Miracle-dz/UniFAR-FTUs huggingface dataset:
Location and quantification of hydroxyl in wadsleyite: New insights

Abstract Anhydrous and hydrous wadsleyite were synthesized at 13.3-13.5 GPa and 1150-1200 °C in a multianvil press and investigated by Fourier transform infrared (FTIR) spectroscopy, single-crystal X-ray refinement (SC-XRD), and electron microprobe analyses (EMPA). The FTIR spectra agree with previous data, i.e., the spectra are dominated by a broad band around 3380 cm-1, resolvable in three bands 3326 (ν2), 3382 (ν3), and 3546 (ν4) cm-1 besides some weaker OH-bands around 3600 cm-1. We confirm that wadsleyite incorporates water in the wt% range and that the concentration strongly increases with decreasing temperature when using secondary ion mass spectrometry (SIMS) and Raman spectroscopy. The quantifications combined with FTIR spectra led us to develop the first IR calibration for water in wadsleyite, i.e., calculating an εi,tot of 73 000 ± 7000 (L mol-1H₂O cm-2). A SC-XRD determination of hydrous wadsleyite FD0718, bearing 8000 ± 1000 wt ppm H2O, certifies the presence of Mg vacancies at the M3 sites as previously suggested. Furthermore, we found maxima in the electron density map close to the O atoms O1 and O3 of an M3 octahedron assuming the anhydrous structure. Based on our new data we suggest that the main protonation in wadsleyite occurs along the O1···O4 (3.1 Å) and O3···O4 (3.05 Å) edges of a vacant M3 octahedron. H-incorporation seems to be random leading to protonation of either two O1, two O3, or one O1 and one O3 of the vacant M3 octahedra. With this assignment, the observed ambient and high-pressure IR pattern can now be explained.
Transport and relaxation properties of dimethyl sulfoxide-water mixtures at high pressure

The pressure dependence of the deuterium T/sub 1/ in Me/sub 2/SO-D/sub 2/O mixtures and the proton T/sub 1/ and H/sub 2/O self-diffusion coefficients in Me/sub 2/SO-d/sub 6/-H/sub 2/O mixtures has been measured at 25/sup 0/C. The observations of increased motional freedom of H/sub 2/O with the initial application of pressure in mixtures up to 30 wt % Me/sub 2/SO (chi/sub Me/sub 2/SO/ = 0.1) indicates that small amounts of Me/sub 2/SO do not perturb in a major way the overall hydrogen-bond network in H/sub 2/O. The Debye equation describes well the reorientation of water molecules at 1 bar, but it fails at high pressure due to changes in the coupling between rotational and translational motions. The decreased pressure dependence of the rotational-translational coupling in solutions for chi/sub Me/sub 2/SO/ less than or equal to 0.2, as compared to pure water indicates that Me/sub 2/SO enhances the water structure at low Me/sub 2/SO concentration. The pressure dependence of the intramolecular and intermolecular proton dipolar relaxation rates of H/sub 2/O in Me/sub 2/SO-d/sub 6/-H/sub 2/O is also reported. 49 references, 6 figures, 2 tables.
Rapid Assessment and Prediction of Wheat and Gluten Baking Quality With the 2-g Direct Drive Mixograph Using Multivariate Statistical Analysis

ABSTRACT A computerized 2-g direct drive mixograph was used to study the mixing characteristics of flours milled from a range of breadmaking cultivars obtained from five separate locations around the UK, providing 54 flour samples. Fifteen parameters were extracted from each mixograph trace using the Mixsmart software program and correlated with baking volume using partial least squares multiple regression statistical analysis to give a prediction of baking volume. Location had a considerable influence on the prediction of baking volume. Excellent predictions of baking volume were obtained from flours from individual locations (R2 = 0.805–0.995), but predictions based on all cultivars without discriminating locations were poor. When mixograph and baking volume data for each cultivar were averaged over all five locations, a very high correlation was obtained (R2 = 0.999). Preparation of flour samples using rapid, small-scale milling procedures (Brabender Quadrumat Jr. mill and Perten 3100 hammer mill) did .
Effect of different levels of farmyard manure and nitrogen on the yield and nitrogen uptake by stevia (Stevia rebaudiana Bertoni)

