10 days in an environmental chamber maintained at 70 F for the first 3 days and then lowered to -10 F for the next 5 days and maintained at 70 F for the last 2 days. Subjects received a standard ration containing 4500 kcal and either 1.5L (Group 1) or 3.0L (Group 2) of water per day beginning on the first cold day. All subjects were slightly dehydrated (2% BW) prior to cold exposure. After exposure, the weight loss for Group 1 was 3.49 + or - 0.35% BW (p .05) while Group 2 regained most of their initial loss and was down only . 14 + or - 0.35% BW. There was no significant difference in the groups' ability to perform endurance tests, but Group 1 showed a significant degree of hand cooling (p .01). These data indicate that exercise can be performed satisfactorily even when subjects are not well hydrated, but their response to environmental conditions is adversely affected. The data further indicate that a person can function and remain hydrated on 3.OL water/day under severe conditions.
Case studies in interfacial stability and solidification

In planar-flow melt spinning, liquid metal is rapidly solidified, against a heat-sink wheel, into thin ribbons which adhere to the substrate wheel. In the absence of a blade to mechanically scrape the ribbon off the wheel, it may wrap fully around and re-enter the solidification region, called ‘catastrophic’ adhesion. Otherwise, detachment occurs part way around the wheel, called ‘natural’ detachment. Natural detachment occurs through a release of thermo-elastic stress after sufficient cooling of the ribbon, according to prior studies. This note extends prior work by invoking a crack propagation view of natural detachment which, when combined with a simple model of the thermoelastic stress build-up and ribbon cooling, yields an adhesion/detachment criterion characterized by an interfacial adhesion/fracture energy γ. For aluminum-silicon alloys frozen against a copper substrate, we report γ ≈ 60N/m. The criterion can be used to predict detachment once a heat transfer coefficient is known. We obtain this parameter from natural detachment experiments and then use it to predict catastrophic adhesion in a semi-empirical way. Our note puts a quantitative foundation underneath qualitative discussions in the literature. Alternatively, it demonstrates how the interfacial strength of adhesion, a property only of the pair of adhering materials, might be measured based on sticking distance experiments. Adhesion upon solidification and subsequent detachment can be important to controlling fabrication in a wide range of material ∗Manuscript accepted for publication by Metallurgical and Materials Transactions B, coauthor PH Steen.
Preparation, characterization, and oxygen scavenging capacity of biodegradable α‐tocopherol/PLA microparticles for active food packaging applications

In this work, a biodegradable oxygen scavenger system, which consists of α-tocopherol-loaded poly(lactic)acid microparticles containing 40 wt% of the natural antioxidant agent, was prepared by an oil in water (O/W) emulsion-solvent evaporation method. The preparation procedure assured high encapsulation efficiency and production yield and gives no noticeable alteration of the molecular structure of the microencapsulated active α-tocopherol, as demonstrated by Fourier-transform infrared and thermogravimetric analyses measurements. The produced active microparticles are semicrystalline and are characterized by suitable morphology (size and shape) to have satisfactory flowability to be used as active powder additive in conventional polymer extrusion technologies. Both the scavenging capacity and rate are in line with the values required for an effective oxygen scavenger system. POLYM. COMPOS. , 2015. © 2015 Society of Plastics Engineers
Formamidinium and Cesium Hybridization for Photo‐ and Moisture‐Stable Perovskite Solar Cell

Although power conversion efficiency (PCE) of state‐of‐the‐art perovskite solar cells has already exceeded 20%, photo‐ and/or moisture instability of organolead halide perovskite have prevented further commercialization. In particular, the underlying weak interaction of organic cations with surrounding iodides due to eight equivalent orientations of the organic cation along the body diagonals in unit cell and chemically non‐inertness of organic cation result in photo‐ and moisture instability of organometal halide perovskite. Here, a perovskite light absorber incorporating organic–inorganic hybrid cation in the A‐site of 3D APbI3 structure with enhanced photo‐ and moisture stability is reported. A partial substitution of Cs+ for HC(NH2)2+ in HC(NH2)2PbI3 perovskite is found to substantially improve photo‐ and moisture stability along with photovoltaic performance. When 10% of HC(NH2)2+ is replaced by Cs+, photo‐ and moisture stability of perovskite film are significantly improved, which is attributed to the enhanced interaction between HC(NH2)2+ and iodide due to contraction of cubo‐octahedral volume. Moreover, trap density is reduced by one order of magnitude upon incorporation of Cs+, which is responsible for the increased open‐circuit voltage and fill factor, eventually leading to enhancement of average PCE from 14.9% to 16.5%.
MEA/water/AQ-pulping of wheat straw

