Miracle-dz/UniFAR-FTUs huggingface dataset:
Numerical Simulation of the Gas-Solid Flow in Three-Dimensional Pneumatic Conveying Bends

The laden gas-solid flow in a pneumatic conveying bend is featured with intensive gas-solid, particle-particle, and particle-wall interactions, which are however difficult to quantify experimentally. In this work, these interactions are obtained by use of a three-dimensional combined continuum and discrete model. The model is achieved by combining our code for discrete element method for solid phase with the commercial software package Fluent for computational fluid dynamics for gas phase. The applicability of the approach is first qualitatively verified by comparing the simulated results with the observations in the literature in terms of typical flow features in bends such as roping, particle segregation, particle velocity reduction, particle recirculation, and pressure fluctuation. The gas-solid, particle-particle, and particle-wall interaction forces are then analyzed to understand their role in governing the complicated flow. It is found that the intensive gas-particle interaction at the outer wall makes the peak of the axial velocity shift from the outer wall to the inner wall of a pipe. Correspondingly, the so-called secondary flow is suppressed in the outer wall region but enhanced along the side wall. The spatial distribution of particle-wall interaction is obtained and shown to correspond to the wearing pattern in a bend. This distribution is also found in the particle-particle interaction close to the bend wall. Not only gas-solid interaction but also particle-particle interaction contributes to the dispersion of a rope. Finally, simulations are also conducted to investigate the effects of inlet conditions such as gas and solid flow rates on these interaction forces.
Reevaluation of the transition‐moment function and Einstein coefficients for the N2(A 3Σ+u–X 1Σ+g) transition

We have measured the relative intensities of the nitrogen Vegard–Kaplan bands N2(A 3Σu+–X 1Σg+) for transitions covering a range in r centroids between 1.22 and 1.48 A. With this data we constructed a relative electronic transition moment function that diverges significantly from previously reported functions. We place our data on an absolute basis by normalizing our relative function by the experimentally determined Einstein coefficient for the v’=0 to v‘=6 transition. Combining our normalized data from 1.22 to 1.48 A with absolute transition moment data measured by Shemansky between 1.08 and 1.14 A results in a function covering the range between 1.08 and 1.48 A. The radiative lifetimes calculated from this function are longer than those currently accepted by amounts varying between 25% for v’=0%–50% for v’=4–6.
Dielectric Properties of Nanocomposites Based on Polystyrene and Polyhedral Oligomeric Phenethyl-Silsesquioxanes

Nanocomposites were prepared by solution blending of polyhedral oligomeric silsesquioxane with phenethyl substituents (PhenethylPOSS) into polystyrene (PS). The prepared materials were investigated by dielectric spectroscopy, differential scanning calorimetry (DSC), and density measurements. Additional FTIR investigations were carried out. Pure polystyrene shows two relaxation processes, an intermediate β*-process at lower and the α-relaxation at higher temperatures, the latter corresponding to segmental dynamics (dynamic glass transition). The molecular assignment of the β*-process needs further investigation. PhenethylPOSS can be incorporated into PS up to about 40 wt % without any indication of phase separation. With increasing PhenethylPOSS content, the α-relaxation of the composites shifts to lower temperatures and the loss peak broadens. Thus, the main effect of the nanofiller in the polystyrene matrix is to enhance the segmental dynamics, i.e., plasticization. The incorporation of approximately 40 .
Density Functional Theory Vibrational Frequencies of Amides and Amide Dimers

Infrared spectra of amides and polypeptides can provide detailed information on conformation. An understanding of the amide group in model compounds is a vital step toward a deeper insight into the vibrational spectra of proteins. We show that in contrast to MP2 and the popular B3LYP functional, which overestimate amide I frequencies by 20−80 cm-1, the recently developed empirical density functional, EDF1, yields unscaled harmonic vibrational frequencies of monoamides in close agreement with experimental data, even using the relatively small 6-31+G* basis set. New calculations on several hydrogen-bonded amide dimers and the experimental data available for these dimers also support the conclusion that EDF1 yields frequencies in better agreement with experiment than MP2 or B3LYP. We present calculated minimum-energy structures and vibrational spectra of N-acetylglycine-N‘-methylamide and N-acetyl-l-alanine-N‘-methylamide at the EDF1/6-31+G* and B3LYP/6-31+G* levels.
Synthesis and crystallographic data of some rare earth–iron borates