Two independent field experiments were conducted at Punjab Agricultural University, Ludhiana, Punjab, India in 2006 and 2007 in a loamy sand soil normal in soil reaction and electrical conductivity, low in organic carbon and available nitrogen, medium in phosphorus and potassium status in a complete randomized design with four replications to study the effect of different levels of farmyard manure (FYM) and nitrogen on the yield and nitrogen uptake of Stevia rebaudiana Bertoni. Four levels of farmyard manure (0, 15, 30 and 45 t/ha) and four levels of nitrogen (0, 20, 40 and 60 kg/ha) were tested. Biomass yield (kg leaves/ha) and several other yield parameters (dry leaf yield, number of leaves per plant, leaf area index and dry matter accumulation per plant) were highest in plants grown at the highest level of farmyard manure (45 t FYM ha-1). Maximum nitrogen uptake was also recorded under 45 t FYM ha-1 in both experiments. Plants grown at 40 and 60 kg N ha-1produced significantly higher number of branches, number of leaves per plant, and showed higher leaf area index and nitrogen uptake compared to lower nitrogen levels. Dry leaf yield and dry matter accumulation per plant was highest at 60 kg N ha-1. Key words: Stevia, farmyard manure, nitrogen, yield, nitrogen uptake.
Liquefaction of Lignocellulose: Process Parameter Study To Minimize Heavy Ends

Lignocellulosic feedstock can be converted to bio-oil by direct liquefaction in a phenolic solvent such as guaiacol with an oil yield of >90 C% at 300–350 °C without the assistance of catalyst or reactive atmosphere. Despite good initial performance, the liquefaction was rapidly hindered by the formation of heavy components (molecular weight > 1000 Da), which increased the viscosity of the bio-oil upon recycling the bio-oil or a fraction of it as a liquefaction solvent. This paper explores the possibility to minimize the production of this undesirably heavy fraction by optimizing the process parameters such as temperature, heating rate, reaction time, and concentration of water. This study allowed us to find a compromise between maximizing the bio-oil yield and minimizing its heavy fraction. It also provides insight onto the reaction network of the liquefaction reaction, showing for instance that all product fractions, including the heaviest products and the char, are mainly direct liquefaction products r.
Humidity influence on gas‐particle phase partitioning of α‐pinene + O3 secondary organic aerosol

Water vapor uptake to particles could potentially affect organic‐aerosol mass in three ways: first, water in the organic phase could reduce organic (equilibrium) partial pressures according to Raoult's law; second, an aqueous phase could attract water soluble organics according to Henry's law; finally, deliquescence of inorganic particle cores could mix the organic and inorganic particle phases, significantly diluting the organics and again reducing organic partial pressures according to Raoult's law. We present experiments using initially dry α‐pinene + ozone secondary organic aerosol (SOA) on ammonium sulfate (AS) seeds at atmospheric concentrations in a smog chamber. After SOA formation, the chamber relative humidity is increased steadily by addition of steam to near 100%. Little subsequent SOA mass growth is observed, suggesting that none of these potential effects play a strong role in this system.
Electrochemical Behavior of Polyterthiophene-Coated Types 304 and 316 Stainless Steels and Its Corrosion Performance

Abstract Polyterthiophene (P3T) film was synthesized on Types 304 (UNS S30400) and 316 (UNS S31600) stainless steel (SS) electrodes from an acetonitrile (ACN) solution containing 10−2 M terthiophene (3T) and 10−1 M lithium perchlorate (LiClO4), by cycling voltammetry between 0 and 1.20 V, with a scan rate of 25 mV/s. The electrochemical behavior of the SS samples with and without polymer films were studied in 0.5 M sulfuric acid (H2SO4) and 3% sodium chloride (NaCl) solutions, using cyclic voltammetry, electrochemical impedance spectroscopy (EIS), and open-circuit potential measurements. It was shown that homogeneous and adherent P3T films deposited on the electrode surface reduce the corrosion rate of SS, but it does not protect the metal completely against corrosion. The obtained results were promising for using the conducting polymers in corrosion protection.
In Vitro Degradation of Gelatin/carboxymethylcellulose Scaffolds for Skin Tissue Regeneration

The field of tissue engineering has grown in response to many medical needs for tissue replacement. For the skin replacement, there have to develop the different types of tissue engineered skin substitutes. The artificial scaffold have to be a biodegradable material with appropriate degradation rate for skin regeneration. In this study, gelatin blended with carboxymethylcellulose (CMC) scaffold was fabricated via freeze drying method. The various gelatin and CMC ratios were 100/0, 90/10, 80/20, 70/30 and 60/40, respectively. In vitro degradation of the scaffold was done by degradation in lysozyme in PBS buffer within desired time. The swelling ratio of the scaffolds was done by immersing in PBS buffer for 2 h at 37oC. The results revealed that the gelatin/CMC (80:20) scaffold showed the highest value of swelling ratio and have an appropriate degradation rate with completely degraded after 36 h.
Synthesis and characterization of poly(ethylene glycol) derivatives

