Miracle-dz/UniFAR-FTUs huggingface dataset:
Structures of Platinum Clusters: Planar or Spherical?†

Platinum clusters of up to 55 atoms were studied using density functional theory with a plane wave basis set. The results show that planar platinum clusters of up to nine atoms are as stable as their three-dimensional isomers and the six-atom planar cluster is, surprisingly, more stable than its three-dimensional isomers. Among the three-dimensional platinum clusters investigated in this work, the layered clusters are found to be as stable as their spherical close-packed isomers. The high stability of planar and layered clusters suggests that it is easy to grow a platinum monolayer or multilayer. The existence of many energetically possible isomers shows a fluxional structural characteristic of platinum clusters. The effect of the spin−orbit coupling was investigated, and the results show that the relative stability of the Pt clusters is not affected although the binding energy of the cluster increases if the spin−orbit coupling is included in the calculation. Most of the platinum clusters studied here sh.
Azo Dye Ozonation Film Theory Utilization for Kinetic Studies

Abstract The ozonation kinetics of three azo dyes (Direct Yellow 27, Direct Blue 1 and Acid Black 52) in aqueous solution has been studied. Two types of reactors have been used, an agitated tank for studying the influence of variables and the stoichiometry, and an agitated cell for kinetic measurements. Both the film theory and the modes of ozone action on organic matter have been considered for obtaining the kinetic rate constants. A model of ozone absorption in the fast pseudo–m–th ozone order kinetic regime with two parallel reactions fits satisfactorily the experimental results. From it, the kinetic constants of both reactions have been evaluated.
Aliphatic and polycyclic aromatic hydrocarbons in surface sediments from Elefsis Bay, Greece (Eastern Mediterranean)

Surface sediments were collected from Elefsis Bay (Greece), an area receiving important industrial and domestic pollution, between 1994 and 1995. The sediments were analyzed for composition of aliphatic hydrocarbons (AHC) and polycylic aromatic hydrocarbons (PAH) by GC/MS. AHC concentrations over all sampling periods and stations ranged from 85.7 to 1062 μg/g dry sediment, while PAH concentrations ranged from 481 to 11182 ng/g dry sediment. These levels were comparable to those reported for other coastal areas highly influenced by industrial and urban effluents. Several diagnostic indexes, such as unresolved/resolved compounds ratio (U/R), carbon preference index of n‐alkanes (CPI), pristane/phytane ratio (Pr/Ph), identification of specific pentacyclic triterpanes and distribution patterns of PAH as well as specific ratio values of PAH compounds were used in order to distinguish between natural and diverse anthropogenic hydrocarbon inputs.
An IUE Survey of Interstellar H I LY alpha Absorption

We measure Galactic interstellar neutral hydrogen column densities by analyzing archival interstellar Ly alpha absorption line data toward 554 B2 and hotter stars observed at high resolution with the IUE satellite. This study more than doubles the number of lines of sight with measures of N(H I) based on Ly alpha. We have included the scattered light background correction algorithm of Bianchi and Bohlin in our data reduction. We use the correlation between the Balmer discontinuity (c sub 1) index and the stellar Ly alpha absorption in order to assess the effects of stellar Ly alpha contamination. Approximately 40% of the B stars with measured (c sub 1) index, exhibit serious stellar Ly alpha contamination. One table contains the derived values of the interstellar N(H I) for 393 stars with at most small amounts of stellar contamination. Another lists the observed values of total N(H I) for 161 stars with suspected stellar Ly alpha contamination and/or uncertain stellar parameters.
Micronutrient deficiencies in rainfed calcareous soils of Pakistan. III. Boron nutrition of sorghum

