Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular Orbital Studies of Diatomic Molecules. I. Method of Computation for Single Configurations of Heteronuclear Systems

This paper describes a method of molecular orbital calculation for heteronuclear diatomic molecules, in the approximation of a single spatial configuration which is a product of one‐electron functions. The method is applicable to systems in which the one‐electron orbitals are not required to be either orthogonal or filled in pairs. A practical procedure is presented for treating permutational symmetry and spin for an arbitrary spatial wave function, and using this procedure we consider simultaneously all the spin configurations associated with the chosen spatial wave function. The wave functions used are parametric expressions in spheroidal coordinates, and include the usual Slater orbitals as special cases. All necessary integrals are evaluated in a manner suitable for machine computation. A computer program to implement this method of calculation has been prepared, and with it an approximate energy level for a 6‐electron molecule can be obtained in about 8 min. Provision was made to program the computer.
Inhibition of acidification of kaolinite and an Alfisol by aluminum oxides through electrical double‐layer interaction and coating

Soil chemical properties are affected significantly by surface charge characteristics of the soil. Interaction between oppositely charged particles in variable‐charge soils plays an important role in variation of soil electrochemical properties. In this study, the effects of Al oxides on surface charge and acidity properties of kaolinite and an Alfisol during electrodialysis were investigated. The results indicated that Al oxides, when mixed into kaolinite or the Alfisol, decreased the effective cation exchange capacity (ECEC) and exchangeable acidity and inhibited the decrease in pH. Gibbsite had less effect than γ‐Al2O3 and amorphous Al(OH)3 in reducing the ECEC and acidity of kaolinite and the Alfisol; γ‐Al2O3 and amorphous Al(OH)3 displayed comparable effects. However, this effect is inconsistent with the order of the surface positive charge per unit mass that the Al oxides carried. Their effect on the ECEC of kaolinite and Alfisol varied irreversibly with ionic strength of the bathing solutions. X‐ray diffraction spectra indicated that amorphous Al(OH)3 and γ‐Al2O3 were more effective than gibbsite in decreasing peak intensity of electro‐dialyzed kaolinite when mixed with these Al oxides at the same rate. The results demonstrated that Al oxides could decrease the effective negative charge and inhibit acidification of kaolinite and an Alfisol through diffuse‐double‐layer overlapping between oppositely charged particles and coating of Al oxides on these materials. Both mechanisms intensified with increasing rate of added Al oxides, which can therefore act as anti‐acidification agents in variable‐charge soils.
A Facile and Controlled Route to Prepare an Eggshell Pd Catalyst for Selective Hydrogenation of Phenylacetylene

Selective hydrogenation of phenylacetylene to styrene is an important industrial process in polystyrene production, because the polymerization catalysts are extremely sensitive to trace phenylacetylene in styrene feedstocks. Many efforts have been devoted to develop effective catalysts with satisfactory activity and selectivity to styrene. Supported Pd catalysts have been shown to be promising along these lines, although the catalysts must be modified by other transition metals to avoid complete hydrogenation of phenylacetylene to ethylbenzene. In the present case, we have tested the hypothesis that ethylbenzene formation can be suppressed by distributing active metals on the external surface of the support in the eggshell configuration. Many researchers have reported that eggshell catalysts are superior to uniform ones in some reactions, involving heat/ mass-transfer limitations. Iglesia et al. proposed a route to synthesize eggshell catalysts that involved support impregnation with a high viscosity liquid. In contrast, Ding et al. prepared Co/SiO2 catalysts with different distributions by reducing the capillary pressure. Other methods have also been developed, including spray method, metal organic chemical vapor deposition, and using porous hollow silica support. Unfortunately, several factors have limited the implementation of eggshell catalysts, including the long preparation period, high solvent cost, and difficulty in controlling the eggshell thickness. The controlled synthesis of the well-defined eggshell catalysts therefore still remains an important challenge. A facile and controlled route to synthesize the eggshell Pd/SiO2–Al2O3 catalysts is presented. The novel method involves CO reduction deposition of PdCl2 on SiO2–Al2O3 support at room temperature in ethanol aqueous solution. The as-prepared eggshell Pd catalyst exhibited a higher activity for converting phenylacetylene to styrene than a uniform one prepared by traditional incipient wetness impregnation. When the SiO2–Al2O3 support is added to the PdCl2-ethanol aqueous solution, a certain amount of palladium ions adsorb onto the oxide surface. After exposure to CO, the process of reduction can be expressed by the following [Equation (1)]:
A new deep-learning neural network for super-resolution up-scaling of thermal images

