Miracle-dz/UniFAR-FTUs huggingface dataset:
5,11,17,23-Tetra-tert-butyl-25,27-bis(carboxy­methoxy)-26,28-bis(2-methoxy­ethoxy)calix­[4]­arene–methanol (1/1)

In the methanol solvate crystal form of the title diacid diglycol calixarene, C54H72O10·CH4O, two calixarene mol­ecules (in the cone conformation) are dimerized via two methanol mol­ecules hydrogen bonded to the carboxyl groups. An intramolecular bond is also formed between a carboxylic proton and an ether O atom. This result is relevant to the interpretation of the acidic and complexation properties of calixarene carboxylic acids.
High‐pressure and high‐temperature crystal chemistry of beryllium oxide

The crystal structure of synthetic BeO, bromellite, has been determined at several pressures to 5.0 GPa and several temperatures to 1183 K. The single variable atomic‐positional parameter, z of oxygen, does not vary significantly with pressure, but does undergo a small increase with temperature. The hexagonal axial ratio c/a is constant with pressure, but decreases slightly from 1.624±0.001 to 1.623±0.001 between 300 and 1183 K. The observed crystal bulk modulus is 212±3 GPa, if K’ is assumed to be 4. The bulk modulus of the beryllium tetrahedron in BeO is 210 GPa, identical to that of the crystal, and close to the value observed for beryllium tetrahedra in other beryllium minerals. The average volume thermal expansivity of the BeO beryllium tetrahedron between 298 and 1183 K is 2.5±0.2×10−5 K−1, compared to 2.66±0.10×10−5 K−1 for the crystal.
Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer

Structure, properties and energetics of the water dimer were determined by counterpoise (CP)-corrected gradient optimization which apriori eliminates the basis set superposition error (BSSE). Calculations were carried out at the MP2 level with various basis sets up to the aug-cc-pVQZ one. Besides harmonic vibrational frequencies twelve-dimensional anharmonic frequencies were also determined using the second-order perturbation treatment. Harmonic and anharmonic frequencies were based on CP-corrected Hessians. The equilibrium geometry of the dimer differs from that determined by a standard optimization and the difference becomes small only for the largest basis set (aug-cc-pVQZ). The best theoretical estimate of the intermolecular oxygen–oxygen distance (2.92 A) is shorter than the experimental result of 2.95 A. An estimate of the complete basis set limit of the stabilization energy was obtained by extrapolating the stabilization energies as a function of the reciprocal size of the basis set; this value (21.05 kJ mol-1) is slightly smaller than other literature estimates. Adding the changes due to zero-point energy and temperature-dependent enthalpy terms (determined using anharmonic frequencies obtained from the CP-corrected Hessian) we obtain an estimate to the theoretical stabilization enthalpy at 375 K (12.76 kJ mol-1) which is by 0.8–1.3 kJ mol-1 smaller than the literature results. Our theoretical value supports the very low limit of the experimental value. Red shift of the O–H stretching frequency accompanying formation of the dimer was determined at various theoretical levels and best agreement with the experimental value was found for anharmonic frequencies calculated with CP-corrected Hessians.
DETERMINATION OF TRACE LEAD AND CADMIUM USING STRIPPING VOLTAMMETRY IN FLUIDIC MICROCHIP INTEGRATED WITH SCREEN-PRINTED CARBON ELECTRODES

A homemade fluidic microchip integrated with screen-printed carbon electrodes (SPCE) for direct detection of trace Pb(II) and Cd(II) has been designed. Analytes are accumulated and determined in a flow system with stripping voltammetry, and the methods of standardization are applied for self-calibration. The portable device produces a well-defined and reproducible electrochemical signal for monitoring Cd(II) and Pb(II), and limits of detection are low to 2.0 ppb and 3.0 ppb, respectively. Meanwhile, Pb(II) and Cd(II) in aqueous solutions are also qualitative measured with calibration both by internal standard and standard addition method. The proposed methodology possesses the advantages of simple, fast, high sensitivity, and stability. It has potential applications in the fields of environmental monitoring and biomedical science for real-time and online measurements.
Synthesis, Structure Determination and Electronic Structure of Magnesium Nitride Chloride, Mg2NCl