Abstract Boron (B) deficiency in crops is a major micronutrient disorder particularly in alkaline‐calcareous soils. A nutrient indexing of rainfed sorghum [Sorghum bicolor (L.) Merr; cv. Potohar 4–8] in the Potohar plateau of Pakistan revealed B deficiency in 50% of the 140 sampled fields in Jehlum district and 115 fields in Chakwal district. Hot water extractable (HWE) B in the associated soils, however, indicated more widespread B deficiency. The 255 sampled fields represented 21 soil series: 100 belonging to Alfisols, 63 to Entisols, 50 to Inceptisols, and 42 to Aridisols. Boron fertility varied in various soil types; the minimum HWE B (0.25 mg/kg) was noted in Calci Ustochrepts and the maximum (0.69 mg/kg) in Fleventic Ustochrepts. Boron fertilization of an alkaline calcareous Typic Ustorthents (HWE B, 0.11 mg/kg) increased grain yield up to 32% in improved sorghum (cv. PARC‐SS‐1) and 29% in local sorghum (cv. Potohar 4–8) over the respective control yields. Fertilizer requirements for near‐maximum (9.
Mixing process in high pressure diesel jets by normalized laser induced exciplex fluorescence Part II Wall impinging versus free jet

The effect of perpendicular jet wall impingement on the mixing process of high pressure Diesel jets is studied using normalized laser induced exciplex fluorescence (LIEF). A single hole common rail Diesel injector is used which allows high injection pressures up to 200MPa. Visualisations of the jet were performed in a high pressure, high temperature cell that reproduces the thermodynamic conditions which exist in the combustion chamber of a Diesel engine during injection. A LIEF technique is combined to a normalization method in order to obtain fuel vapor concentration fields. The jet-wall interaction configuration is compared to a free jet configuration at identical operating conditions in order to provide detailed information on the influence of wall impingement and its effects on the subsequent mixing process. A significant effect is observed on the mixing rate, which is weaker in the central part of the jet before impact, while it is higher in the jet tip due to the formation of a jet wall vortex. Both effects seem to compensate for one another at an injection pressure of 150MPa, so that the quantity of air entrained in the jet for the jet wall configuration is similar to that of a corresponding free jet. However, at an injection pressure of 200MPa the increased mixing rate at the jet tip becomes predominant due to the intensity of the wall jet vortex, so that the mass of air entrained in the jet is higher in the case of the impinging jet compared to the free jet.
Magnetism in a UNi2/3Rh1/3Al single crystal

We report a magnetization, magnetostriction, electrical resistivity, specific heat and neutron scattering study of a UNi2/3Rh1/3Al single crystal, a solid solution of an antiferromagnet UNiAl and a ferromagnet URhAl. The huge uniaxial magnetic anisotropy confining the principal magnetic response to the c axis in the parent compounds persists also for the solid solution. The magnetization curve at 1.6 K has a pronounced S shape with an inflection at 12 T. The temperature dependence of magnetic susceptibility exhibits a maximum around 10 K and is magnetic history dependent at lower temperatures where the resistivity increases linearly with decreasing temperature. The low-temperature ρ(T) anomaly is removed in a magnetic field applied along c, which yields a large negative magnetoresistance amounting to m46 zin 14T (at 2 K). The C/T values exhibit a minimum around 12 K and below 8 K they become nearly constant (about 250 mJ mol−1 K−2), which is strongly affected by magnetic fields. Neutron scattering data confirm a non-magnetic ground state of UNi2/3Rh1/3Al. The bulk properties at low temperatures are tentatively attributed to the freezing of U magnetic moments with antiferromagnetic correlations. The additional intensities detected on top of nuclear reflections in neutron diffraction in a magnetic field applied along c are found to be proportional to the field-induced magnetization, which reflects field-induced ferromagnetic coupling of U magnetic moments. This scenario is corroborated also by finding low-temperature magnetostriction data that also scale with the square of magnetization.
Ethylene-hexene copolymer derived from (t-butylfluorenylsilyl-amido) dimethyl titanium complex

The copolymers of ethylene and 1-hexene were prepared with half-metallocene titanium complex ((t-BuNSiMe2Flu)TiMe2) and modified methylaluminoxane (MMAO). The initial concentrations of 1-hexene were varied to investigate how the different amounts of comonomer affect on the catalytic activity of copolymerization system and microstructure of the copolymers. It has been found that this catalytic system was not active for hexene polymerization, however, it can be active when ethylene was introduced to perform ethylene-hexene copolymerization. As comonomer, 1-hexene provides positive comonomer effect on the system although very high concentration of 1-hexene was introduced. However, the microstructures of the obtained copolymers, which were examined by 13 C-NMR need to be improved because with highly alternating sequence distribution of comonomer causing them losing some essential specific thermal properties.
Comparison between experimental and simulated strain profiles in Ge channels with embedded source/drain stressors