This paper presents a novel architecture of deep learning convolutional neural network for up-sampling of thermal images. The proposed solution is based on Kernel-Sharing Atrous Convolution (KSAC) filtering block. The developed system ensures the high accuracy of the up-sampling with scales up to 6 with much lower algorithm complexity compared to the reference methods widely used for visual image processing. The learning process uses the high resolution RGB visual images available in the DIV2K database. The examples of up-sampling of thermal images generated by IR cameras with160x120 and 32x24 sensors are presented.
Impact of brewery effluent on water quality of the Olosun river in Ibadan, Nigeria

There has been significant pollution of the Olosun river in Ibadan with untreated brewery effluent. The nature and extent of pollution resulting from effluent discharged into this river has not been fully investigated. This study investigated the impact of such effluents on the water quality of the Olosun river. Sampling points of river water included two upstream locations up to 100 m from the discharge point, the effluent discharge point and six points downstream. The Olosun river was sampled up to about 690 m downstream. Sampling of river water was carried out on a monthly basis between March 2001 to March 2002 and January 2004 to December 2004. The physico-chemical impact on the water quality downstream was indicated by reduced pH and dissolved oxygen. The levels of chloride, nitrate, ammonia, dissolved solids, turbidity and BOD were significantly high, arising from the inflow of brewery effluent. The brewery effluent significantly contributed to the levels of Ni, Zn, Cr, Co, Cu, Cd and Pb downstream such that they exceeded the freshwater and drinking water criteria. In addition, the overall concentrations of these heavy metals were well above the background concentration obtained at the upstream location. The levels of these indicator parameters responsible for this brewery effluent quality exceeded the effluent guideline for discharge into surface water. Thus, brewery effluent is among the major sources or factors responsible for river water quality deterioration.
Time-Resolved Step-Scan FT-IR Investigations of the Transition from KL to L in the Bacteriorhodopsin Photocycle: Identification of Chromophore Twists by Assigning Hydrogen-Out-Of-Plane (HOOP) Bending Vibrations

Sub-microsecond time-resolved step-scan FT-IR spectroscopy is applied to the study of the molecular changes and their dynamics occurring during the KL-L transition of bacteriorhodopsin. The time-resolved difference spectra are compared to the static low-temperature BR → K and BR → L difference spectra. Our data show that the protein part in KL is similar to that in K. However, the chromophore is more relaxed and is differently twisted. A strong hydrogen-out-of-plane (HOOP) mode in KL is assigned to the 15-HOOP. As is the case for L, a strong deformation of the C14-C15 single bond is deduced for KL. Evidence of a KL → L equilibrium is presented. In N, a 15-HOOP mode similar to that in L is observed, indicating very similar twists of the C14-C15 single bond. This observation excludes major contributions of this deformation to the reduction of the pKa of the Schiff base in L. From the spectral changes, important molecular events are deduced that occur in the transitions to KL, L, and N.
Rare Earth Solid Superacid Catalyzed Friedel–Crafts Acylation of Ferrocene

Abstract The Friedel–Crafts acylation of ferrocene catalyzed by a new type of catalyst of rare-earth solid superacid sulfated zirconia SZR3+ was developed. Comparison of catalytic activities between different solid acid catalysts is presented. The catalyst, sulfated zirconia ytterbium SZNYb3+, showed interesting catalytic properties for preparation of acylferrocenes. Furthermore, the catalyst could be regenerated and reused in succession after simple filtration. GRAPHICAL ABSTRACT
Bonelike Hydroxyapatite Induction by a Gel‐Derived Titania on a Titanium Substrate