Huntite structure compounds with the formula REFe3B4O12 (RE = La3+, Nd3+, Sm3+, Eu3+, Gd3+, Tb3+, Dy3+, Ho3+ and Y3+) have been synthesized. X-ray powder diffraction patterns and cell parameter data are reported. The infrared spectrum confirms the triangular coordination of boron in these compounds.
Comparative study of various methods for thermogravimetric analysis of polystyrene degradation

Various methods of thermogravimetric analysis were compared in case of polystyrene degradation. The reaction order, the activation energy and the preexponential factor were evaluated from common TG curves experimentally obtained. In most cases a 5-mg sample of polystyrene with 110,000 molecular weight was decomposed at heating rate of 10°C/min. The reaction was found under this experimental condition to be of first order with activation energy of 61.0 kcal/mole, though there were slight differences depending on the analytical methods used.
Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results

The binding energies and configurations for single Si adatoms on the Si(100) surface are investigated theoretically. Detailed comparisons between previously published and new calculations using classical potentials, semiempirical formulations, and density functional theory (DFT) are made. The DFT calculations used both the plane‐wave‐pseudopotential approach in a periodic slab geometry and the Gaussian‐orbital based all‐electron approach employing cluster geometries. In the local‐density approximation excellent agreement between the cluster and slab results was obtained. Inclusion of gradient corrections to the exchange‐correlation energy significantly improves absolute binding energies and changes relative energies by as much as 0.3–0.5 eV depending on the particular exchange‐correlation functional used. Binding energies and relative energies obtained using the classical potentials disagree with the gradient corrected DFT energies at about the 0.6–0.9 eV level, and most find qualitatively different local.
Observations of Water Monomers in Supersaturated NaClO4, LiClO4, and Mg(ClO4)2 Droplets Using Raman Spectroscopy

Salts of the same anions of Mg2+, Na+, and Li+ have been found to exhibit different hygroscopic properties. These differences are attributed to the molecular structural properties of the hydrogen bonding network of the water molecules in the second and first hydrated layers of Mg2+, Na+, and Li+. To study the structures of water molecules, in particular, the presence of water monomers, Raman spectra of single levitated droplets of aqueous NaClO4, LiClO4, and Mg(ClO4)2 solutions from diluted concentrations to high supersaturations were measured. Because heterogeneous nucleation was suppressed in these levitated droplets, supersaturated droplets with a water-to-solute ratio (WSR) as low as 2 was achieved. Taking advantage of the structure breaking effect of ClO4- on the hydrogen bonding network of water molecules, Raman spectra of water monomers in these highly supersaturated droplets were observed. At a low WSR, two peaks at 3549 and 3588 cm-1 for water monomers with one and two weak hydrogen bonds with Cl.
Effects of Carbon Nanotubes on Photoluminescence Properties of Quantum Dots

The effects of carbon nanotubes (CNT) with different surface groups on the luminescence properties of mercaptoacetic acid-capped CdSe quantum dots (QD) are reported. Carboxyl-, hydroxyl-, and amine-modified CNTs are used to interact with water-soluble luminescent mercaptoacetic acid-capped CdSe QDs. TEM and ζ-potential analysis results show that CNT and QDs can be assembled into complex nanostructure by electrostatic interaction. The photoluminescence (PL) quenching of QDs caused by CNTs can be described by a Stern−Volmer-type equation as well as by a double-logarithmic equation. Significant differences in the values of binding constants KSV and Kb were found in these experiments. The binding constant for amine-terminated CNT is much higher compared to that of carboxyl- and hydroxyl-terminated CNTs. Dynamic quenching and photoluminescence resonance energy transfer between QDs and CNTs should be responsible for the quenching of photoluminescence emissions of QDs caused by CNTs with different groups. The st.
Complementation Interactions of Oligonucleotides