Two planar Ge-based MOSFET structures were analysed for n- and p-type transistors with tensile and compressive strain implemented in the channel direction using source/drain stressors. Strain profiles measured by nano-beam diffraction (NBD) have been compared with Sentaurus process simulations. The TCAD simulations were tuned with the actual process using NBD measurements, resulting in a more realistic simulation and, therefore, a more reliable interpretation is now possible. dark-field scanning transmission electron microscopy images added to the strain profiles returned interesting results about the Ge virtual substrate condition and how it disturbs the NBD readings due to the presence of extended defects in strain relaxed Ge buffer layers. (© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
The effect of cooking kappa number on oxygen delignification of eucalypt kraft pulp

One efficient and well-known way of increasing the overall pulp yield is to stop the cook at a higher kappa number and instead increase the delignification work carried out in the oxygen delignification and bleaching stages. Since it is usually desirable to avoid the use of expensive bleaching chemicals, it is preferable to extend the oxygen delignification. To reach a delignification degree of 60–65 percent in the oxygen delignification of softwood kraft pulp is fairly straightforward. In this study, the effects of a higher cooking kappa number with a Eucalypt raw material are explored. It is shown that a maximum in lignin-free and reject-free yield is reached at around the defibration point at kappa number 22. However, the efficiency of oxygen delignification is markedly reduced when the ingoing cooking kappa number is increased, probably partly because the higher yield of hemicellulose. In addition the limiting viscosity number of pulps having different cooking kappa numbers but evaluated at the same kappa number after oxygen delignification was found to differ widely. A high cooking kappa number is clearly a disadvantage if a high viscosity after oxygen delignification is required. The selectivity can be improved emphasizing on the temperature rather than the alkali charge.
Accelerated Weathering of Wood Surfaces Modified by Chromium Trioxide

Samples of Hevea brasiliensis (Rubber wood) treated with dilute aqueous solution of chromium trioxide along with untreated specimens were exposed to artificially generated weathering conditions. Results show a severe deterioration of wood surfaces in untreated specimens which is mainly due to loss of lignin. IR spectroscopic analysis indicated an increase in the concentration of carbonyl chromophoric functional groups in exposed wood surfaces, whereas aromatic functional groups due to lignin decreased with irradiating time. Treatment of wood with an aqueous solution of chromium trioxide was found to restrict surface deterioration remarkably. DRIFT spectra obtained from exposed wood surfaces provide direct evidence of modification and stabilisation of lignin due to formation of a photo-stable complex in treated samples.
Ripening Effects in ZnS Nanoparticle Growth

The growth of ZnS nanoparticles during precipitation from aqueous solution is studied by in situ stopped-flow UV absorption spectroscopy at temperatures between 283 and 323 K. Particle growth is marked by substantial ripening during the first 60 ms. Kinetic data suggest that a ripening mechanism by coalescence (oriented attachment) is predominant over Ostwald ripening, although the latter seems to coexist to a significant degree at early temporal stages, predominantly at low temperatures.
Analysis of mixing effects on the methanol to olefins reaction

by Christopher Michael Fischer, M.S. Washington State University December 2001 Chair: William J. Thomson An investigation was conducted to examine the effect of reactor mixing states on the methanol-to-olefins (MTO) product distribution when using a ZSM-5 catalyst. A plug flow reactor (PFR) and a continuous stirred tank reactor (CSTR) were used to produce a plug flow and a backmix mixing state under reaction conditions of 450oC and 8 psig. In order to compare the effect of mixing states at the same conversion and coke levels, spent catalysts from the CSTR were used in the PFR to obtain initial selectivity data. At coke levels from 1.39% to 2.60% and conversions between 36 and 82%, the only direct effects of mixing states were an increase in the saturates selectivity and lack of carbon monoxide in the CSTR. However, the type of coke deposited on the catalysts was dependant on the mixing state and influences the ethylene:propylene ratio at conversions below 80%. The results also indicate that there may be three parallel methanol reactions under these conditions: (1) direct conversion to olefins, (2) conversion to olefins via the formation of dimethyl ether, and (3) decomposition of methanol to carbon monoxide and hydrogen. The decomposition reaction was far more prevalent in the PFR and thus, occurs at higher methanol partial pressures.
Surface Phenomena of Liquid Crystalline Substances: Influence of N2 Gas Sorption on Surface Tension