Magnesium nitride chloride, Mg2NCl, was synthesized from a solid-solid reaction between magnesium nitride and magnesium chloride, and its crystal structure was determined by powder X-ray diffraction. Mg2NCl crystallizes in the hexagonal space group Rm with a = 3.2994(2) and c = 17.857(1) A and belongs to the anti-α-NaFeO2 type. The compound consists of two-dimensional [NMg2]+ slabs, in which N3– is octahedrally coordinated by six magnesium atoms, and the Cl– anions occupy the octahedral voids between these [NMg2]+ layers. The chemical bonding was analyzed by the COHP technique, and the direct bandgap of Mg2NCl is theoretically predicted as 3.6 eV based on the HSE06 functional.
AN EXPLORATION OF THE DEVELOPMENT OF VIETNAMESE CHILDREN’S SELF-CONTROL ABILITY

The purpose of the present research is to explore the development of self-control ability during childhood. A group of 360 children (185 boys and 175 girls from grades 2, 4, and 6) participated in the survey. They completed the Children’s Perceived Self-Control Scale (CPSC) which included the interpersonal self-control (ISC), the personal self-control (PSC), and the self-evaluation (SE) subscales. Results showed significant differences in ISC, SE and total scores among the second, fourth and sixth graders. On the total scores, the fourth graders had higher scores than the second and the sixth graders. Moreover, the scores of ISC of the fourth graders were higher than those of the sixth grades. There was no gender difference and interaction of gender and grade found. The results suggested that the development of self-control following a quadratic pattern increased and reached a peak in the fourth grade and then decreased during sixth grade time. Keywords: academic performance, self-control, self-ratings, Vietnamese children.
PGMI classification of screening mammograms prior to interval cancer. Comparison with radiologists’ consensus classification.

Poster: "ECR 2016 / C-0673 / PGMI classification of screening mammograms prior to interval cancer. Comparison with radiologists’ consensus classification. " by: " R. Gullien , J.-G. Andersen, A. E. Haakull, L. Sandvik, P. Skaane; Oslo/NO"
The influence of the geometry and electrical characteristics on the formation of the atmospheric pressure plasma jet

An extensive electrical study was performed on a coaxial geometry atmospheric pressure plasma jet source in helium, driven by 30 kHz sine voltage. Two modes of operation were observed, a highly reproducible low-power mode that features the emission of one plasma bullet per voltage period and an erratic high-power mode in which micro-discharges appear around the grounded electrode. The minimum of power transfer efficiency corresponds to the transition between the two modes. Effective capacitance was identified as a varying property influenced by the discharge and the dissipated power. The charge carried by plasma bullets was found to be a small fraction of charge produced in the source irrespective of input power and configuration of the grounded electrode. The biggest part of the produced charge stays localized in the plasma source and below the grounded electrode, in the range 1.2–3.3 nC for ground length of 3–8 mm.
Mechanisms of Thermochemical Biomass Conversion Processes. Part 1: Reactions of Pyrolysis

Abstract The present work is a study on the pyrolysis mechanisms of biomass structural constituents. Biomass resources include wood and wood wastes, agricultural crops and their waste byproducts, municipal solid waste, animal wastes, waste from food processing, and aquatic plants and algae. The major organic components of biomass can be classified as cellulose, hemicelluloses, and lignin. The pyrolysis is thermal degradation of biomass by heat in the absence of oxygen, which results in the production of charcoal (solid), bio-oil (liquid), and fuel gas products. Thermal degradation of cellulose proceeds through two types of reaction: a gradual degradation, decomposition, and charring on heating at lower temperatures; and a rapid volatilization accompanied by the formation of levoglucosan on pyrolysis at higher temperatures. The hemicelluloses reacted more readily than cellulose during heating. Of the hemicelluloses, xylan is the least thermally stable, because pentosans are most susceptible to hydrolysis and dehydration reactions. Dehydration reactions around 473 K are primarily responsible for thermal degradation of lignin. Between 423 K and 573 K, cleavage of α- and β-aryl-alkyl-ether linkages occurs. Around 573 K, aliphatic side chains start splitting off from the aromatic ring.
Wet Chemical Cleaning of InP and InGaAs

