Miracle-dz/UniFAR-FTUs huggingface dataset:
Cation exchange, dehydration, and calcination in clinoptilolite: In situ X-ray diffraction and computer modeling

Clinoptilolite is a natural microporous material possessing a versatile range of cation exchange properties that are exploited in many industrial processes. The dehydration and cation mobility of three prototype forms, Cs-, K-, and Na-clinoptilolite, have been studied using in situ synchrotron energy dispersive and microcrystal diffraction with a novel hybrid simulation technique. This exposes the different responses of the framework, cation, and water components to dehydration processes. The responses are illustrated for the Cs and Na forms using structural snapshots and statistically averaged parameters. The "heat collapse" framework transformation has been identified with the pure Na form by both the in situ diffraction data and the computer modeling.
Probing reoxidation sites by in situ Raman spectroscopy: differences between reduced CeO2 and Pt/CeO2

Raman spectroscopy is a powerful technique for detecting peroxo (O2)2– and superoxo (O2)– species adsorbed on defect sites of ceria. These sites are probed by reducing CeO2 at high temperature and then chemisorbing oxygen species at low temperature. In the present study, it is shown for the first time that such Raman characterization has to be achieved at very low laser power to avoid formation of oxygen species by photolysis and analyze only the chemisorbed species. Respecting this requirement, the (O2)2– and (O2)– species formed on 0.7% Pt/CeO2 compound, and the CeO2 support used to prepare it were compared after reduction for various times and at various temperatures. Superoxo species were more stabilized on reduced 0.7% Pt/CeO2 after short reduction at 773 K than on reduced CeO2. Additionally, the distributions of peroxo species adsorbed on defect sites of Pt/CeO2 and CeO2 were significantly different after long reduction at 773 K in spite of similar amounts. Indeed, less stable species were formed during the reduction of 0.7% Pt/CeO2. These two features revealed that new sites were created during the preparation and reduction of Pt/CeO2 compared to its bare support. Copyright © 2012 John Wiley & Sons, Ltd.
Spectral remote sensing of the dynamic temperature distribution in glass

Dynamic temperature distributions in 3.71, 6.76, and 11.68 mm thick float glass test plates were experimentally determined using both the spectral remote sensing method and thermocouples fused in the plates. The measurements were made while the test plates cooled, from an initial temperature of approximately 550°C, by radiation and natural convection in the laboratory ambient. Temperatures determined using the spectral remote sensing method are compared with those from the thermocouples fused in the glass and with theoretical predictions to demonstrate the accuracy and limitations of the spectral method. The agreement between this method, thermocouple measurements, and theoretical predictions show the spectral method can be used to measure the temperature to within approximately ± 0.5 % at the front surface, ± 1 % at the center plane, and ± 5 % at the rear surface of a 6.76 mm thick float glass plate. The accuracy of the reconstructed temperature distribution is a function of plate thickness and is limited by uncertainties in both the spectral absorption coefficient of the glass and by the accuracy with which the emerging spectral radiance can be measured
Short-Term Firm-Level Energy-Consumption Forecasting for Energy-Intensive Manufacturing: A Comparison of Machine Learning and Deep Learning Models

To minimise environmental impact, to avoid regulatory penalties, and to improve competitiveness, energy-intensive manufacturing firms require accurate forecasts of their energy consumption so that precautionary and mitigation measures can be taken. Deep learning is widely touted as a superior analytical technique to traditional artificial neural networks, machine learning, and other classical time-series models due to its high dimensionality and problem-solving capabilities. Despite this, research on its application in demand-side energy forecasting is limited. We compare two benchmarks (Autoregressive Integrated Moving Average (ARIMA) and an existing manual technique used at the case site) against three deep-learning models (simple Recurrent Neural Networks (RNN), Long Short-Term Memory (LSTM), and Gated Recurrent Unit (GRU)) and two machine-learning models (Support Vector Regression (SVR) and Random Forest) for short-term load forecasting (STLF) using data from a Brazilian thermoplastic resin manufacturing plant. We use the grid search method to identify the best configurations for each model and then use Diebold–Mariano testing to confirm the results. The results suggests that the legacy approach used at the case site is the worst performing and that the GRU model outperformed all other models tested.
Evidence for One-Dimensional Charge Transport in La2−x−yNdySrxCuO4