Abstract Annual plant pulping is faced with serious challenges. Traditional pulping processes with bleaching in chlorine based sequences and without appropriate chemical recovery system cannot be tolerated anymore. Alternative pulping processes with non-conventional chemicals, such as organic solvents, e.g., monoethanolamine (MEA), might be suited for an environmentally sound process with a closed mill system. Thus, pulping of wheat straw with MEA as the main delignifying agent was investigated in comparison to soda and soda/AQ pulps as references. The main focus was placed on reduction of the cooking temperature in order to avoid heat-induced MEA degradation. The temperature was reduced stepwise from 165°C to 130°C. At 150°C, a sufficient delignification was achieved. MEA was partly substituted by water and the resulting decrease of the delignification rate could be compensated by addition of anthraquinone (AQ). After optimization of the process, a pulp with a kappa number of 17 was obtained at a total yield of 56% based on o.d. straw. This pulp was selected for bleaching. Both, O/Q/OP/DQ/P (“ECF light”) and O/Q/OP/ZQ/P (TCFZ) bleaching were applied. NaOH was substituted by MEA as alkali source in the oxygen delignification stage. Up to 50% delignification rate was achieved under these moderate conditions. In the ECF light bleaching sequence, a brightness of 80% ISO was reached at a kappa number level below 3. In TCFZ bleaching, an even somewhat higher brightness was achieved at a kappa number level below 1. A yield of fully bleached screened pulp of around 50% (based on o.d. straw) was obtained. The strength properties of the MEA pulp were improved after bleaching. ECF bleaching resulted in slightly better pulp strengths than the TCFZ alternative. MEA forms in combination with water and AQ a very selective pulping system providing effective delignification and maintaining extremely high yields. MEA/water/AQ pulping should be regarded as a serious, environmentally friendly alternative to soda or soda/AQ pulping to produce high-quality pulp from wheat straw.
Early defoliation in a temperate warm and semi‐arid Tempranillo vineyard: vine performance and grape composition

Background and Aims Early defoliation (ED) can reduce vine yield and improve fruit composition in vigorous vineyards. The objective of this study was to test the effectiveness of this technique for the Vitis vinifera (L.) cultivar Tempranillo under the temperate warm and semi-arid climatic conditions of south-eastern Spain. Methods and Results Four treatments were applied over three seasons to drip-irrigated vines, planted with rows orientated north–south and shoots vertically positioned. Non-defoliated vines (control) were compared with vines defoliated either just before anthesis (phenological stage H, treatment ED) or at fruitset [phenological stage J, treatment late defoliation (LD)]. In the fourth treatment, only the leaves facing east were removed at phenological stage H (treatment east ED). In the fourth experimental season, all treatments were managed similarly. Defoliation did not reduce fruitset but reduced berry mass, particularly in the ED and the LD treatments. Defoliation, however, had a cumulative negative effect on vine bud fertility. Even in the fourth experimental season, the yield of the ED treatment was 18% lower than that of the control. Both the ED and particularly the LD treatments increased berry total soluble solids (TSS) and phenolic concentration. The effect of leaf removal on berry TSS and phenolic concentration was not significant in the east ED treatment. Conclusions Defoliation at fruitset was the most effective treatment for increasing berry phenolics and TSS while maintaining must acidity. Growers should take into account, however, the important yield penalty because of defoliation, particularly in the mid-term. Significance of the Study Early defoliation of Tempranillo grapes growing in semi-arid and temperate climates needs to be applied with caution and probably limited to specific seasons while consecutive defoliations should be avoided.
Model of Heat and Mass Transfer in an Industrial Counter-Current Spray-Drying Tower

The paper presents a unique methodology of CFD modeling of heat and mass transfer during a counter-current spray-drying process based on the concept of a negative heat source reflecting the energy necessary for evaporation of water. The volumetric internal heat source term in Navier-Stokes equations describing heat transfer was used to determine energy transfer from explicit to latent heat. Total power consumption during the drying process was estimated on the basis of extensive industrial measurements of air temperature distribution along the axis and radius during regular tower operation. The probability function to control the distribution of density of power consumption as a function of the distance from the atomizers was determined by the trial and error method to fit experimental temperature measurements in the industrial tower. This approach allowed us to carry out 3D CFD accurate calculations of the counter-current spray-drying process analyzing continuous phase only. General methodology applied in the developed CFD model of heat and mass transfer is universal and can be applied for scaling up of the countercurrent spray-drying process.
Synthesis of 1α-hydroxycorticosterone

1α-Hydroxycorticosterone (5), previously isolated from the skate (genus Raja), has been prepared from corticosterone 21-acetate via its 1,2,6,7-tetradehydro- and 1α,2α-epoxy-6,7-didehydro-derivatives. The configuration at C-1 has been established by polarimetry.
The simulated vibrational spectra of HfO2 polymorphs

The Raman and infrared (IR) spectra of HfO2 polymorphs are simulated within the framework of density functional perturbation theory. The joint lattice-dynamical model treatment of the monoclinic, orthorhombic-I, orthorhombic-II and tetragonal-polymorphs of HfO2 is conducted with an emphasis on the evolution of their vibrational spectra. Our method is based upon the local density approximation with Hartwigsen–Goedecker–Hutter-type pseudopotentials and it gives a precise description of the phonon energies in these polymorphs with small deviations relative to the available experimental data. The simulated Raman spectra of the orthorhombic-I and II HfO2 are consistent with the data from high-pressure experiments, which indicates that these samples are well crystallized and randomly oriented. Rigid assignments of all the Raman peaks of these four polymorphs are obtained. Further, the simulated IR spectra of these four polymorphs are firstly presented, and the characteristics of these spectra are obtained, which provide potential ways to identify these phases in production environments.
Classes de gotas e volumes de aplicação na dessecação de coberturas vegetais

