Miracle-dz/UniFAR-FTUs huggingface dataset:
N-body interatomic potentials for hexagonal close-packed metals

Abstract Finnis-Sinclair (F-S) type many-body potentials have been constructed for eight hexagonal metals: Co, Zr, Ti, Ru, Hf, Zn, Mg and Be. The potentials are parameterized using cubic splines and fitted to the cohesive energy, unrelaxed vacancy formation energy, five independent second-order elastic constants and two eauilibrium conditions. Hence, each of the constructed potentials represents a stable hexagonal close-packed lattice with a particular non-ideal c/a ratio. In the F-S scheme the many-body part is represented by a sauare root function and this form implies that C12 – C66>0. However, C 12 –C66 is negative for Zn, Be and Ru at Iow temperatures. For this reason a modified many-body function has been employed for these metals. To ensure the applicability of the potentials in modelling of extended lattice defects, the mechanical stability of the corresponding hexagonal close-packed lattice with respect to large homogeneous deformations has been tested. For all the metals considered, the h.c. p. l.
Spectral analysis of shrinkage in holographic materials suitable for optical storage applications

The aim of this work is to understand the effects of the shrinkage phenomenon in H-PDLC reflection gratings through the realtime analysis of their transmission spectra during the recording process. The realtime spectroscopic analysis of the samples showed a light intensity dependent free-radical polymerization indicated by a quick growth of the reflection peak whose corresponding diffraction efficiency, measured at normal incidence, is in the range of 40%-45% depending on the photopolymerization conditions. An optical shrinkage corresponding to a 4.3% displacement of the reflected wavelength from the expected value has been detected. This value of the shrinkage is in agreement to that mesaured in a similar system.
Kinetics and mechanism of the oxidation of alcohols by ferrate ion

A kinetic study of the reduction of ferrate ion under basic conditions has been completed. The observation that a typical aliphatic ether, tetrahydrofuran, is oxidized at a rate comparable to that of aliphatic alcohols, such as cyclopentanol, indicates that the reaction between ferrate and alcohols is likely initiated by attack of the oxidant at an α-C—H bond, a conclusion that is consistent with the occurrence of primary deuterium kinetic isotope effects (2.8–4.3 at 25 °C) when α-hydrogens are replaced by deuterium. Because only acyclic products are obtained from the oxidation of cyclobutanol by ferrate, it may be concluded that free radical intermediates are involved in the reaction. The insensitivity of the reaction rates to substituent effects during the oxidation of substituted mandelic acids indicates that substantial charges are not built up in the transition state. All of these observations are most readily accommodated by a mechanism in which the reaction is initiated by a 2 + 2 addition of an Fe.
Statistical Facts of Clouds, Sunshine Duration, Temperature and Daily Range of Temperature in China During 1950-1988

1. The interannual variation of cloud amount was opposite to that of sunshine duration. The correlation coefficient between them in winter was high and negative. The long term trends of the two terms had different types. The SD obviously decreased during 1950—1988; however, the CA did not increase in the same period. The decreasing of SD in company with the slight decrease of CA could be attributed to the declining sensitivity of sunshine recorders owing to the air pollution.2. CA and SD had obvious influence on the daytime temperature and then the daily range of temperature. However, they did not affect the nighttime temperature.3. In southern China, cloud cover plays an important role m the variation of air temperature, but in northern China, perhaps there were some other processes which give more significant influence on the variation of air temperature.
Microdomain structures in polyelectrolyte systems : calculation of the phase diagrams by direct minimization of the free energy

The direct minimization of the free energy is used to calculate the phase diagrams for microphases separation transition in two polyelectrolyte systems: (i) a mixture of weakly charged polyelectrolyte/neutral polymer; (ii) a poor solvent solution of weakly charged polyelectrolyte. The results obtained are valid throughout the phase diagram, and the use of the «weak segregation» or «strong segregation» assumptions, which are common in the theory of block copolymers, is avoided. Only the microphase separation of lamellar type is considered. The final phase diagrams exhibit wide macroscopic phase separation regions, which is their main difference from the corresponding phase diagram for block copolymer systems
Growth and yield of field-grown soybean in response to enhanced exposure to ultraviolet-B radiation.