The results of studies by NMR, ultraviolet spectroscopy, circular dichroism, and X-ray diffraction of complexes of complementary oligonucleotides containing between two and fifteen monomeric units are surveyed. The review deals with tne structures of the complexes in solution and in the crystalline state and the thermodynamics (using different theoretical models) and kinetics of their formation. The influence of the nucleotide composition and of the sequence and length of the oligomers on the structure and properties of the complexes as well as the biological importance of these systems are discussed. Attention has been devoted to the question of the stability of individual pairs of nucleotide complexes as a function of their nature and position in the oligomer chain. The bibliography includes 124 references.
Freezing of polydisperse hard spheres

Modern density functional theory is used to study the freezing of a polydisperse liquid of hard spheres into both face centered cubic (fcc) and hexagonally close packed (hcp) crystals. Two physically relevant, continuous distributions of particle size are studied: the gamma (or Schulz) distribution and the Gaussian distribution. The structure of a liquid of polydisperse hard spheres can be calculated analytically—and quite accurately—from the approximate Percus–Yevick integral equation. For both distributions we find that when the standard deviation of the particle size distribution exceeds approximately 5% of the mean size, the liquid no longer freezes into a crystalline array. Despite the approximations involved in the interactions between the particles in our model, this result is in agreement with experiments on real colloidal suspensions.
The boat conformation in pyrazaboles. A theoretical and experimental study

Experimental data are combined with theoretical calculations to study the stability of the boat conformation of the pyrazabole ring. For the experimental studies, new BH2- and BF2-pyrazaboles disubstituted with iodo or ethynyl groups at the 2- and 6-positions have been prepared and structurally characterized. We have found different molecular structures and crystal packings depending on the substituents. The iodo derivatives have a bent molecular shape due to the boat conformation of the pyrazabole ring, and the molecules are arranged in stacks with the same conformation (all-up or all-down boat conformation) along the crystallographic b axis. Stacks of molecules with the same conformation interact in a plane by means of iodo−iodo short contacts. However, the ethynyl derivatives are formed by bent-shaped molecules for BH2 and planar structures for BF2. Density functional theory and ab initio calculations have been performed on these compounds and on unsubstituted analogues to understand the effect of subs.
Critical properties of binary mixtures

Gas-liquid critical pressures of mixtures of octamethylcyclotetrasiloxane with neopentane, 2,3-dimethylbutane, cyclopentane and tetramethylsilane, critical temperatures of octamethylcyclotetra-siloxane + tetramethylsilane mixtures and the vapour pressure of tetramethylsilane near the critical region are reported. The critical temperature and pressure data for these and other mixtures are compared with values calculated from the van der Waals one fluid theory assuming different combining rules and equations of state. The limitations of the criticality condition solutions are discussed briefly.
Label-free and turn-on fluorescent cyanide sensor based on CdTe quantum dots using silver nanoparticles

Silver nanoparticles were used to develop a simple turn-on fluorescent assay based on glutathione-capped CdTe quantum dot for the determination of trace amounts of the lethal poison, cyanide. It was found that the fluorescence intensity of glutathione-capped CdTe quantum dots increased with increasing cyanide concentration. Several experimental variables, such as pH and amounts of quantum dots and silver nanoparticles and their effect on the analytical signals, were optimized. Using this optical sensor under optimum conditions, cyanide was measured in the range of 0.01–2.5 μg mL−1 with a detection limit as low as 0.004 μg mL−1. Relative standard deviations of 2.0% (for 0.5 μg mL−1, n = 10) and 1.8% (for 2.0 μg mL−1, n = 10) were obtained. Investigation of the effects of potential interfering anions on the response of the sensor revealed its high selectivity for the detection of cyanide in real samples. High sensitivity, superior selectivity, low detection limit (0.004 μg mL−1) and ease of production are the most important advantages of the present sensor. Finally, the sensor was applied for the determination of cyanide in real samples.
Behaviour of sheath voltage in negative ion plasma