Doping dependences of the resistivity and the Hall coefficient are presented for neodymium-doped lanthanum strontium cuprate (La1.4−xNd0.6SrxCuO4) in the static spin-charge stripe ordered phase. For doping concentration x ≤ 1/8, a rapid decrease in the magnitude of the Hall coefficient at low temperatures provides evidence for one-dimensional charge transport, whereas for x > 1/8, the Hall coefficient remains relatively large in the ordered phase. The results indicate a crossover from one- to two-dimensional charge transport taking place at x = 1/8.
Nucleation and Polymorphism of Calcium Carbonate by a Vapor Diffusion Sitting Drop Crystallization Technique

The nucleation and polymorphism of calcium carbonate have been studied using a microdevice named the crystallization mushroom. This setup allows carrying out precipitation experiments reproducibly by the vapor diffusion sitting drop technique. Within the range of concentrations investigated (from 10 to 500 mmol/L CaCl2 and from 1 to 25 mmol/L NH4HCO3), the dominant polymorph to appear first in the drops was calcite, or mixtures of calcite and vaterite followed by aragonite. Additionally, amorphous calcium carbonate (ACC) was not observed. The order of appearance of the polymorphs in the droplets is explained by intrinsic features of the crystallization mushroom, that is, the slow increase in the ionic activity product caused by slow diffusion of NH3 and CO2 gases, which favors the least soluble phase calcite to crystallize before other more soluble polymorphs. The appearance of calcite as the first nucleating dominant polymorph in the drops allowed us to calculate its surface free energy from induction ti.
MORPHOMETRIC STUDY OF CALCANEOFIBULAR LIGAMENT OF ANKLE

The ligaments of the ankle joint are medial and lateral collateral ligaments. Medial deltoid ligament has superficial and deep components. Lateral collateral ligament has Anterior Talofibular (ATFL), Calcaneofibular (CFL) and Posterior Talofibular ligaments (PTFL) as three discrete parts. Ankle sprains are most common in athletes and in other sports like basketball, soccer, football and volleyball. Lateral ankle sprains account for about 85% of all ankle sprains; with anterior talofibular ligament being the most frequently injured. A total rupture involves the calcaneofibular ligament and the posterior talofibular ligaments as well. An eversion injury will cause damage to the deltoid ligaments. Morphometry and variations of ligament of ankle has not been well documented in literature. Hence this study has been taken up. Study was done by dissection on 60 cadaveric lower limbs, irrespective of sex from the Department of Anatomy, Kempegowda Institute of Medical Sciences, Bangalore. The mean values of length, width, and thickness of CFL was found to be 27.00mm, 5.45 mm, 1.64mm respectively. The detailed anatomical knowledge of these ligaments, variations and their relations with osseous structures may provide a foundation for understanding the basic mechanism of injury, diagnosis and reconstructive procedures.
Rhodium Dispersion in a Rh/Ce0.68Zr0.32O2 Catalyst Investigated by HRTEM and H2 Chemisorption

The effect of reduction temperature on the hydrogen adsorption and Rh dispersion in a Rh/Ce0.68Zr0. 32O2 catalyst with texturally stable Ce0.68Zr0. 32O2 support was investigated. Rh dispersion data were also obtained from Rh particle size analyses made using high-resolution transmission electron microscopy (HRTEM) images. Comparison of the dispersion values obtained by using the two techniques showed that H2 adsorption at −80 °C is a suitable tool for the estimation of Rh dispersion at reduction temperature, Tred, ≤500 °C. For Tred > 500 °C, a partial suppression of H2 chemisorption was observed. However, after a mild reoxidation and low temperature reduction, the H2 adsorption capacity of these samples was regenerated and good agreement with the HRTEM data was again obtained.
Encapsulation of functional cells by sol–gel silica: actual progress and perspectives for cell therapy