The objective of this study was to examine the influence of a 32% enhancement of UV-B irradiance at Gainesville, FL on the growth and yield under field conditions of six soybean cultivars. No influence of either UV-A or UV-B radiation was detected on any growth parameter studied. Leaf area development, internode length, phyllochron index, flowering date, podding date, crop growth rate, and final seed yield were unaffected by enhanced exposure to ultraviolet radiation
Ethyl(hydroxyethyl)cellulose-cationic surfactant interactions: electrical conductivity, self-diffusion and time-resolved fluorescence quenching investigations

The interaction of EHEC with CTAC and CTAB in aqueous solution is investigated as a function of temperature, electrical conductivity, chloride ion self-diffusion (CTAC), and time-resolved fluorescence quenching (CTAC, CTAB). The EHEC-cationic surfactant strength increases with temperature, resulting in a decreased critical micellization concentration, increased micelle ionization degree, and decreased micelle aggregation number that can be used to explain the reaction with pyrene. The polymer-bound surfactant micelles may hinder the motion of probe and quencher more than free micelles. 36 refs., 5 figs., 1 tab.
Effects of Surfactants and Lipids on the Preparation of Solid Lipid Nanoparticles Using Double Emulsion Method

In this article, double emulsion method was used to prepare solid lipid nanoparticles (SLN). Different kinds of SLN were synthesized by changing the species and contents of lipids and surfactants in microemulsion. The effects of the hydrophobic chain length of surfactant inside and surfactant outside, the type of lipid and the ratio of Span/Tween on SLN were systematically investigated. Dynamic light scattering (DLS) and zeta potential were applied to study the change trend of particle size and surface charge of SLN. The DLS results show that the size of SLN increases as the hydrophobic chain length of lipid enhances, and decreases with the increase of hydrophobic chain length of Tween or that of Span or the ratio of Span/Tween. And the absolute value of zeta potential as well as the stability of SLN dispersion decreases as the hydrophobic chain length of Span or lipid increases, and increases when the hydrophobic chain length of Tween or the ratio of Span/Tween increases.
Enzyme mimetic-catalyzed ATRP and its application in block copolymer synthesis combined with enzymatic ring-opening polymerization

Deuterohemin-β-Ala-His-Thr-Val-Glu-Lys (DhHP-6) as a peroxidase mimic shows good catalytic capability towards the polymerization of functional vinyl monomers in an aqueous buffer solution of pH 3.0–11.0 or a mixed solvent of DMF–H2O under moderate conditions of activators regenerated by electron transfer atom transfer radical polymerization (ARGET ATRP). More importantly, by combining the above ATRP process with enzymatic ring-opening polymerization (eROP), three types of block copolymers with a biodegradable segment, that is, PCL–PGMA, PCL–PMAA, and PCL–PHEMA, were synthesized, demonstrating that the combination of enzymatic ATRP and eROP using renewable biocatalysts is a versatile approach for the construction of potentially biocompatible block copolymers.
Removal of Fe from kaolin by chemical leaching and bioleaching

The use of microorganisms to remove Fe (oxyhydr)oxides from kaolins has the potential to be an effective method for upgrading the whiteness and brightness, and therefore the commercial value, of the kaolin. The purpose of the present study was to compare kaolin products obtained by currently used chemical leaching methods with a bioleaching treatment using Aspergillus niger in order to remove Fe from kaolin (from Canakkale, Turkey). The effects of pulp density, temperature, and oxalic acid concentration on the chemical leaching experiments were investigated using the ANOVA-Yates test. The greatest degree of removal of Fe from the kaolin sample (at 15% w/v pulp density, temperature of 80°C, oxalic acid concentration of 0.2 M, and a particle size of <63 µm) was found to be 94.89% in 120 min of leaching. The Fe content decreased from 1.723%) Fe2O3 to 0.088% Fe2O3. In a shake flask, bioleaching of kaolin by Aspergillus niger resulted in removal of 77.13% of the total Fe, suggesting that this strain is effective at removing Fe impurities from kaolin. The removal efficiency generally decreased with increased pulp density. The Fe content of the kaolin decreased from 1.723% Fe2O3 to 0.394% Fe2O3 (at 1% w/v pulp density, temperature of 25°C, Aspergillus niger 3 × 107 spores, and particle size of <63 µm) after 21 days of bioleaching.
In Vitro Rabbit Corneal Permeability Study of Ketorolac, Tromethamine, a non-Steroidal Anti-Inflammatory Agent

