Miracle-dz/UniFAR-FTUs huggingface dataset:
Localized low-frequency dynamics in SiO2 glass

We have carried out ab initio molecular orbital calculations on a cluster of atoms modeling the medium-range structure in SiO2 glass to investigate its low-frequency vibrational properties. The model cluster is composed of several types of n-membered silica rings (n=3, 4, 5, and 6), and its geometry was completely optimized at the Hartree–Fock/3-21G(*) level. We have shown that the optimized structural parameters (the average Si–O, O–O, and Si–Si bond distances Si–O–Si and O–Si–O bond angles) are in good agreement with the observed ones. The three- and four-membered rings resulted in regular geometries, namely, a nearly planar and a puckered configuration, respectively, whereas the optimized geometries of the five- and six-membered rings were rather distorted. The frequency calculations on the cluster have demonstrated that relative rotations of the SiO4 tetrahedra occur in the low-frequency (⩽150 cm−1) vibrational region. The calculated vibrational density of states exhibits a maximum at ∼45 cm−1 that ma.
Effect of alkyl chain length of o-hydroxyoxime on the extraction of copper.

The solvent extraction of copper by use of the homologous series of o-hydroxyoxime with different alkyl chains was studied to elucidate the extraction mechanism. The physicochemical properties of hydroxyoxime required to evaluate the extraction rate, such as the distribution constant, interfacial properties, pKa and extraction constant, were measured. The forward and stripping extraction rates were measured by a Lewis-type transfer cell. The extraction rate of copper by a water-soluble, surface-inactive agent can be reasonably interpreted by considering the diffusion process with complex formation in the aqueous stagnant layer. Complex formation is limited by the rate of 1:1 complex formation. On the other hand, the extraction rate with an insoluble, surface-active reagent can be interpreted by the interfacial reaction, which is limited by the reaction rate between the adsorbed 1:1 complex and the dissolved reagent in the aqueous phase.
Anaerobically Digested Dairy Manure as Fertilizer for Maize in Acid and Alkaline Soils

Abstract Anaerobically digested animal manure is a potentially useful by-product from CH4 generation facilities on farm businesses. Two greenhouse experiments were conducted using an acid and alkaline soil to determine the relative effectiveness of anaerobically digested dairy manure compared to undigested dairy manure and inorganic N for increasing maize (Zea mays L.) growth in the early vegetative stage of development. The first experiment compared digested manure with (NH4)2SO4 at 0 to 400 mg total N kg−1 dry soil applied to Mardin (pH 4.9; coarse-loamy, mixed, active, mesic Typic Fragiudepts) or Honeoye (pH 7.2; fine-loamy, mixed, mesic Glossoboric Hapludalfs) soils. In the second experiment, digested manure at 200 mg total N kg−1 dry soil was applied to the soils and compared with fresh dairy manure, Ca(NO3)2, NH4NO3, and (NH4)2SO4 applied at the same total N rate. Also, an unamended treatment was included. In both experiments, shoot dry wt and total plant N after manure applications were equal or greater than inorganic fertilizer applications across both soil types, and maize yields from digested manure in the acid soil were as good or better than the yields in the alkaline soil. Differences could not be attributed solely to plant available nitrogen (N) (NH4-N + NO3-N) in the soil as there was similar or greater quantities of available N in the inorganic fertilizer treatments as in the digested manure treatment. Anaerobically digested dairy manure appears to be more effective for increased maize growth in early stages of development than inorganic fertilizer N sources if applied to an acid soil rather than to an alkaline soil.
The Effect of Paying Parents to Adopt: Evidence from Minnesota's Foster-Care System

Con el objetivo de aumentar la tasa de adopción de niños mayores, el programa Northstar Care, implementado en el estado de Minnesota en el año 2015, eliminó la penalización a la adopción (la disminución de las transferencias financieras asociadas a la adopción) para niños de seis y más años, mientras que las mantuvo para niños menores de seis años. Usando una estrategia de estimación de diferencias-en-diferencias y controlando por un abundante conjunto de variables, se encuentra que los padres respondieron positivamente al cambio en los pagos financieros directos, toda vez que la tasa anual de adopción para niños entre seis y once años aumento en aproximadamente 7 puntos porcentuales (22% en la media) como resultado del programa. Adicionalmente, se encuentra evidencia de comportamiento estratégico, ya que la tasa de adopción de los niños más pequeños aumentó temporalmente en 11 puntos porcentuales (26% en la media) en el año anterior a la implementación del programa.
Second-generation photocatalytic materials: anion-doped TiO2