The sheath voltage in SF6/Xe plasma was measured with the Langmuir probe and compared with the theoretical value calculated from the sheath equation including negative ions. The negative ion density was estimated from the reduction of the electron saturation current. It was found that the observed sheath voltages agree with the theoretical values qualitatively.
Anomalous properties of in-situ-produced silver-copper composite wires I. Electrical conductivity

The silver and copper crystals of an eutectic Ag-Cu alloy (71.9 wt% Ag) get a fibre-like shape by wire drawing after a high degree of deformation. The extremely thin silver and copper fibres attain a diameter of about 100 A at a reduction of cross section η = 99.99%. Such in-situ-produced silver-copper composite wires show extensive anomalies of the conduction phenomena due to the size effect. Especially, the interaction of the fibre interfaces with the conduction electrons causes an extraordinary decrease of the electrical conductivity. This anomalous change of the resistivity as function of the diameter of the silver and copper fibres can be explained by the free-path theory of the conduction electrons. The mean free paths of the conduction electrons of silver and copper as well as their scattering factors were determined at different test temperatures. The measured values are in good agreement with the calculated ones, obtained by the strict theory. Die Silber- und Kupferkristalle der eutektischen Ag-Cu-Legierung (71,9 Gew% Ag) werden nach hohen Formanderungen durch Drahtziehen zu feinen Fasern ausgezogen. Bei den grosten erreichbaren Querschnittsabnahmen von η = 99,99% erreichen die extrem dunnen Silber- und Kupferfasern den Durchmesser von etwa 100 A. Diese in-situ erzeugten Silber-Kupfer-Verbunddrahte zeigen ausgepragte Anomalien der Leitungsphanomene, die auf dem Size-Effekt beruhen. Insbesondere ruft die Wechselwirkung der Fasergrenzflachen mit den Leitungselektronen eine ausergewohnliche Abnahme der elektrischen Leitfahigkeit hervor. Die anomale Widerstandsanderung in Abhangigkeit vom Durchmesser der Silber- und Kupferfasern wird mit Hilfe der Weglangentheorie der Leitungselektronen beschrieben. Die mittlere frcie Weglange der Leitungselektronen von Silber und Kupfer sowie die entsprechenden Streufaktoren wurden fur verschiedene Versuchstemperaturen bestimmt. Die gemessenen Werte stehen in guter ubereinstimmung mit den nach der exakten Theorie berechneten Grosen.
Development of the endodermal organs in Xenopus laevis

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Improvements In The Stability Characteristics Of Biosensors Using Protein-polyelectrolyte Complexes

The formation of protein-polyelectrolyte complexes has been demonstrated for several enzymes in solution including alcohol oxidase, horseradish peroxidase, lactate oxidase and glucose oxidase. The combination of such complexes with polyhydroxyl compounds has been found to significantly enhance the shelf-life of biosensors when stored in a dehydrated form. There is evidence from enzyme solution and immobilisation experiments that the protein-polyclectrolyte complexes also have the ability to improve the operational stability of the enzyme activity during catalysis. This ability may be used to produce biosensors having extended working lifetimes for use in analytical devices.
New architecture for high-efficiency polymer photovoltaic cells using solution-based titanium oxide layer

New architectural polymer photovoltaic cells approaching 5% power conversion efficiency have been fabricated using titanium oxide (TiOx) as an optical spacer. Solar cells with a TiOx layer (deposited by a sol-gel process) between the active layer and the electron collecting aluminum electrode exhibit approximately 50% enhancement in power conversion efficiency compared to similar devices without the optical spacer. The TiOx layer increases the efficiency by modifying the spatial distribution of the light intensity inside the device, thereby creating more photogenerated charge carriers in the bulk heterojunction layer.
Synthesis and mesomorphic properties of some esters of trans-4-n-alkoxycinnamic and trans-4-n-alkoxy-alpha-methylcinnamic acids exhibiting ferroelectric and antiferroelectric phases