Gel-derived titania coating on commercial pure (c.p.) titanium induces hydroxyapatite formation onto its surface from a simulated body fluid (SBF, a metastable calcium phosphate solution). The induced apatite is similar to bone apatite in that it is poorly crystallized, calcium-deficient, and carbonate-containing. Furthermore, the carbonate (CO2–3) groups go into the apatite lattice and lie at the positions of PO3–4 and OH– to replace these ionic groups, resembling the (CO2–3) groups of bone apatite. Therefore, the apatite induced by the gel-derived titania is said to be bonelike. A chemical stimulation, stemming from abundant hydroxyl groups and negative charges at the surface of the titania gel, is believed to be responsible for the bonelike apatite induction. The potential of bone-bonding is predicted for the gel-derived titania, for it is an efficient bonelike apatite inducer in the SBF.
Flexible low-voltage organic thin-film transistors and circuits based on C10-DNTT

Using the recently developed organic semiconductor, 2,9-didecyldinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (C10-DNTT), we have fabricated organic thin-film transistors and ring oscillators on flexible polymeric substrates. By utilizing a gate dielectric with a small thickness (5.3 nm) and a large capacitance (800 nF cm−2), the transistors can be operated with relatively low voltages of about 2 to 3 V. To improve the charge exchange between the organic semiconductor and the gold source and drain contacts, a thin layer of a non-alkylated organic semiconductor (DNTT) sandwiched between two thin layers of a strong organic dopant (NDP-9) was inserted between the C10-DNTT and the gold contacts. The optimized transistors have a field-effect mobility of 4.3 cm2 V−1 s−1, an on/off current ratio of 108, and a subthreshold swing of 68 mV per decade. The ring oscillators have a signal propagation delay of 5 μs per stage at a supply voltage of 3 V, making these the fastest organic circuits at supply voltages below 7 V reported to date.
The Effect of Urinary Retention on the Surgical Outcome of Holmium Laser Enucleation of Prostate in Patients with Lower Urinary Tract Symptom/Benign Prostatic Hyperplasia: A prospective study

Purpose: To evaluate the effect of urinary retention on Holmium laser enucleation of the prostate (HoLEP) in patients with lower urinary tract symptoms. Subjects and Methods: A prospective analysis was performed on patients who underwent HoLEP from January 2010 to December 2016. Perioperative factors including international prostate symptom score, overactive bladder symptom score, prostate-specific antigen, urodynamic study results, uroflowmetry results, transrectal ultrasound prostate volume, operative time, morcellation time, enucleation weight, and complications were evaluated. Postoperative evaluation was performed at 2 weeks, 3 months, and 6 months. Results: A total of 903 patients were identified. Mean age and follow-up were 68.3 years and 6.0 months, respectively. Among the patients, 135 (14.9%) had a history of acute urinary retention (AUR) and 36 patients (3.9%) had chronic urinary retention (CUR). The mean detrusor pressures at maximum flow of NON-UR, AUR, CUR were 64.4, 74.3, and 77.7 cmH 2 O (p<0.001). The mean maximum flow rates (Qmax) were 7.6, 6.6, and 4.8 ml/s (p<0.001), and the mean bladder outlet obstruction indices were 49.5, 61.1, and 69.4 (p<0.001). The mean operation time were 54.0, 68.5, and 68.7 mins (p<0.001), and the mean enucleation weights were 20.7, 35.0, and 34.1 g (p<0.001), respectively. Postoperative Qmax was improved in all three groups. The mean postvoid residual volumes were 55, 75, and 333 ml preoperatively; 20, 29, and 66 ml at 2 weeks; 16, 23, and 45 ml at 3 months; and 15, 22, and 52 ml at 6 months (p<0.001). Conclusion: Baseline history of AUR and CUR did not adversely affect the postoperative outcome of HoLEP nor did these conditions increase postoperative complications
Nanofiltration and ozonation for decolorisation and salt recovery from reactive dyebath

Three commercially available high exhaust dyes were used to prepare dyebaths of different shades and subjected to nanofiltration and ozonation. Colour removal, chemical oxygen demand reduction, permeate flux, ozone consumption and total organic carbon removal were analysed to determine the efficiency of nanofiltration and ozonation. It was found that both nanofiltration and ozonation showed a high degree of (>90%) decolorising efficiency. High total organic carbon removal (80%) could be achieved by nanofiltration while ozonation could achieve only a maximum of 55% total organic carbon removal. The treated dyebath was reused for dyeing the fabric and the fabric quality was compared for the different shades. It was found that the quality of the dyed fabric was good for all shades dyed with nanofiltration permeate. The quality of the dyed fabric was affected for dark shades dyed with the ozone decolorised dyebath.
Desulfurization Of Heavy Crude Oil ByMicrowave Irradiation