Abstract The influence of the sorbed N2 on the surface tension of the low molecular liquid crystal MBBA (p-methoxybenzylidene-p ′-n-butylanilin) has been investigated using the pendant drop method. The time- and temperature-dependent measurements of the surface tension of MBBA have been carried out under different N2 pressures (1–15 bar). The time-dependence of the surface tension is interpreted in terms of the sorption process of N2. The results depend strongly on the liquid crystal (LC) phase, the gas pressure and the gas type. All the temperature-dependence curves of the surface tension of MBBA, obtained at different N2 pressures, show a similar shape within the experimental temperature range (25–50°C), yet with a systematic decrease of the phase transition temperature isotropic (i)/nematic(n) by the increasing N2 pressure and thus the increasing concentration of the sorbed gas in the sample. The positive slope of the surface tensiontemperature characteristic near the phase transition temperature indic.
Review on Giant Magnetoelectric effects in Oxide ferromagnetic/ferroelectric Layered Structures

The synthesis of layered ferrite-lead titanate zirconate (PZT) and lanthanum nanganite-PZT and the observation of giant magneto-electric interactions are discussed. The ferrites used in our studies included pure and Zn substituted cobalt-, nickel- and lithium ferrites. Ferromagnetic manganites used included both calcium and strontium substituted systems. The samples were prepared from 10-40 mm thick films obtained by tape-casting. Our studies showed strong ME coupling in manganite-PZT and cobalt zinc ferrite-PZT, and a giant ME effect in nickel zinc ferrite-PZT. We found evidence for Zn assisted enhancement in ME coefficients that were attributed to low anisotropy and high permeability that resulted in favorable magneto-mechanical coupling in the composites.
Reactive Compatibilization of Polylactide/Polypropylene Blends

Polylactide (PLA) was melt blended with either polypropylene (PP) or a polypropylene based elastomer (PBE, Vistamaxx) in an effort to improve its mechanical properties. An ethylene–glycidyl methacrylate–methyl acrylate terpolymer (PEGMMA, Lotader) was utilized as compatibilizer through coupling to the end groups of PLA. Graft copolymers formed enhanced the adhesion between PLA and polyolefin phases and lowered the interfacial tension. The morphological, mechanical, and rheological properties of the PLA/polyolefin compatibilized blends were investigated, and the blends exhibited substantial improvement in elongation at break and tensile toughness as compared to the corresponding binary blends. The remarkable efficacy of PEGMMA as a reactive compatibilizing agent allows the bridging of two immiscible but important classes of thermoplastics, polylactide and polypropylene, and the production of ductile PLA/PP blend materials.
Fluid-liquid and fluid-solid transitions of poly(ethylene-co-octene-1) in sub- and supercritical propane solutions

Fluid−liquid (FL) and fluid−solid (FS) phase transitions are measured and correlated with two SAFT equations of state for poly(ethylene-co-octene-1) solutions in sub- and supercritical propane. The polymer concentration is found to have a weak effect on both FL and FS transitions in the range of this study (0.01−0.1 polymer weight fraction). Increasing molecular weight is found to increase the FL pressure and FS temperature, whereas increasing branch density is found to decrease the FL pressure and FS temperature.
Long-term effect of pulses and nutrient management on soil carbon sequestration in Indo-Gangetic plains of India