The conjugation of inorganic materials with biological systems has attracted research interest, as a consequence of the availability of the sol–gel process, operating under experimental conditions compatible with biomolecules and whole cells. In Section 2, the merits and limitations of alkoxide-based sol–gel silica as an immobilization material are presented and discussed with particular attention to the confinement of living cells and cell clusters. Biosil technology is based on the encapsulation of whole cells by a sol–gel silica layer deposited on the cell surface using silica precursors in the gas phase. It is presented in Section 3, which describes some important Biosil features such as mechanical stability, versatility for porosity control with the aim of immunological protection, and maintenance of cell viability with free expression of cell functions. Some recent unpublished results are presented to substantiate the properties of Biosil materials for encapsulation of functional animal cells. Extension of the Biosil process to alginate microencapsulation is then presented in Section 4, with emphasis on biocompatibility within the perspective of cell grafts and therapy. Section 5 covers some clinical transplantations concerning grafts with allogenic pancreatic islets and adenovirus infected cells. The conclusions (Section 6) present some potential guidelines for future trends, specifically for whole cell immobilization by silica and, more in general, for advanced biomaterials.
Surface Phases of TiO2 Nanoparticles Studied by UV Raman Spectroscopy and FT-IR Spectroscopy

Surface phases of TiO2 nanoparticles (30 ∼ 200 nm) were studied by UV Raman spectroscopy and FT-IR spectroscopy with CO and CO2 as probe molecules. UV Raman spectroscopy can differentiate the surface phase structure of TiO2 calcined at different temperatures. IR spectra of adsorbed CO and CO2 on TiO2 calcined at different temperatures are in good agreement with the results from UV Raman spectra. IR results evidently confirm that UV Raman spectroscopy is a surface-sensitive technique for TiO2. Both UV Raman and IR spectra indicate that the crystalline phase of TiO2 in the surface region is usually different from that in the bulk which is characterized by XRD. CO is weakly adsorbed on Ti4+ ions of anatase phase but is hardly adsorbed on those of rutile phase at room temperature. Adsorbed CO2 on anatase phase produces mainly bidentate carbonate, while on rutile phase produces mainly bicarbonate species. These results suggest that the surface Lewis acidity of anatase phase is stronger than that of rutile phas.
Free radicals formed by addition of antimalaric artemisinin (Qinghaosu, QHS) to human serum: an ESR-spin trapping investigation

The antimalaric drug artemisinin (QHS) is believed to operate through a mechanism initiated with the cleavage of its endoperoxidic bond induced by transition metal ions. An ESR investigation of the reaction of QHS with human serum in the presence of two spin trapping agents has led to the detection of spin adducts of carbon-centred radicals. Experiments carried out replacing the human serum with iron(II) salts led to the observation of the same spin adducts, thus supporting previous suggestions that alsoin vivo the drug operatesvia a radical-based mechanism. UV irradiation of QHS also led to the trapping of transient free radicals.
Photosynthesis: How and Why?

The total solar energy absorbed by Earth is approximately 3,850,000 exajoules per year. This was more energy in one hour than the world used in one year! Nature uses very wonderful and interesting strategies to capture the energy in an interesting process: Photosynthesis. To know more about photosynthesis, the first we should know about phototrophy. Phototrophy is the process by which organisms trap photons and store energy as chemical energy in the form of adenosine triphosphate (ATP). ATP transports chemical energy within cells for metabolism. There are three major types of phototrophy: Oxygenic and Anoxygenic photosynthesis, and Rhodopsin-based phototrophy. Photosynthesis is a chemical process that converts carbon dioxide into different organic compounds using solar energy. Oxygenic and anoxygenic photosynthesis undergo different reactions in the presence and absence of light (called light and dark reactions, respectively). In anoxygenic photosynthesis, light energy is captured and stored as ATP, without the production of oxygen. This means water is not used as primary electron donor. Phototrophic green bacteria, phototrophic purple bacteria, and heliobacteria are three groups of bacteria that use anoxygenic photosynthesis. Anoxygenic phototrophs have photosynthetic pigments called bacteriochlorophylls. Bacteriochlorophyll a and b have maxima wavelength absorption at 775 nm and 790 nm, respectively in ether. Unlike oxygenic phototrophs, anoxygenic photosynthesis only functions using a single photosystem. This restricts them to cyclic electron flow only, and they are therefore unable to produce O2 from the oxidization of H2O. In plants, algae and cyanobacteria, the photosynthetic processes results not only in the fixation of carbon dioxide (CO2) from the atmosphere but also release of molecular oxygen to the atmosphere. This process is known as oxygenic photosynthesis. Photosynthesis captures approximately 3,000 EJ per year in biomass and produces more than 100 billion tons of dry biomass annually (Barber, 2009). Photosynthesis is also necessary for maintaining the normal level of oxygen in the atmosphere. It is believed that the first photosynthetic organisms evolved about 3,500 million years ago. In that condition, the atmosphere had much more carbon dioxide and organisms used hydrogen or hydrogen sulfide as sources of electron (Olson, 2006). Around 3,000 million years ago, Cyanobacteria appeared later and changed the Earth when they began to oxygenate the atmosphere, beginning about 2,400 million years ago. This new atmosphere was a revolution for complex life. The chloroplasts in modern plants are the descendants of
Highly n‐type doped InGaN films for efficient direct solar hydrogen generation