In this work, the compatibility of InP and InGaAs in cleaning solutions commonly used in semiconductor manufacturing is investigated. Aqueous oxidizing cleans should be avoided as the substrates dissolve rapidly. Low pH solutions may impose some serious ES&H issues due to hydride evolution occurring upon acidic hydrolysis of the III-V material. However, acidic solutions are very efficient to remove the native oxide from the substrate. Complete oxide free surfaces are not achieved after wet cleaning due to the rapid oxidation of these materials in the atmosphere.
Small-Angle Neutron Scattering of Silver Nanoparticles in Gas-Expanded Hexane

Stabilizing ligands play a major role in the synthesis and stabilization of metallic nanoparticles, allowing dispersibility in various solvents including gas-expanded liquids (GXLs). Interaction energy modeling has been used to predict the dispersibility of hydrophobically stabilized metal nanoparticles in GXLs but often overpredicts the mean particle size dispersed at a given solvent composition. More accurate and robust interaction energy models can be developed if the changes to both the ligand length and ligand solvation as a response to the composition of GXLs are better understood. Small-angle neutron scattering (SANS) is a unique technique for nanoparticle characterization where in-situ ligand solvation measurements can be obtained by contrasting hydrogenated nanoparticle ligands with deuterated solvent. This study presents the first in-depth SANS measurements of ligand length and ligand solvation variation during nanoparticle antisolvent precipitation. The focus of this investigation is dodecaneth.
Facile and Efficient One-Pot Synthesis of Anthraquinones from Benzene Derivatives Catalyzed by Silica Sulfuric Acid

In connection with our research program directed toward the synthesis of anthraquinones by new catalyst, we achieved a new method for preparation of some anthraquinone derivatives from the reaction of aromatic compounds with phthalic anhydride in the presence of silica sulfuric acid (SSA). The advantages of this method are availability of starting materials, simplicity of the reaction, reusability of catalyst and purity of products. In this reaction, the products were obtained via easy work-up in high yields and short reaction times. The structures of products were assigned by physical data and spectroscopic methods.
Efficient production of microwave bubble plasma in water for plasma processing in liquid

Microwave bubble plasma in water is a novel plasma applicable to the processing of materials in liquid. An electromagnetic simulation of slot excitation of microwaves reveals that the electric field at a slot antenna is significantly influenced by the size of the bubble existing in front of the antenna. To improve the power efficiency and the plasma stability, a bubble control plate is installed adjacent to the antenna, the effect of which on the electric field enhancement is confirmed in the simulation. Furthermore, three slot antennas are newly developed. According to these modifications of the microwave excitation system, a dramatic increase in the decomposition efficiency of an organic solute by a factor of 20 is found in the experiment.
Velocity of isolated particles along a pipe in stratified gas–liquid flow

The average velocity of isolated grains of sand was experimentally measured in smooth stratified flow in slightly declined pipes. Isolated particles in smooth stratified flow behave similarly to isolated particles propelled by both hydraulic conveying and intermittent gas/liquid flow. In all three cases, particle velocity is linear with respect to the average liquid velocity of the flow (or the average fluid velocity in the slug body for intermittent flow) and has a gradient of approximately one. The data in stratified flow are successfully correlated dimensionlessly (Eq. 7). The correlation is extrapolated to zero particle velocity to estimate the conditions required to ensure sand transport in a flowline in smooth stratified flow. The experimental results suggest that particle velocity is strongly governed by the size of a particle relative to the depth of the viscous sublayer at the pipe wall. If a particle is larger than the viscous sublayer, it is exposed to more coherent turbulent structures and therefore experiences a greater drag.
Dielectric Constant of Quartz as a Function of Frequency and Temperature

Measurements of dielectric constant and power loss were made from 1 to 90 kc/sec and from 20°C to 400°C. The dielectric constant parallel to the optic axis for all frequencies shows a sharp rise, which occurs at successively higher temperatures for higher frequencies. The loss at a given frequency has a temperature maximum which is higher, the higher the frequency. The results are partially explained by assuming that ions are present in ``tunnels'' parallel to the optic axis. The density and mobility of these ions are obtained. The density is temperature dependent in such a way as to lead to an activation energy of 17.7 kcal per mole. Lithium ions were introduced into the crystals, and the effects caused by these ions were at least compatible with the assumption that lithium ions were originally present. Perpendicular to the optic axis none of the above effects exist.
Design and Test of a Lens and Reflector System of an Electrostatic Ion Trap for Molecular Physics