AbstractIn vitro rabbit corneal studies utilizing ketorolac tromethamine were designed to 1) determine its permeability at different pH levels; 2) study the effects of two commonly used ophthalmic preservatives on corneal permeability; and 3) study the corneal penetration effects through ion pairing of the anionic ketorolac with positively charged counter ions. The results indicate that ketorolac shows a pH dependent penetration; it also exhibits penetration in both the unionized as well as ionized form. Results of the preservative evaluation shows that benzalkonium chloride enhances penetration while Thimerosal has no effect. Evaluation of the counter ions paired with ketorolac gave penetration rates in the following descending, relative, order: quaternary ammonium compounds > guanidino compounds > aliphatic amines > alkali metal.
Change in Soil Microbial and Enzyme Activities in Response to the Addition of Rock-Phosphate-Enriched Compost

Phosphorus (P) is considered a nonrenewable resource that plays a key role in agriculture and such studies are needed to evaluate alternative sources of this element. In the current study, objectives were to evaluate soil microbial respiration and enzymatic activity resulting from the addition of rock-phosphate-enriched organic compost to soil under incubation conditions. An organic-mineral compost (OMC) was produced by aerobically composting a mixture of coffee grain trash (62%), bovine manure (7%), phosphate rock (28%), and gypsum (3%) for 3 months. Different amounts of OMC were added in a portion (100 g) of soil, and then this mixture was incubated for 28 days. After this time, soil microbial respiration (SMR), biochemical parameters, and available P were evaluated. The addition of OMC led to significant increase in SMR, dehydrogenase, fluorescein diacetate hydrolysis, β-glucosidase, and phosphatase activity, which were dependent on the added amounts of the compost. The values of available P in soil increased significantly (13 times) with the OMC addition when compared to the control.The assay showed that P-enriched OMC application impacted soil function and improved soil biochemical properties. These results suggest that this practice may be of great importance for soil fertilization.
Otimização do assento e da suspensão de um veículo AWD trafegando em diferentes tipos de pavimentos

O estudo do conforto e cada vez mais importante nos projetos de veiculos. Este artigo otimiza a suspensao e o assento do motorista para atingir o melhor conforto de conducao de um veiculo com tracao em todas as rodas (AWD) em diferentes velocidades e em um terreno com perfil randomico. O modelo de um veiculo AWD e apresentado neste trabalho, bem como uma breve discussao sobre os padroes internacionais de avaliacao da vibracao do corpo humano (VCH). As simulacoes numericas da dinâmica vertical do veiculo sao avaliadas com uma funcao multiobjetivo. O sistema de suspensao e o assento do motorista sao otimizados empregando dois metodos estocasticos diferentes. A precisao, eficiencia e eficacia em todos os casos sao comparadas com os limites estabelecidos pelas normas internacionais.
Corrosion in Molten Salts: An Annotated Bibliography

Abstract The corrosion and containment properties of molten salts are reported as an annotated bibliography, in tabular form. The tables are arranged by subject area and provide ready access to important research publications and review articles. Data on corrosion rates are given for some selected cases. Indexes to corrosion studies by molten salt and by metal, alloy, and compound. 29 Tables; 458 References.
Assessing the relative contribution of biogenic and fossil processes to visibility scattering aerosols found in remote areas: Near-term Organic Research Program

Abstract Organic carbon has been found to be a significant component of aerosols that impair visibility in remote areas across the country. Organic aerosols are particularly important in western areas of the United States and contribute roughly equally with sulfate aerosols and dust in the total extinction budget. Potential visibility enhancement resulting from various future energy management options that reduce volatile organic carbon and particulate material emissions from fossil-energy-related processes hinges on the relative contribution of the fossil-fuel-derived organic component to the extinction budget. Thus, additional studies are needed to quantify the partitioning of organic carbon between biogenic and fossil sources. Relative humidity (RH) also plays an important role in visibility impairment. It is well known that water soluble aerosol species, such as sulfate and nitrate, can increase light-scattering efficiencies of fine particles by more than an order of magnitude as RH is increased from .
Photodecomposition of Fe(II1) Aminopolycarboxylates