Five general routes for the preparation of polyoxyethylene [generally referred to as poly(ethylene glycol) or PEG] derivatives are described. These routes are (1) nucleophilic displacements with the alkoxide of PEG, (2) nucleophilic displacement on PEG–tosylate, –mesylate, or –bromide, (3) reductive amination of PEG–aldehyde, (4) reductive amination of PEG–amine, and (5) nucleophilic displacements on the s-triazine derivatives prepared from s-triazine trichloride (cyanuric chloride) and PEG. Eighteen derivatives are prepared and potential applications to catalysis, cell purifications, and other areas are discussed briefly.
The Importance of Sludge Microorganisms in Nitrogen Transformations in Podzolic Soil Amended with Sewage Sludge

The Importance of Sludge Microorganisms in Nitrogen Transformations in Podzolic Soil Amended with Sewage Sludge The laboratory experiment was set up on a podzolic soil in two variants. In one of them non-sterile sewage sludge was introduced into the soil, and in the second - the same sludge but subjected previously to the process of sterilisation. In both variants the same doses of the sludge were applied: 30 (1%), 75 (2.5%), 150 (5%), 300 (10%) and 600 Mg·ha-1 (20%). Then, after 0.5, 1, 2, 3, 4 and 5 months, the soil of both experimental variants was analysed for the numbers of bacteria and fungi decomposing proteins, the rate of the process of ammonification, the rate of the process of nitrification, and for proteolytic activity. The results obtained revealed a stimulating effect of the sludge, both sterile and non-sterile, on the numbers of the microbial groups under study and on the rate of nitrification and protease activity. Only the process of ammonification was subject to inhibition. The observed effects of the sludge were the most pronounced in the case of the higher sludge doses. Significantly greater numbers of protein-decomposing fungi and higher activity of almost all (except for ammonifcation) analysed biochemical parameters in the soil with non-sterile sludge compared to that with sterile sludge indicate an effect of microorganisms from the sludge on the microbiological transformations of nitrogen in soil amended with sewage sludge. Znaczenie Mikroorganizmów Osadowych w Przemianach Azotu w Glebie Bielicowej Wzbogaconej Osadem Ściekowym Doświadczenie laboratoryjne założono na glebie bielicowej w dwóch wariantach. W jednym z nich do ww. gleby wprowadzono niesterylny osad ściekowy, a w drugim ten sam osad, ale poddany uprzednio procesowi sterylizacji. W obu wariantach wprowadzono identyczne dawki osadu: 30 (1%), 75 (2,5%), 150 (5%), 300 (10%) i 600 Mg·ha-1 (20%). Następnie po upływie 0,5, 1, 2, 3, 4 i 5 miesięcy w glebie obu wariantów analizowano: liczebność bakterii i grzybów rozkładających białko, nasilenie procesu amonifikacji, nasilenie procesu nitryfikacji oraz aktywność proteolityczną. Uzyskane wyniki wykazały stymulujący wpływ zarówno niesterylnego, jak i sterylnego osadu na liczebność badanych grup drobnoustrojów oraz nasilenie nitryfikacji i aktywność proteazy. Jedynie proces amonifikacji podlegał hamowaniu. Odnotowane oddziaływanie najwyraźniej zaznaczyło się w przypadku większych dawek osadów. Istotnie wyższa liczebność grzybów rozkładających białko oraz aktywność prawie wszystkich (wyj. amonifikacja) analizowanych parametrów biochemicznych w glebie z osadem niesterylnym niż sterylnym wskazuje na udział mikroorganizmów pochodzenia osadowego w kształtowaniu mikrobiologicznych przemian azotu w glebie wzbogaconej osadem.
AN AUTOMATED SAMPLING SYSTEM FOR MEASURING SOIL pH