We report on the metal organic vapour phase epitaxy (MOVPE) and characterization of n-type InGaN films for application in direct solar water splitting. The 40 nm thick films exhibit an In fraction of 15% and show good structural quality and a surface root mean square (RMS) roughness of only 0.7 nm. An electron concentration of 9 × 1018 cm-3 at a mobility of 185 cm2/Vs is assessed. The emission peak in photoluminescence (PL) spectra taken at room temperature (RT) is at 2.8 eV, which is consistent to transmission data and the expected bandgap value for this composition. Illumination of the InGaN electrode with a Xe lamp in a 1 M NaOH electrolyte solution at zero external voltage induces a photocurrent (PC) of 0.13 mA/cm2 with a pronounced overshoot in the first few seconds, which we explain by the discharging of a Helmholtz bilayer capacitor. The PC linearly increases with applied voltage while the estimated total conversion efficiency peaks at 0.6 V. Although hydrogen bubbles visibly evolve from the Pt counter electrode, total conversion efficiencies are limited to 0.05%, which is ascribed to incomplete utilization of the optical excitation spectrum and low thickness of both the InGaN film and the space charge region at the semiconductor surface. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Chemical and Physical Analyses of Selected Cement Samples in Nigerian Market

The chemical and physical analysis of Diamond, Pure Chem, Dangote and Elephant cements in Nigerian market have been carried out by analysis of metal oxides (A1 2 O 3 , SiO 2 , CaO, etc.), physical characteristics of the samples (setting time, loss on ignition, insoluble residue, specific surface area, etc.) and important factors for predicting effectiveness of the cement samples.The mean value of CaO, SiO 2 , K 2 O, and A1 2 O 3 were 61.45 ± 0.22 and 5.57 ± 0.38 with percentage coefficient of variance as 2.15, 0.92, 53.66 and 6.82, respectively. Dangote had the least CaO (59.60%), insoluble residue (4.70) and setting time (195 sec) while pure chem had the highest specific surface area of 412 m 2 /kg with Diamond having the least percentage loss on ignition of 5.50. The mean values for time saturation factor, silica ratio, free lime and alumina ratio were 90.10 ± 3.02, 2.23 ± 0.10, 169.00 ± 0.13 and ± 0.79 respectively. The coefficient of variation suggests that there were no significant differences between all these factors except free lime. Pure chem has a free lime value of 2.28 which is highly significance compared with others. An empirical equation has been suggested to predict the variation of the compressive strength against time, which agrees very well with the experimental results. Key words: Cement, Diamond, Dangote, Metal oxide, Pure Chem and Quality paramaters. doi: 10.3329/bjsir.v44i1. 2712 Bangladesh J. Sci. Ind. Res. 44(1) , 41-50, 2009
Structure–activity relationships of pyrithiones – IPC-81 toxicity tests with the antifouling biocide zinc pyrithione and structural analogs

Zinc pyrithione (1-hydroxypyridine-2-thione, zinc complex; ZnPT2) is currently viewed as the top prospect for replacing tributyltin antifoulants in ship paints. Thus, the risk assessment of a high scale release of ZnPT2 to the natural environment is of increasing importance. The knowledge of the molecular mechanisms related to biological effects of ZnPT2 and its transformation products is crucial for this assessment and thus for the decision whether pyrithiones are sound or “green” alternatives to organotin antifoulants. A multitude of biological effects of pyrithiones is already known while the underlying molecular mechanisms of action remain obscure. This study presents toxicological data of zinc pyrithione and several structural analogs in rat leukemic cells (IPC-81). The N-hydroxythioamide functional group proved to play a significant role in the molecular mechanisms related to the biological action. Structural analogs, which are deprived of one or more molecular interaction or chemical reaction potentials given by this group (namely pyridine, pyridine 1-oxide and pyridine 2-thione, bis(2-pyridinyl)disulfide, and three methylated metabolites), exhibit far less toxic potential in IPC-81 cells than pyrithiones (i.e., 2-pyridinethione-1-oxides). In particular the trans-metallization products of ZnPT2, iron (FePT3) and copper (CuPT2) pyrithione, and the oxidation product bis(2-pyridinyl)disulfide 1,1′-dioxide (pyrithione disulfide, (PT2)) have been proven to be as toxic as ZnPT2 and tributyltin chloride in IPC-81 cells. CuPT2, FePT3 and (PT)2 need to be considered as environmental transformations products of ZnPT2.
Analysis of Glimepiride in Human Blood and Urine by Thin Layer Chromatography and UV Spectrophotometry