Venkatesh, M. S. , Hazra, K. K. , Ghosh, P. K. , Praharaj, C. S. and Kumar, N. 2013. Long-term effect of pulses and nutrient management on soil carbon sequestration in Indo-Gangetic plains of India. Can. J. Soil Sci. 93: 127-136. As an important component of crop diversification, pulses/legumes are known to improve soil quality through their unique characteristics of biological N2 fixation, root exudates, leaf litter fall and deep root system. Changes in the soil organic carbon pool due to the inclusion of pulses in an upland maize-based cropping system were evaluated after seven cropping cycles. The results indicate that inclusion of pulses in an upland maize-based cropping system improved the total soil organic carbon content, being greater in surface soil (0-0.2 m) and declining with soil depth. Of the four carbon fractions of total soil organic carbon (C frac 1 -C frac 4 ) measured in the upland maize-based system, the most labile C fraction (C frac 1 ) was dominant. Distribution of the carbon pool varied with depth and the size of the active carbon pool was larger than that of the passive carbon pool in the surface soil, whereas in the subsurface soil depth, the size of the passive carbon pool was larger than that of the active carbon pool. Maize-wheat-mungbean and pigeonpea-wheat systems resulted in significant increases (P≤0.05), of 11 and 10%, respectively in total soil organic carbon, and 10 and 15% in soil microbial biomass carbon, respectively, as compared with a conventional maize-wheat system. Application of crop residues along with farmyard manure at 5 Mg ha-1 and biofertilizers resulted in greater amounts of carbon fractions and higher carbon management index than in the control and the recommended inorganic (NPKSZnB) treatment, particularly in the system where pulses were included. In plots receiving organic amendments, the variable cumulative carbon input had higher correlation with total organic carbon (R 2=0.997), active pool (R 2=0.934), passive pool (R 2=0.916) and soil microbial biomass carbon (R 2=0.664). Inclusion of pulses in the maize-based system and the organic nutrient management system sequestered more organic carbon and maintained better soil health in Inceptisols of the Indo-Gangetic plains of India.
Characterization of Li-Doped MgO Catalysts for Oxidative Coupling of Methane by Means of Mg K-Edge XANES

To characterize active defect sites in the near-surface and bulk phase of MgO in Li-doped MgO, structural analyses were carried out by means of XRD, XPS, Mg K-edge XANES, and SEM techniques. For Li−MgO calcined at 873 K, Li doping at a low content (2.5 wt % as Li) brings about the formation of defect species only in the near-surface, which is due to the localization of doped Li ions in the surface. In this case, the catalytic species containing a Li+−O- center exists in the surface region. At higher contents of more than 7.5 wt %, Li ions penetrate the MgO bulk, and its crystallinity decreases. The defect species possibly exist in the bulk phase. After oxidative coupling of methane reaction, the defect species are formed in the near-surface over MgO and Li−MgO. However, the C2 selectivity is much higher on Li−MgO than on MgO. It is concluded that the defect species containing Li+−O- in both surface and bulk can act as the active species for producing C2 compounds with high selectivity.
Patterned Deposition of Allophane Nanoparticles on Silicon Substrates

In order to obtain nanopatterned surfaces, natural allophane particles originating from Japanese soils were immobilized as single particles on Si wafer substrates.When derived from aqueous suspensions, only a few nanoparticles were deposited and detected on the surface due to the weak adsorption of allophanes on the substrate. The amount of immobilized allophane was increased significantly, however, by using an organic solvent in combination with a micelle-based technique to suspend the allophane particles. The micelles were formed from a tailored, aliphatic diblock copolymer that was dissolved in toluene and contained several allophane particles. A cleaned silica chip was used as a substrate on which a monolayer of micelles was immobilized equidistant from each other by dip coating. To remove the polymer from the substrate and to produce free, single allophane nanoparticles, ultraviolet (UV) irradiation was used. After UV treatment, single allophane particles formed ring-shaped deposition patterns with a high surface density. Transmission electron microscopy (TEM) was used to verify the presence of single allophane nanoparticles in the Japanese samples which came from natural sources. The single allophane particles as well as the allophane-containing di-block copolymer micelles, both immobilized on Si substrates and TEM sample grids, were imaged by atomic force microscopy and TEM. In this way, the diameters of the single allophane particles, as well as the distances between the immobilized micelles and the particles and their topography on the substrates, were determined.
Above 16% efficient sequentially grown Cu(In,Ga)(Se,S)2‐based solar cells with atomic layer deposited Zn(O,S) buffers

We report the development of Cd‐free buffers by atomic layer deposition for chalcopyrite‐based solar cells. Zn(O,S) buffer layers were prepared by atomic layer deposition on sequentially grown Cu(In,Ga)(Se,S)2 absorbers from Bosch Solar CISTech GmbH. An externally certified efficiency of 16.1% together with an open circuit voltage of 612 mV were achieved on laboratory scale devices. Stability tests show that the behavior of the ALD‐Zn(O,S)‐buffered devices can be characterized as stable only showing a minor drift of the open circuit voltage and the fill factor. Copyright © 2015 John Wiley & Sons, Ltd.