Previous experimental studies describe an efficient photoresponse in the visible-light region for anion-doped TiO2. Doping with carbon, nitrogen, as well as sulfur, yields promising second-generation photocatalysis with TiO2. We present a theoretical investigation of substitutional anion doping in TiO2 and discuss doping effects on the electronic structure, and subsequently the photoactivity. The resulting bandgap narrowing predicted in this work is consistent with experimental observations. Furthermore, we discuss the effects of doping concentration on the localization properties of the valence band edge. Our systematic study of anion-doped TiO2 implies that the carbon-doped TiO2 is the most promising due to a significant overlap between the O 2p state and the carbon states near the valence band edge. Additionally, carbon dopants produce the largest valence band red shift of the three anion-doped TiO2 studied.
Pyridine-catalysed chromenylation of mono-chelated meta-dihydric phenols with mono-, sesqui- and di-terpene aldehydes: synthesis of rubranine and flemingins A-, B- and C-methyl ethers

meta-Dihydric phenols in which one hydroxy-group is engaged in chelation, undergo pyridine-catalysed reaction with citral to give chromens, further cyclisation to ‘citrylidene’ types being inhibited. The reaction is deployed to synthesise the three natural flemingins, A (VIII), B (IX) and C (X) as their methyl ethers. Pinocembrin (XXIV) condenses with citral, with cleavage of the chromone accompanying the initial chromenylation. By use of the newly formed hydroxy-group, cyclisation continues and the product is the ‘citrylidene’-type (XXVI) having a cinnamoyl substituent. This has proved to be identical with the new natural product rubranine, recently isolated from rosewood. Chromenylation of 2-methyl-5,7-dihydroxychromone with citral has been studied. Farnesal and phytal condense with mono-chelated meta-dihydric phenols in the same way as citral, giving long-chain chromens.
Design, Calibration, and Field Performance of a Miniature Diffusion Size Classifier

Due to the increasingly widespread use of engineered nanoparticles and the increasing number of persons handling them, there is a need to monitor the personal exposure of these persons. Current gravimetric and optic methods are rather insensitive for nanoparticles ( <∼ 100 nm), and therefore not suitable for this task. To help solve this problem, we have miniaturized an instrument capable of measuring nanoparticles developed earlier by our group; the diffusion size classifier (DiSC). The instrument is now handheld (4 × 9 × 18 cm), and can easily be used for personal exposure monitoring, opening up applications for workplace exposure monitoring (for engineered nanoparticles but also for traditional workplace aerosols such as welding fumes or combustion exhaust) and medical studies. The DiSC measures the particle number concentration and the average particle diameter of an aerosol, however, like most simple instruments, it is nonspecific, i.e., it detects all nanoparticles and cannot distinguish between background aerosol and specific engineered nanoparticles. In this paper, we first present the instrument design and the calibration procedure for the miniature DiSC, followed by some results from comparisons with traditional aerosol instruments in the field.
Tetraethylammonium dichlorido[N,N′‐(o‐phenylene)bis(isoquinoline‐2‐carboxamidato)‐κ4N]cobaltate(III)

In the title compound, (C8H20N)[Co(C26H16N4O2)Cl2], the four N atoms of the N,N′-(o-phenyl­ene)bis­(isoquinoline-2-carboxamidate) (biqb2−) ligand form the equatorial plane of a distorted octa­hedral coordination environment around the CoIII ion, while two chloride ligands are axially coordinated. The Co—Namide distances are significantly shorter than the Co—Npyrid­yl distances. The dihedral angle between the two isoquinoline fused-ring systems is 25.72 (7)°. The crystal structure is stabilized, in part, by inter­molecular Ccation—H⋯Cl and Cisoquinoline—H⋯Cl hydrogen bonds.
THE ROLE OF PRIMING TECHNIQUE WITH SALICYLIC ACID IN THE VIABILITY OF MELON (CUCUMIS MELO L.) SEEDS STORED FOR TWO YEARS