Heavy crude oils normally have a high sulfur content and are usually very viscous. To improve the quality of the refinery fractions and subsequent consumers’ products, it is imperative to remove the impurities and contaminants and, where possible, upgrade the heavy crude oil. In this project, the desulphurization process of Arabian heavy sour crude oil was studied by a novel method of microwave irradiation. The heat transfer characteristics of various mineral additives were studied for use as microwave sensitizers. Crude oil samples containing various combinations of hydrogen donor additives, catalysts, and microwave sensitizers were studied. The samples were exposed to different irradiation periods at different power levels in a modified domestic microwave oven. The results indicate that crude oil microwave absorption characteristics can be improved fourfold with charcoal and doubled with polar solvents, but they showed negligible change with serpentine, due to poor hear transfer properties. The sulfur content of the original crude oil was reduced by 2.3% with H2 at 20 atmosphere pressure and 5 minutes irradiation period; and by 33.8% with ethanolamine as the hydrogen donor and 25 minutes irradiation period. For the crude oil fractions, the sulfur reductions were up to 48% and 10% for lighter and heavier fractions respectively. Analysis with GC-FID showed strong evidence of fragmentation and recombination reactions in samples irradiated for 20 and 25 minutes with a temperature of 300°C and above.
Dependence of cocrystal formation and thermodynamic stability on moisture sorption by amorphous polymer

The purpose of this study was to determine the influence of water vapor sorbed by and dissolved in an amorphous polymer on the formation and thermodynamic stability of cocrystals that are incongruently saturating in water. The conversion of crystalline phases of a hydrophobic drug (carbamazepine) and a hydrophilic coformer (nicotinamide) to cocrystal as a function of moisture sorption (43%, 62% and 75% RH) by an amorphous polymer (polyvinylpyrrolidone, PVP), molecular weight (K12 and K90) and fraction of polymer in ternary mixtures (25 and 50 wt%) was investigated. Moisture uptake and crystallization behavior were studied by gravimetric and dynamic vapor sorption, X-ray powder diffraction, FT-IR, Raman microscopy, and polarized optical microscopy. Results indicate that moisture uptake by PVP can generate cocrystals at moisture contents as low as 3.3% in a ternary mixture corresponding to 13.1% moisture sorbed by PVP. Cocrystal formation rate increased with moisture uptake. The same level of moisture sorption by PVP resulted in higher cocrystal formation rates with lower PVP molecular weight and higher PVP fraction in mixture. This behavior is explained by the increased mobility of water and PVP leading to more effective dissolution of components and higher supersaturation with respect to cocrystal. PVP was also found to change the eutectic point associated with the cocrystal/drug hydrate/solution equilibrium such that the ratio of cocrystal to drug solubility decreases with increasing PVP. Thus, PVP increases the thermodynamic stability of this cocrystal relative to drug.
AVALIAÇÃO DA DISPONIBILIDADE DO NITROGÊNIO DO SOLO ESTIMADA POR MÉTODOS QUÍMICOS

In order to evaluate organic N availability to oats and corn, a microplot experiment was carried out using 20 types of soil from Rio Grande do Sul State, Brazil. Microplots consisted of 20 L soil plastic pots with free drainage, maintained in an open area, with supplemental irrigation when necessary. N taken up by oats (Avena strigosa) and three corn (Zea mays) crops grown in successions was evaluated. Soil total-N and organic matter contents were initially determined as well as N extracted by acid 0.05 mol L-1 KMnO4, phosphate-borate buffer and by 2 mol L-1 KCl at 100°C and 95°C temperature for 4 and 16 hours, respectively, on samples taken before each crop. N extracted by 2 mol L-1 KCl at 95°C for 16 hours showed the highest correlation coefficient with total-N taken up by plants from all crops. Liming soil to pH 6.0 increased the correlation coefficients for all the tested methods.
Development of a ‘collect and punch’ cold vapour inductively coupled plasma mass spectrometric method for the direct determination of mercury at nanograms per litre levels