An electrostatic ion trap was designed for the study of vibrational states of molecular ions. The trap consists of two einzel lenses and two parallel-plate reflectors. An optical model analogous to this trap predicts that a range of focal lengths of lenses exists where ions can be stored irrespective of the reflector's focal length. Beam tests with 1.2-keV ion beams showed that ions can be stored in this range. That storage time is 0.1 s for an Ar+ beam at a vacuum pressure of 2×10-8 Torr.
A new molecular theory of field gradient induced birefringence used for measuring electric quadrupole moments

Measurement of the birefringence induced in a gas by an applied electric field gradient has been interpreted in terms of an existing molecular theory to yield the electric quadrupole moment of its molecules, whether dipolar or not. A different expression relating the birefringence to the quadrupole moment and other molecular properties is derived in the present paper, using a recent eigenvalue theory of light propagation in matter. Such an expression is required to be independent of molecular origin, even though a quadrupole moment depends in general on the choice of origin. The new result satisfies this requirement only if the primitive quadrupole moment, as opposed to the traceless, is used. In addition, it is shown that the earlier theory is inapplicable to the quadrupole moment experiment, in that it describes an incoherent phenomenon whereas birefringence is a coherent effect.
Performance characteristics of a low volume spray chamber with a micro-flow nebulizer for ICP-MS

Inspired by the original work of Todoli et al. in designing a torch integrated sample introduction system (TISIS) for ICP-AES, the authors have modified this design for use with ICP-MS. A microflow concentric nebuliser has been coupled with a single pass low volume spray chamber that can be clipped directly onto the base of a standard ICP-MS torch. The memory effects are very low: a 10 µg l−1 tune solution containing Co, Ce and Tl was found to have washed out within 4 s. Matrix effects were reduced significantly across the mass range for a 10-fold diluted sea-water sample, with the signal being suppressed by only 10–20% compared with the response in ultra-pure water; detection limits were found to be higher than with the normal set up, with the instrument tuned to “robust” conditions. Finally, it was shown that the low dead volume and low flow rate meant that transient signals could be acquired easily, by flow injecting 100 µl of a standard and obtaining a flat topped peak with a 50 s signal plateau.
Molecular orientation and liquid crystal alignment properties of new cinnamate-based photocrosslinkable polymers

Isotropic thin films of three original phenyl substituted cinnamate-based polymers, here-after referred to as 'Para', 'Meta' and 'Metamet' have been exposed to linearly polarized UV light and their photoinduced molecular orientations have been studied. The resulting photocrosslinked anisotropic polymer films were characterized using UV, conventional and polarization modulation (PM) FTIR spectroscopies. From UV and PM-IR linear dichroism measurements, at least two simultaneous orientation processes appear to play a key role in these phenyl substituted cinnamate-based systems. On the one hand, isomerization reactions deplete chromophores along the polarization direction (P) of the UV light and induce a preferential orientation of remaining 'trans'-isomers perpendicular to P; on the other hand, cycloaddition reactions lead to the formation of either head to head or head to tail photodimers aligned preferentially along P in the 'Para' and to a lesser extent in the 'Meta' and 'Metamet' systems. These last results are related to the different liquid crystal alignment properties of the films, and the influences of the chemical structure of the chromophores are discussed.
Lateral mode discrimination in AlGaInP selectively buried ridge waveguide lasers

The guiding mechanism of (AlxGa1−x)0.5In0. 5P visible lasers is analysed using a simple effective index approach and is found to be analogous to that of AlGaAs channelled substrate planar lasers. Outside the ridge, the bound mode is leaky, resulting in a real lateral index guide. Furthermore, the loss outside the ridge provides good discrimination against oscillation of higher order modes. The best ridge widths, based on the tradeoff of low loss in the fundamental mode along with high lateral mode discrimination, are in the range 5–7 μm.
Ultrafilter Conditions for High‐Level Waste Sludge Processing