The current investigation was performed to know the role of priming techniques with different concentrations of Salicylic acid on the viability of melon seeds stored for two years, melon seeds collected directly from the melon fruits in Hillah city during the season of (2014) and stored until 2016. Seeds were primed for 6 hours at 30 Co with different concentrations of salicylic acid (25, 50, and 100 mg/L) and hydro-priming. Maximum viability parameters like seed germination percentage, germination speed index (GSI), seedling vigor index (SVI), root length, shoot length, seedling length, seedling fresh and dry weights were observed when the seeds treatedwith100 mg/L of salicylic acid compared with seed stored for two years. Salicylic acid in different concentrations like (25, 50, and 100 mg/L) may be effective for improving the viability of melon seeds stored for two years and improving negative impacts of aging.
Effect of Particle Size on Surface Properties of Apple Pomace

Abstract Surface properties of dried apple pomace as a function of particle size were studied in order to increase it's acceptability and utilization as source of soluble dietary fiber in processed foods. For this cleaned, dried ground pomace was sieved through 30 mesh and 50 mesh sieves to obtain 30 mesh, 50 mesh pomace and unsieved pomace was used as control. Particle size had definite effect on surface properties such as hydration capacity, fat absorption, and emulsifying properties but not much effect on whipping properties and buffering capacity (BC).
CONFORMATIONS, UNFOLDING, AND REFOLDING OF APOMYOGLOBIN IN VACUUM : AN ACTIVATION BARRIER FOR GAS-PHASE PROTEIN FOLDING

Gas-phase ion mobility measurements have been used to characterize the conformations of the +4 to +22 charge states of apomyoglobin. For the +8 to +10 charge states, generated by electrospraying pH ≈3 solutions, two relatively compact conformations were resolved which may reflect the state of the protein in solution. These relatively compact conformations unfold into more extended conformations when collisionally heated. Only extended conformations are observed for the high (>+10) charge states, and they become more extended as the charge increases. Proton stripping of the higher (>+7) charge states to produce the +4 to +7 charge states results in spontaneous collapse into partially folded conformations. Further folding is observed upon collisional heating of the collapsed structures, indicating the presence of an activation barrier for protein folding in the gas phase. The barrier probably results from Coulomb repulsion and the reorganization of secondary structure. For the lower (<+7) charge states, the.
Pimpama-Coomera dual reticulation end use study: pre-commission baseline, context and post-commission end use prediction

The Gold Coast Water Pimpama Coomera dual reticulation schemes' recycled water supply will be online in late 2009. In an attempt to achieve better estimates on both potable and likely recycled water end uses within this region, this paper presents a predictive model that utilises a range of input parameters, including: current use in the Gold Coast and the Pimpama Coomera regions at both a bulk billing and end use level; recycled water use at other dual reticulated schemes; and questionnaire survey of residents water source preferences for outdoor uses. Prior to the commissioning of recycled water, potable water is supplied through the recycled water pipelines. Water end use consumption analysis from the recycled water smart meter indicates that this supply source currently provides 20% of total household use with the majority of use being for toilet flushing. However, a range of factors have attributed to this low baseline level with evidence collected in this study indicating that higher recycled water consumption rates will occur once this supply line has been commissioned; largely due to the lower cost and fewer restrictions placed on this water source for discretionary outdoor purposes. The weighted amalgamation of a range of baseline adjustment factors assisted in the prediction of post-commissioning end uses for the Pimpama Coomera dual reticulated region. The predictive model indicated that recycled water end uses would account for 53 litres per person per day or 30.6% of total household consumption. The paper concludes with a brief overview of Phase 2 of the study which aims to compare actual post-commission end uses with the baseline situation and prediction, as well as the development of a robust end use model for dual reticulated regions.
Accumulation of heterocyclic nitrogen in humified organic matter: a 15N‐NMR study of lowland rice soils