The synthesis and mesomorphic properties of several homologues of (S)-(+)-1-methylheptyl 4-[4(trans-4-n-alkoxycinnamoyloxy)benzoyloxy]benzoates (series I) and (S)-(+)-1-methylheptyl 4-[4-(trans-4-n-alkoxy-alpha-methylcinnamoyloxy)benzoyloxy]benzoates (series II) are described. The influence of the alpha -methyl group on the different mesophases and the clearing temperatures has been evaluated. Many homologues of both the series show a ferroelectric chiral smectic C (SmC*) phase while the antiferroelectric smectic C phase (SmC*A) is exhibited by compounds of series I. The mesophases have been identified by optical polarizing microscopy, differential scanning calorimetry and miscibility studies. The spontaneous polarization, the helical pitch and the tilt angle of two of the compounds have also been measured.
Graphene oxide reinforced poly(vinyl alcohol): nanocomposite scaffolds for tissue engineering applications

In this study, graphene oxide (GO) is incorporated into poly(vinyl alcohol) (PVA) for the purpose of improving the mechanical properties. Nanocomposite scaffolds with an interconnected porous structure are fabricated by selective laser sintering (SLS). The results indicate that the highest improvements in the mechanical properties are obtained, that is, a 60%, 152% and 69% improvement of compressive strength, Young's modulus and tensile strength is achieved at the GO loading of 2.5 wt%, respectively. The reason can be attributed to the enhanced load transfer due to the homogeneous dispersion of GO sheets and the strong hydrogen bonding interactions between GO and the PVA matrix. The agglomerates and restacking of GO sheets occur on further increasing the GO loading, which leads to the decrease in the mechanical properties. In addition, osteoblast-like cells attach and grow well on the surface of scaffolds, and proliferate with increasing time of culture. The GO/PVA nanocomposite scaffolds are potential candidates for bone tissue engineering.
Advanced processing techniques for through-wafer interconnects

The fabrication of interconnects used in future microelectronic devices and for three-dimensional (3D) integration of these components will require advanced integrated circuit (IC) processing techniques. One attractive approach to providing increased connectivity is to use through-wafer interconnects. The primary challenge to implementing 3D stacking is the formation of these high aspect ratio interconnects with a sufficiently small diameter and, consequently, with sufficiently high density. Processing techniques to fabricate through-wafer interconnects in silicon for applications that require multichip stacking or contacts on both sides of the wafer will be described. The techniques used for fabrication of the vertical interconnects are compatible with complementary metal–oxide–semiconductor technology and executed within the thermal budget of a completed IC. The processing techniques to be described include: deep silicon etching (DRIE) to form small diameter vias, insulator lining, adhesion/barrier laye.
EDTA-Enhanced Phytoremediation of Heavy Metals: A Review

The increase in heavy metal terrestrial ecosystems’ contamination through anthropogenic activities is a widespread and serious global problem due to their various environmental and human implications. For these reasons, several techniques, including phytoremediation of heavy metals, have been extensively studied. In spite of significant recent advancement, ethylene diamine tetraacetic acid (EDTA)-enhanced heavy metal phytoextraction as well as related ecological risks are still topical and remain an important area of research. In fact, EDTA favors the solubilization of metals and metalloids in soils, and was therefore extensively studied during the last two decades in order to improve phytoextraction efficiency and reduce treatment duration. This review highlights the recent findings (2010–2012) and mechanisms behind EDTA-enhanced (1) solubilization of heavy metals in soil, (2) mobilization/transport of soluble metals towards plant root zone, and (3) metal absorption by plant roots and translocation towards aerial parts. The review also presents potential risks associated with EDTA-enhanced phytoextraction: (1) environmental persistence of EDTA and/or metal-EDTA complex; (2) potential toxicity of EDTA and/or metal-EDTA complex to plants; and (3) leaching and contamination of groundwater. Moreover, field-scale cost of EDTA-enhanced remediation and the role of EDTA in time required for heavy metal remediation is discussed.