Within the scope of precision farming there is a need for improved methods of assessing and managing soil variability. The site-specific management of soil pH is one application that has potential benefits for crop production. However, current grid sampling and mapping techniques to estimate lime requirement may not be adequate. For this reason, an automated soil sampling system for measuring soil pH on-the-go has been created. The system includes a computer-operated soil sampling mechanism mounted in a shank, a global positioning unit, and a pH meter with a flat surface electrode. The system measures soil pH directly on a sample. The automated soil sampling system can determine pH while taking soil samples at a selected depth (0-20 cm) every 8 s. A simple linear regression was used to calibrate the electrode mV output against soil pH obtained via a standard laboratory method. Field testing yielded an r2of 0.83 and a standard error of prediction of 0.45 pH.
Fuel jet mixing enhanced by intermittent injection

The paper considers the effects of intermittent injection of a fuel spray on the initial break-up and mixing of the fuel with the surrounding "ambient" fluid. The two fluids may have the same phase or different phases. The aim of the analysis is to describe the physical process and indicate the mechanisms that control the mixing under different flow conditions (time-dependent injection and its frequency relative to the time scales of the flow) and fluid properties (Schmidt number in the single phase case or the Weber number for liquid fuel case. The computations use Large Eddy Simulation (LES) for accounting for turbulence and either Volume Of Fluid (VOF) for the initial break-up and Lagrangian Particle Tracking (LPT) with droplet break-up model in the case of liquid droplets injected into the ambient gas. The results show that depending on the physical properties of the fuel and ambient gas, the initial break-up and turbulent mixing can be enhanced substantially with intermittent injection. Most of the mixing is driven by the suction of ambient fluid at the tail of the injected fuel (as was shown experimentally and in a one dimensional model by Musculus and co-workers).
Aqueous Cationic Polymerization of p‐Methoxystyrene Using Hydrophilic Phenylphosphonic Acids

Abstract The use of phosphonic acids [(HO)2P(O)R, R = Ph or Ph‐o,m,p‐NO2] in conjunction with a water‐tolerant Lewis acid, ytterbium trifluoromethanesulfonate [Yb(OTf)3], induces the cationic polymerization of p‐methoxystyrene (pMOS). The polymerization is performed by addition of pMOS to a suspension of either nitrophenylphosphonic acid (NO2PPA) or phenylphosphonic acid (PPA) in an aqueous solution of Yb(OTf)3 at 23°C. Higher [NO2PPA]0 yielded higher initial polymerization rates, but had no effect on ultimate monomer conversion. Compared to PPA, NO2PPA yielded higher polymerization rates and higher ultimate conversions; however, PPA resulted in more controlled molecular weights and lower molecular weight distribution (MWD). The number‐average molecular weights of the polymers increased with conversion while MWD decreased. The polymerization rate was affected by the presence of polar or non‐polar solvents. Increasing the polymerization temperature dramatically increased the polymerization rate.
Nafion/titanium silicon oxide nanocomposite membranes for PEM fuel cells

In the present study, Nafion/Titanium Silicon Oxide (TiSiO4) nanocomposite membranes were prepared by recasting method for proton exchange membrane fuel cells. The composite membrane containing 10 wt% TiSiO4 had a membrane thickness of 80 µm. The membrane was characterized by thermogravimetric analysis, X‐ray diffraction (XRD), and scanning electron microscopy (SEM). SEM and XRD results have proven the uniform and homogeneous distribution of TiSiO4 in Nafion, and consequently, the crystalline character of these membranes was enhanced. The energy‐dispersive X‐ray analysis has also indicated uniform distribution of TiSiO4 on the surface of the nanocomposite membrane. The existence of nanometer‐size TiSiO4 has improved the thermal resistance, water uptake, and proton conductivity of composite membranes. Single fuel cell tests were performed at different operating temperatures with membrane electrode assemblies prepared by Nafion and Nafion/TiSiO4 nanocomposite membranes. The highest performance was obtained with Nafion/TiSiO4 membrane at 85 °C. These results indicate that Nafion/TiSiO4 composite is a promising membrane material for possible use in proton exchange membrane fuel cells. Copyright © 2012 John Wiley & Sons, Ltd.
Comparing the effect of NaCl and KCl on the growth of Listeria monocytogenes with a view to NaCl replacement

Summary In this study, the effects of various concentrations of NaCl and KCl and partial replacement of NaCl with KCl on the growth characteristics of L. monocytogenes were evaluated. It was found that L. monocytogenes can grow in the presence of 1-9% NaCl and 1-11% KCl. The higher the concentration of salt used, the longer the lag phase induced. In addition, it was observed that L. monocytogenes tolerate KCl better than NaCl when using the same percents in broth. In an attempt to partially replace NaCl with KCl, it was found that the level of substitution of NaCl with KCl can be at least 25% without risking the microbiological safety, with respect to L. monocytogenes of the product, but not as high as 50%.
Thickness-corrected model for nanoindentation of thin films with conical indenters