Abstract Optimal filtration conditions were evaluated for the ultrafiltration process planned for pretreating high‐level waste (HLW) sludge in the Hanford Waste Treatment Plant. This sludge must be filtered in the pretreatment process to remove sodium and, consequently, reduce the number of canisters for storage. The evaluation, which was based on Hanford HLW slurry test data, was performed to identify the optimal pressure drop and crossflow velocity for filtration at both high and low solids loading. Results from this analysis indicate that the actual filtration rate achieved is relatively insensitive to these conditions under anticipated operating conditions. The maximum filter flux was obtained by adjusting the system control valve pressure to between 400 kPa and 650 kPa while the filter feed concentration increased from 5 wt% to 20 wt%. However, operating the system with a constant control‐valve pressure drop of 500 kPa resulted in a reduction of less than 1% in the average filter flux. Also, allowing the control valve pressure to swing as much as ±20% resulted in less than a 5% decrease in filter flux. This analysis indicates that a back pressure setting of 500 kPa±100 kPa will give effectively optimal results for the system of interest.
Effect of nitrogen, phosphorus and potassium fertilizers on the growth, yield and quality of tomato var. Azad T-6.

A field experiment was carried out during the winter season of (2009-2010) to study the effect of nitrogen, phosphorus and potassium fertilizers on the growth, yield and quality of tomato var. Azad T-6 at the Horticultural Research Farm of the Department of Applied Plant Science (Horticulture), Babasaheb Bhimrao Ambedkar University, Lucknow. Three types of fertilizers (nitrogen, phosphorus and potassium) in different combinations were tested in a Randomized Block Design with three replications. Tomato plants were fertilized with different rates of chemical fertilizers i.e. two doses of nitrogen fertilizers N1 and N2 (120 and 180 kg/ha), single dose of phosphorus P1 (80 kg/ha) and potassium K1 (75 kg/ha). The highest plant height, the maximum number of primary and secondary branches, number of flowers and fruits/plant as well as the greatest fruit size, fruit yield/plant and fruit yield/ha were obtained from the application of the recommended dose of nutrients viz., 120 kg N +80 kg P +75 kg K/ha. The results revealed that significantly the highest plant height higher yield and yield attributing characters were recorded with the application of 100% NPK i.e. 180 kg N/ha along with 80 kg P/ha and 75 kg K/ha.
H2O - and O3-Based Atomic Layer Deposition of High- κ Dielectric Films on GeO2 Passivation Layers

Atomic layer deposition (ALD) is considered an enabling technique for the deposition of dielectrics on sensitive surfaces such as germanium. Proper control of the interfacial layer between Ge and the high-κ layer has been shown to be crucial for obtaining good performance of Ge-based metal-oxide-semiconductor devices. In this work, we compare O 3 - and H 2 O-based ALD of HfO 2 and Al 2 O 3, and report on the thickness and electrical quality of GeO 2 passivation layers. The thickness of the interfacial layer depends on the oxidant used and affects the interface state density. A small degree of intermixing at the GeO 2 /high-κ interface is observed for all ALD process conditions. The interface state density can be significantly reduced by annealing the Pt-gated capacitors in forming gas (H 2 /N 2 ) at 300°C. After annealing, the interface state density becomes almost independent of the thickness of the GeO 2 passivation layer.
Quantum-chemical Modeling of Interstellar Grain Prebiotic Chemistry: Catalytic Synthesis of Glycine and Alanine on the Surface of a Polycyclic Aromatic Hydrocarbon Flake

The formation pathways of amino acids, namely, glycine and alanine, on the surface of a polycyclic aromatic hydrocarbon flake (corone) are studied with a semiempirical, quantum-chemistry package referred to as CATIVIC. It is found that the stability of the carboxyl group (COOH) is enhanced by chemisorption that occurs in three adsorbate modes. In particular, the two-site mode enables us to make successive surface recombinations that result in chemisorbed amino-acid configurations that closely trace the surface geometry. This property imposes a strict handedness on amino acids assembled from side groups along the surface edge that, in the case of chiral surfaces, may lead to enantioselection as previously found by experiment. By comparing prospective reactions on a larger surface model (circumcoronene), evidence is found that favors amino-acid formation on the smaller flakes. Due to a lack of measurements, the main findings of the present work have been confirmed with an ab initio method.