Aminopolycarboxylate complexes of Fe(II1) and Cu(I1) may have an interesting natural water photochemistry. As a convenient model system, the photodecarboxylation of ferric-EDTA complexes was studied at 30.0 "C using 3500 A light. The hydrolytic forms present at pH of 8.00 and 9.00 were observed to have quantum yields below 0.10 and varying from species to species. The 0x0-bridged dimer was unreactive. This is discussed from the viewpoint of the changed spin selection rules and changed spectral states of the dimer as compared to monomer. The reaction products in the ferric-EDTA system were seen to parallel those of the previously studied ferric-NTA system; the primary products of the reaction being CO,, CH20, Fe(II), and ethylenediaminetriacetic acid.
On the interpretation of current images in scanning tunneling spectroscopy of Si(111)7 × 7

During scanning of Si(111)7×7 the tunneling current has been determined at every tip position as a function of bias voltage keeping the distance between tip and sample at a constant value by stabilization of the tunneling current for only a small time interval. For positive (2 V) and negative (−2 V) stabilization voltage we have obtained two sets of current images. Our results show that the hitherto neglected energy‐dependent transmission probability on the tunneling current and the intimate relation between electronic and topographic properties prevent a simple determination of the local density of states.
Atomic disorder and superconductivity in Ca3Rh4Sn13

Superconducting Ca3Rh4Sn13 was quenched from high temperatures. X-ray diffraction measurements gave an indication of the type of defects (Sn atoms on the Ca sublattice) generated at high temperatures that are responsible for the degradation of the superconducting transition temperature. The relative degradation turns out to be about 10% for each per cent of anti-site Sn atoms on the Ca sublattice. Restoration of the superconducting transition temperature by annealing at intermediate temperatures is employed to study the kinetics of the defects. Values are obtained for the vacancy formation energy (1.10 eV) and the vacancy migration energy (0.89 eV). The activation energy for the annealing of anti-site defects is measured as 2.14 eV ( approximately=1.10 eV+0.89 eV), which suggests a vacancy mechanism for diffusion. The pre-exponential factor in the relaxation time for vacancy migration is obtained as 1.3*10-3 s and that for annihilation of anti-site atoms as 9.3*10-10 s.
Effect of PGRs and their methods of application on yield, quality and economics of kharif onion (Allium cepa L.) cv. Agri found Dark Red

An experiment was conducted in field of the nursery, Department of Horticulture, College of Agriculture, Rajmata Vijayaraje Scindia Krishi Vishwa Vidyalaya, Indore during Kharif season, 2017-2018 to see the effect of plant growth regulators and their methods of application on yield, quality and economics of kharif onion (Allium cepa L.) cv. Agri found Dark Red and result have shown significant differences among the treatments. The maximum fresh weight of bulb (73.7g) and dry weight of bulb (8.70g), maximum yield per plot (8.50 kg) and per hectare (283.31q/ha), maximum TSS (17.67 0Brix) were recorded under treatment T3 (GA3 @ 100ppm-foliar spray). The lowest physiological weight loss (2.27 and 3.08 %) was also recorded under T3 (GA3 @ 100ppm-foliar spray) but maximum cost benefit ratio 1: 3.39 was found in T6 (NAA @ 100 ppm-foliar spray).
Caractérisation, évaluation et optimisation de systèmes barrière thermique industriels. Applications aux turbines à gaz

Ce travail s'est place dans un cadre general d'evaluation de systemes barriere thermique et de procedes d'elaboration representatifs de la technologie actuelle. Dans une premiere partie, l'influence des caracteristiques de poudres commerciales de zro#2 8% y#2o#3 (% massique) sur les proprietes des depots plasma correspondants a ete etudiee. Quatre conditions necessaires pour une bonne tenue thermomecanique des depots plasma zro#2 8% y#2o#3 ont ete definies: i) une poudre de haute purete (avec en particulier % mgo 90% environ). Dans un second temps, plusieurs sous-couches mcraly (plasma air, plasma sous vide et codeposition electrolytique) ont ete caracterisees et evaluees en cyclage thermique dans des systemes barriere thermique plasma. Les effets de la rugosite, de l'epaisseur, des proprietes mecaniques et du comportement en oxydation des sous-couches sur la duree de vie en cyclage thermique des barrieres thermiques ont ete mis en evidence et discutes. Enfin, les procedes d'elaboration de depots zro#2 8% y#2o#3 tels que l'ebpvd et la projection plasma induction ont ete etudies. Le mode de degradation des systemes ebpvd par rupture interfaciale alumine/sous-couche ou alumine/zircone ebpvd a ete confirme. Par contre, le comportement decevant en cyclage thermique des systemes ebpvd par rapport aux systemes plasma a ete discute. La comparaison d'un depot zro#2 8% y#2o#3 elabore par projection plasma induction par rapport a ses homologues plasma arc, a permis de montrer une amelioration significative des proprietes thermiques et du rendement de projection pour une tenue thermomecanique equivalente
A comparison of four resin extractions and 32P isotopic exchange for the assessment of plant-available P