Nanoindentation of soft materials is a growing research field, demanding sophisticated models to extract accurate information from these materials. In this work we investigate the nanoindentation of thin soft films by sharp conical indenters using Finite Elements Modeling. Based on the work of Dimitriadis et al. [Biophys. J. 82, 2798 (2002)], we propose that load-displacement (F × δ) curves for conical indenters can be described by F = FHertz(δ)g[χ(δ,h)], where FHertz(δ) is the regular Hertz model, and g[χ(δ,h)] is a correction function that includes finite thickness effects. To test the applicability of the model, we analyze the elastic modulus of fibroblast cells as measured by Atomic Force Microscopy. The elastic modulus obtained with Hertz model is overestimated by 50% (when compared to our thickness-corrected model) in the thickest parts of the cell (3.67 μm), and by approximately 128% in the lamellipodia region (0.45 μm), illustrating the importance of the sample thickness for the evaluation of the mechanical properties.
Microstructure of TiO2 and ZnO Films Fabricated by the Sol‐Gel Method

Titanium dioxide and zinc oxide films were fabricated by spin-on and dip-coating methods. Both types of films exhibited columnar grains when the single coating was thin, ∼10 nm. The columnar TiO2 films were dense, as confirmed by their density values calculated from the refractive index and TEM results. The addition of Al cations into the ZnO suppressed grain growth, because Zn had a lower diffusivity in the doped films. The doped ZnO films had nearly the same electrical resistivity as that of the undoped films.
Fluoride intake and urinary fluoride excretion in children attending a daycare center in Maracay, Aragua state, Venezuela

The objectives of this study were to determine fluoride intake and urinary fluoride excretion levels in children exposed to fluoride from diet and dentifrice. Data were obtained from 31 children from a day care located in Maracay, Aragua State, Venezuela. Fluoride intake from diet was determined by using the “duplicate plate technique”, and estimation of the ingested from dentifrice was made by the difference between fluoride in toothpaste taken for use and the fluoride in toothpaste used but not swallowed. Samples of foods, beverages and dentifrices were analyzed using the micro diffusion method. The results showed that children have a mean daily total fluoride intake for 15 - 35, 36 - 47 and 48 - 72 months-old of 0.07 ± 0.03; 0.09 ± 0.03 and 0.08 ± 0.02 mg/kg /day. Mean urinary fluoride concentrations values were 0.79 ± 0.51, 0.92 ± 0.30 and 0.83 ± 0.40 mg/L in 15 - 35, 36 - 47 and >48 months-old children and were not significantly different (p ≤ 0.05) when data from the three groups of children were compared. Age and gender did not affect urine total volume, urinary flow rate, urinary fluoride concentration and fluoride excretion rate (P > 0.05). The results from our study indicate that children have a mean fluoride intake and excretion within the expected value for optimally fluoridated areas. Key words: Fluoride intake, dental fluorosis, rate fluoride excretion, children.
The Development and Use of a Rapid Analytical Technique for Estimation of Free and Potentially Volatile Monoterpene Flavorants of Grapes

A technique has been developed for the rapid assay of monoterpene flavorants of grape juices. Steam distillation of juice at neutrality yielded free aroma compounds of the grape while, at low pH, monoterpenes derived from the polyols and glycosidically bound forms were collected. Reaction of these distillates with a vanillinsulfuric acid reagent gave a color, the intensity of which was proportional to the concentration of monoterpenes in the two fractions. Thus analytical figures for free volatile terpenes (FVT) and potential volatile terpenes (PVT) of the grape were obtained. The presence of sulfur dioxide in juice interfered with the determination, necessitating treatment with H 2 O 2 before color development. Other non-monoterpenoid juice constituents did not interfere, except trans -hex-2-en-1-ol, which would have contributed to FVT figures. Experiments with different categories of reference monoterpenes, including polyols and glycoside derivatives, demonstrated that the technique gave quantitative recovery of FVT while yields of PVT were 55 to 80 percent. Solutions containing mixtures of different monoterpene categories on assay gave satisfactory recoveries of FVT and PVT. In a preliminary survey, the assay was applied to samples of mature grapes of several varieties and figures for FVT and PVT correlated with the recognized aroma characteristics of the cultivars examined. The value of the assay was demonstrated in observing the increase in concentration of monoterpene flavor compounds in developing Muscat of Alexandria grapes.