Objetivou-se verificar a influencia das classes de gotas e volumes de aplicacao na dessecacao de Urochloa ruziziensis e Conyza sp. Para tal foi conduzido dois ensaios sob o delineamento de blocos casualizados, com quatro repeticoes, em esquema de parcelas subdivididas 2x4. As parcelas foram constituidas de classes de gotas (gotas muito finas e gotas ultra grossas) e as subparcelas por quatro volumes de aplicacao (50, 100, 150 e 200 L ha -1 ). Para a dessecacao foi utilizado o herbicida glyphosate nas doses de 0,975 e 1,3 kg de e.a. ha -1 para o controle das coberturas vegetais Urochloa ruziziensis e Conyza sp. , respectivamente. O herbicida saflufenacil foi utilizado na dose de 49 g de i.a. ha -1 em associacao ao glyphosate para o controle de Conyza sp. Na aplicacao foi utilizado pulverizador pressurizado por CO 2 com pontas de pulverizacao do modelo ATR 1,0 e AI 110015. Aos 5, 10, 15 e 20 dias apos a aplicacao (DAA) dos herbicidas foram realizadas avaliacoes visuais da porcentagem de controle da Urochloa ruziziensis e da desfolha no caso de Conyza sp. Aos 25 DAA foi realizada uma avaliacao de porcentagem de rebrote de plantas de Conyza sp. Conclui-se que a classe de gotas ultra grossa e eficiente na dessecacao de Urochloa ruziziensis com volumes de ate 50 L ha -1 enquanto que a classe de gotas muito fina diminui a eficacia com a reducao do volume de aplicacao. Constatou-se tambem que a reducao do volume de aplicacao aumenta a possibilidade de rebrotes na dessecacao de Conyza sp.
THEORETICAL PREDICTIONS OF THE STRUCTURAL, ENERGETIC AND ELECTRONIC PROPERTIES OF Ca-Sn, Sr-Sn AND Mg-Ca-Sr-Sn COMPOUNDS

The structural, energetic and electronic properties of the binary intermetallic compounds in Ca-Sn, Sr-Sn systems and Mg2Sn, Mg2Sr, Mg2Ca and ternary compounds MgCaSn and MgSrSn have been investigated by means of first-principles method within the framework of density functional theory. Based on the calculated results, the lattice constants, enthalpies of formation and cohesive energy for the these compounds were compared with previous experimental and theoretical investigations. It was indicated that Mg2Sn phase has most stable structure and the strongest alloying ability of three Mg-alloys (Mg2Sn, Mg2Sr and Mg2Ca). The structure stability of the binary Ca-Sn and Sr-Sn intermetallic compounds increases with decreasing Ca or Sr composition. Moreover, the stability of the ternary intermetallic compounds MgCaSn and MgSrSn which is the solid solution of Mg in Ca2Sn and Sr2Sn compounds, respectively, decreases in comparison with Ca2Sn and Sr2Sn. These results were also supported by the analysis of densities of states (DOS). DOS results indicated that the difference in stability for the Ca-Sn and Sr-Sn intermetallics could be attributed to the bonding electron numbers at the upper region of the valence band, which was cut by Fermi level. Moreover, the electronic structure of the Ca-Sn and Sr-Sn intermetallics also showed a strong hybridization between Ca-3d or Sr-3d and Sn-5p states, which played a significant role in the bonding mechanism of Ca-Sn, Sr-Sn, MgCaSn and MgSrSn intermetallics.
Effects of Total Dissolved Solids on Aquatic Organisms: A Review of Literature and Recommendation for Salmonid Species

Total dissolves solids (TDS) are naturally present in water or are the result of mining or some industrial treatment of water. TDS contain minerals and organic molecules that provide benefits such as nutrients or contaminants such as toxic metals and organic pollutants. Current regulations require the periodic monitoring of TDS, which is a measurement of inorganic salts, organic matter and other dissolved materials in water. Measurements of TDS do not differentiate among ions. The amount of TDS in a water sample is measured by filtering the sample through a 2.0 I¼m pore size filter, evaporating the remaining filtrate and then drying what is left to a constant weight at 180ÂoC. The concentration and composition of TDS in natural waters is determined by the geology of the drainage, atmospheric precipitation and the water balance (evaporation-precipitation). The mean salinity of the worldâs rivers is approximately 120 mg L-1 and the major anion found in natural waters is bicarbonate. The most commonly occurring cation in fresh water is calcium. Changes in TDS concentrations in natural waters often result from industrial effluent, changes to the water balance (by limiting inflow, by increased water use or increased precipitation), or by salt-water intrusion. It is recommended that different limits for individual ions, rather than TDS, be used for salmonid species. These limits should be based on the effect of the ion on fertilization and egg development.