A highly sensitive ‘collect and punch’ CV–ICP-MS method for the direct determination of mercury at ng l–1 levels is described. Mercury, after reduction to elemental form with SnCl2, was collected in a glass chamber prior to injection into the plasma and the time resolved acquisition mode was used for signal measurement. This arrangement provided a 10–15-fold enhancement of sensitivity compared with continuous vapour injection. The detection limit (3s) of the method was close to 6 ng l–1. Linear calibration was obtained over three orders of magnitude of concentration. The method was validated through the analysis of NIST SRM 1566a Oyster Tissue. Mercury at the 50 ng l–1 level in aqueous solutions can be determined with a precision of approximately 2%. This method is much simpler than the amalgamation approaches for the determination of mercury at these levels.
Direct injection on capillary columns for gas chromatography

Discrimination may occur when injecting samples onto gas chromatography capillary columns, whereby peak areas for higher boiling point compounds are smaller than they should be compared to lower boiling compounds. This problem is most important in quantitative work on solutes having a wide range of volatility. An all-glass inlet system was used. Injections were made with a 10-μl syringe onto a column without and injection point heater and with the column oven about 20°C below the boiling point of the solvent used for the solutes. Discrimination did not occur in a range of C12 to C36 n-alkanes.
Phytochemical and in vitro antioxidant properties of the methanolic extract of fruits of Blighia sapida, Vitellaria paradoxa and Vitex doniana

The Methanolic extract of fruits of Blighia sapida, Vitex doniana and Vitellaria paradoxa were screened for their phytochemical constituents and in vitro antioxidant properties using standard procedures. Results revealed the presence of alkaloids, tannins, saponins, flavoniods and phenols in all the fruits studied. Quantitative phytochemical determination of the fruits showed that tannin content of the extract ranged between 1.04 ± 0.05 mg/g and 1.44 ± 0.05 mg/g, saponins between 2.3 ± 0.05 mg/g and 7 ± 0.04 mg/g, total phenols between 55.6 ± 0.05-96.4 mg/g, and total flavonoid content between 20.8 ± 0.05 mg/g and 72.8 mg/g. All the fruits studied showed antioxidant activity in a dose dependent manner. Blighia sapida extract showed the highest 1,1-diphenyl-2-picrylhydrazyl (DPHH) free radical scavenging activity (78 ± 0.01%) and reductive potential compared to other extracts. Vitellaria paradoxia showed the highest capacity to inhibit lipid peroxidation (72%) than other fruit extracts while Vitex doniana had the lowest effect in inhibition of lipid peroxidation (60.7 ± 0.05%). This study showed that methanolic extracts of fruits of Blighia sapida, Vitellaria paradoxa and Vitex doniana could be a source of antioxidants.
Local Peer-to-Peer Energy Transaction Framework Based on Time of Using Pricing Scheme

–The integration of Renewable Energy Sources (RESs) and Plug-in Electric Vehicles (PEVs) into existing Low Voltage (LV) distribution networks may cause bi-directional power flow, thermal, voltage and other technical issues. In this paper, real-time intelligent PEV charging management and distributed Battery Energy Storage (BES) Systems are implemented to mitigate these technical impacts on the distribution grids. Based on the concept of future Smart Grid, a novel local Peer-to-Peer (P2P) energy transaction framework based on Time of Using (ToU) pricing scheme is proposed to make profits for domestic customers by utilising the available BES and RESs' generation capacity. This P2P real-time energy transaction framework revolutes the traditional electricity market, providing a platform for Microgrid operation in islanding mode during utility grid disturbance.
Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins

Mixed quantum mechanics and molecular mechanics (QM/MM) techniques, wherein the active site is treated with a robust ab initio quantum mechanics methodology and the remainder of the protein is modeled at the molecular mechanics level, offer a valuable tool for looking inside enzymes. We present here a short summary of recent QM/MM applications. We discuss the capabilities of this technology focusing in the main three steps when modeling enzymes: building a model, conformational sampling, and mapping the chemical process. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 315‐322 DOI: 10.1002/wcms.27