Objective : An increasing numbers of cases of poisonings by glimepiride, either attempted suicide or accidental, combined with the absence of reliable methods for the detection and quantitation of glimepiride in biological matrices is the basis for the need for the development of new analytical techniques for forensic analysis. Materials and Methods : Analyses were performed using drug- free biological fluids (whole blood and urine). Specimens were spiked with chromatographically pure glimepiride. After hydrolysis with diluted hydrochloric acid at 50-60 °C for 15-20 min and a double extraction into chloroform, glimepiride was identified by thin-layer chromatography. Standard solution of glimepiride (1 mg/mL) and Sorbfil chromatographic plates were used for thin-layer chromatography. The thin-layer chromatography studies showed that the best mobile phase was chloroform:acetone (9:1), Rf value of glimepiride in five examinations was 0.37±0.02. Visualization of glimepiride was achieved byspraying with Dragendorff’s, Bushard’s, or diphenylcarbazone-chloroform solution followed by mercuric sulphate. The limit of detection of pure glimepiride by thin-layer chromatography was 0.5 p/mL, 1.5 p g/mL in whole blood and 1.0 p g/mL in urine. For spectrophotometric determinations of glimepiride, a UV/VIS spectrophotometer with 1 cm matches quartz cell was used. Standard solutions of glimepiride in ethanol were prepared at concentrations of 1-50 p g/mL and scanned in full-scan mode between 200-400 nm. Results and Conclusion : The wavelength maxima for glimepiride was found to be 227 nm with molar absorptivity of 3.2685x10 4 l/mol/cm. Beer’s law was obeyed in the concentration range of 2-40 p g/mL. The limit of detection and limit of quantification were found to be 0.97 p g/mL and 2.70 p g/mL, respectively. The results have been successfully applied in blood of patients after oral administration and on postmortem blood in an overdose death. Keywords : Glimepiride, Thin-layer chromatography, Spectrophotometry.
Study of the high throughput flexographic process for silicon solar cell metallisation

A commercially available silver paste was modified to match the flexographic process requirements. Rotational and oscillatory rheological tests were carried out to assess the printability and spreading behaviour of the resulting inks. Then, a multifactorial approach was used on a laboratory‐scale printing press to adapt the flexographic process for the front side metallisation of Cz‐Si solar cells, especially for the seed layer deposit of two layer contacts. To quickly identify the significant process parameters, a fractional design of experiment based on a screening approach at two levels was performed. Afterwards, two full factorial designs of experiments were implemented. While the first one allows a better understanding of the effect of the main factors and interactions, the second allows a fine tuning and a confirmation of the first results. Additionally, this methodology allows corroborating the influence of the ink rheological properties on the printing results. Following the process study and optimisation, a seed layer with an average width of 25 µm was printed at a high 0.3 m/s throughput. Additional results suggest that the line width and the throughput can be further improved, which underlines the potential of flexography for photovoltaic applications. Finally, the light‐induced process was used to thicken the seed layer after a standard firing‐through step, leading to an encouraging 17.9% efficiency on Cz‐Si solar cells. Copyright © 2015 John Wiley & Sons, Ltd.
Rotationally resolved A2Πu←X 2Πg electronic transition of NC6N+

The rotationally resolved A2Πu←X2Πg electronic origin band spectrum of dicyanodiacetylene cation, NC6N+, has been recorded in the gas phase using frequency-production double modulation spectroscopy in a liquid nitrogen cooled hollow cathode discharge and cavity ring down spectroscopy in a supersonic plasma. The analysis of the complementary results provides accurate molecular parameters for the two spin-orbit components in both electronic states.