Recent intensification of cropping and the attendant longer submergence of the soil for lowland rice in tropical Asia appear to have altered the nature of the soil organic matter, and perhaps also nutrient cycling. To identify the dominant forms of organic nitrogen in the soils we extracted the labile mobile humic acid (MHA) and the more recalcitrant calcium humate (CaHA) fractions from soils under several long‐term field experiments in the Philippines and analysed them by 15N‐nuclear magnetic resonance spectroscopy. Amide N dominated the spectra of all humic acid (HA) samples (60–80% of total peak area). Its proportion of total spectral area increased with increasing intensity of cropping and length of time during which the soil was flooded and was greater in the MHA fraction than in the CaHA fraction. Simultaneously the spectral proportion of free amino N and other chemical shift regions decreased slightly with increasing length of submergence. Heterocyclic N was detected at modest proportions (7–22%) and was more prevalent in more humified samples, especially in the CaHA of aerated soils. Correlations of spectral proportions of heterocyclic N with other properties of the HA, reported elsewhere, were highly significant. Correlations were positive with visible light absorption (r= 0.86) and concentration of free radicals (r= 0.85), both of which are indices of humification, and negative with concentration of H (r= −0.86), a negative index of humification. Correlations of spectral proportions of amide N with these properties were also highly significant but in each case of opposite sign to that of heterocyclic N. Proportions of heterocyclic N declined with increasing duration of submergence. The results suggest that (i) 15N‐NMR can reproducibly measure some portion of heterocyclic N, (ii) formation of heterocyclic N is associated solely with gradual humification occurring over many years, and (iii) the abundant phenols in the submerged rice soils did not promote formation of heterocyclic N, and hence some other process is responsible for a substantial decrease in the availability of native N associated with intensive rice cropping.
Improvement of the NH2OH-HCl-HOAc method for extracting manganese and iron oxides in Japanese Andisols and other soil types in Japan

Abstract We evaluated the validity of Tessier’s method as applied to the extraction of manganese (Mn) and iron (Fe) oxides in Japanese Andisols and other soil types in Japan. Using the original Tessier’s extractant mixture, 0.04 mol L−1 hydroxylamine hydrochloride in 25% acetic acid (0.04 mol L–1 NH2OH-HCl in 25% HOAc), we found that substantial amounts of short-range-ordered Fe oxides were not extracted from allophanic Andisol samples and that considerable amounts of total Fe oxides were not extracted from all soil types. Relatively high extraction pH and large amounts of short-range-ordered Fe oxides in the Andisol samples might be responsible for incomplete extraction. Stoichiometric calculation indicated that the concentration of NH2OH-HCl might be insufficient for complete extraction of Fe oxides. The extracted amounts of Mn and Fe increased with increasing concentration of NH2OH-HCl in the extractant, and most of the Mn and Fe oxides in the soil samples, including samples with as much as 5.6% Fe, were extracted with 0.6 mol L–1 NH2OH–HCl in 25% HOAc. As judged from the simultaneous dissolution of aluminum (Al) and silicon (Si) minerals, extraction selectivity of Fe oxides with 0.6 mol L–1 NH2OH-HCl in 25% HOAc was comparable to that of the original Tessier’s method and better than that of a modified Community Bureau of Reference (BCR) sequential extraction procedure or a method using an extractant consisting of a mixture of oxalate and ascorbate, especially for Andisol samples.
NOTE: Polymerization of Cyclic Esters Using Aminoacid Initiators

The low-molecular weight poly(ϵ -caprolactone) and polylactide were obtained by the polymerization of cyclic esters in the presence of amino acid initiators. The polymer structures were elucidated by means of MALDI TOF, NMR and IR studies. Effects of temperature, reaction time and initiator dosage on the polymerization process were examined.
Hydrothermal synthesis of VO2(A) nanobelts and their phase transition and optical switching properties

VO2(A) nanobelts are successfully synthesised through a facile hydrothermal approach using peroxovanadium (V) complexes and green solvent (ethanol) as the reducing agent without using any surfactants or templates. The as-obtained products were characterised by X-ray photoelectron spectroscopy, X-ray powder diffraction, scanning electron microscopy and transmission electron microscopy. The as-obtained VO2(A) nanobelts are with typical lengths up to several tens of micrometres, widths about 180 nm and thicknesses about 45 nm on average. The phase transition properties of VO2(A) was investigated by differential scanning calorimetry, indicating that it exhibits a strong phase transition at around 160.9°C. Furthermore, the optical switching properties of VO2(A) were first studied by the variable-temperature infrared spectra to the best of author's knowledge, and it was found that VO2(A) nanobelts could be used as the optical switch at different vibratory absorption bands.
Poly(N-isopropylacrylamide) Microgels at the Air−Water Interface