Resin extraction procedures are widely used to simulate nutrient uptake by plant roots. The objective of this study was to compare an anion exchange resin in three forms: F, Cl and HCO3, and a mixed anionic-cationic exchange resin in H-OH form to a 32P isotopic exchange method in their ability to extract soil P, and to predict plant-available P for oat (Avena sativa L.) grown in the glasshouse. Thirty-four soils varying widely in chemical and physical properties, and in P contents, were extracted for 24 h at a soil-to-solution ratio of 1:80 with 1 g resin. Increasingly higher P quantities were obtained by isotopic exchange after 1 min (E1 7.61 mg kg−1), Cl-resin (27.3 mg kg−1), HCO3-resin (40.5 mg kg−1), F-resin (75.1 mg kg−1) and H-OH resin (130 mg kg−1). The Cl and HCO3 resins extracted a constant ratio of E1-P in strongly acidic and weakly acidic to neutral soils; this was not the case for the other resins. The pH values of the resin-soil-solution system were related to the natural logarithm of the amo.
The Luminescence of ZnO under High One- and Two-Quantum Excitation†‡

The light emission of ZnO under high one- and two-quantumexcitation is investigated in the temperature region from 4 to 300 K. Emission bands are observed which can be attributed to the interactions of free excitons with phonons, free excitons and free electrons, and of bound excitons with phonons and free and bound electrons. Die Lichtemission von ZnO-Kristallen bei starker Bin- und Zweiquantenanregung wird im Temperaturbereich von 4 bis 300 K untersucht. Dabei werden Emissionsbanden beob-achtet, die zuruckgefuhrt werden konnen auf die Wechselwirkungen von freien Exzitonen mit Phononen, freien Exzitonen und freien Elektronen und von gebundenen Exzitonenmit Phononen und freien und gebundenen Elektronen.
Synthesis, antimicrobial activity and Electron Impact of Mass Spectra of Phthalazine-1,4-dione Derivatives

Reactions of 3-aminothiocarbonylphthalazine-1,4-dione (2) with aromatic aldehydes, benzoyl chloride, benzoin and ω-bromomethylarylketones yielded the corresponding 3-(substituted amino)thiocarbonylphthalazine-1,4-diones (3, 8, and 9) and 4-aryl-1-thioxo-1,2,4-triazino[1,2-b] phthalazine-5,10-diones (7). Acylation of 3b with acetic anhydride gave the corresponding diacetyl derivative (4). The electron impact mass spectra of both the above series of compounds have also been recorded and their fragmentation pattern is discussed.
Peristaltic pumping with long wavelengths at low Reynolds number

Pumping by means of an infinite train of peristaltic waves is investigated under conditions for which the relevant Reynolds number is small enough for inertial effects to be negligible and the wavelength to diameter ratio is large enough for the pressure to be considered uniform over the cross-section. Theoretical results are presented for both plane and axisymmetric geometries, and for amplitude ratios ranging from zero to full occlusion. For a given amplitude ratio, the theoretical pressure rise per wavelength decreases linearly with increasing time-mean flow. An experiment with a quasi-two-dimensional apparatus confirmed the theoretical values. Calculations of the detailed fluid motions reveal that under many conditions of operation the net time-mean flow is the algebraic difference between a forward time-mean flow in the core of the tube and a backward (‘reflux’) time-mean flow near the periphery. The percentage of reflux flow can be very high. This reflux phenomenon is probably of physiologic significance in the functioning of the ureter and the gastro-intestinal system. A second fluid-mechanical peculiarity with physiological implications is that of ‘trapping’: under certain conditions an internally circulating bolus of fluid, lying about the axis, is transported with the wave speed as though it were trapped by the wave.