The surface tension of colloidal poly(N-isopropylacrylamide) (PNIPAM) dispersions was measured as functions of surface age, temperature, and the morphology of the PNIPAM microgels. The microgels lowered the surface tension of water to about 43 mJ/m2 at 25 °C and a little less at 40 °C. The steady-state surface tension values were not very sensitive to temperature or to the degree of microgel cross-linking. On the other hand, the time required to reach a steady state was dependent upon microgel morphology. The lower the cross-linking or the lower the particle uniformity, the more rapid was the surface tension decline. Microgels were observed to form an ordered array at the air/water interface when viewed by an environmental scanning electron microscope. It was proposed that the rate of surface tension lowering was in part influenced by the rate of particle spreading after adsorption onto the interface.
A Sustainable Preparation of Glycerol Carbonate from Glycerol and Urea Catalyzed by Hydrotalcite‐Like Solid Catalysts

The selective synthesis of glycerol carbonate from glycerol and urea catalyzed by hydrotalcite-like compounds has been performed under solvent-free conditions. Different hydrotalcite-like compounds have been prepared and characterized by X-ray diffraction (XRD) and infrared spectroscopic techniques (FTIR), which confirm the well-defined structure of these materials. The investigations of the reaction of glycerol and urea showed that hydrotalcite-like compounds including Mg, Zn, and Al elements have very high catalytic activity. As a result, 89.8 % conversion and 93.2 % selectivity for glycerol carbonate were obtained under suitable conditions. Compared to the addition of Zn, the addition of Ga and Ni is disadvantageous to the catalytic activity of Mg–Al hydrotalcite. These phenomena are consistent with the activity of the halides of these metals. The difference between the XRD and FTIR results of fresh and used catalysts showed the existence of dissolved metal, which was related to the catalytic activity in the reaction. The kinetic study with hydrotalcite catalysts was also performed. The relationship between the amounts of active species in liquid phase and the yield of product and recycling tests indicated that homogeneous catalysis was dominant during the entire reaction.
Implementation and Maintenance of Floating Treatment Wetlands for Urban Stormwater Management

AbstractThe floating treatment wetland (FTW) is an innovative hydroponic device which can be installed on the surface of a stormwater retention pond to improve its pollutant removal efficiency. Limited full-scale experiments have been published, and no design or maintenance guidelines have been developed to date to promote their use. This paper presents implementation and maintenance considerations developed based on the monitoring of three full-scale ponds retrofitted with FTWs. Results suggest that the size and relative surface cover of the FTW, the relative root depth, and the capability of the plants to tolerate periodic anaerobic conditions are crucial factors to promote good removal across a spectrum of pollutants. Special attention to the location and anchorage of the FTW are thought to promote good performance and facilitate FTW maintenance. While zinc and copper sediment concentrations were unlikely to cause undue aquatic impacts after 2 years of operation, more frequent sediment removal will be .
Catalytic conversion of sodium lignosulfonate to vanillin: Engineering aspects. part 1. effects of processing conditions on vanillin yield and selectivity

The commercial production of vanillin from sodium lignosulfonate under highly alkaline conditions, catalyzed by Cu2+ at elevated temperature and pressures up to ∼10 bar, has been simulated in a 3-L stirred reactor. Initially, the process was operated in the presence of nitrogen in dead-end mode, and it was shown that vanillin and vanillic acid were formed by hydrolysis at temperatures of 120, 140, and 160 °C. At the two higher temperatures, the amount of vanillin produced was the same. Subsequently, experiments were conducted at the same elevated pressures and temperatures with addition of air or oxygen-enriched air once the temperature in the reactor had reached temperatures similar to those used when only hydrolysis occurred. In this case, the concentration of vanillin at 140 and 160 °C was equal to that due to hydrolysis, and the subsequent 2-fold increase was due to oxidation. In addition, both vanillic acid and acetovanillone (which has rarely been reported) were produced, as was hydrogen. Thus, for .
Oceanological and Hydrobiological Studies

The signi cant wave height eld over the Gulf of Gdańsk in the Baltic Sea is simulated back to the late 19th century using selected data-driven System Identi cation techniques (Takagi-Sugeno-Kang neuro-fuzzy system and non-linear optimization methods) and the NOAA/OAR/ ESRL PSD Reanalysis 2 wind elds. Spatial variability of trends in the simulated dataset is brie y presented to show a cumulative “storminess” increase in the open, eastern part of the Gulf of Gdańsk and a decrease in the sheltered, western part of the Gulf.