Miracle-dz/UniFAR-FTUs huggingface dataset:
Supplement contamination: detection of nandrolone metabolites in urine after administration of small doses of a nandrolone precursor

This result constitutes a positive doping result under current WorldAnti Doping Agency (WADA) guidelines. The aim of the present investigation was to monitor the appearance of nandrolone metabolitesin the urine following the ingestion of smaller doses of 19-norandrostendione.Eleven male and nine female volunteers (age 25 (
Density, Diffusion, and Site-Dipole Field of Solvent around Four Types of Flavonoid Studid by Molecular Dynamics

We studied hydration of four types of small nonpeptidic molecule, flavonoid, by molecular dynamics simulations at 300 K with focusing on three physical quantities: solvent density, solvent site-dipole field, and solvent diffusion. The solvent site-dipole field is a quantity recently introduced by us to study directional ordering of water molecules around solute. The spatial patterns of these quantities showed strong site-dependency around the flavonoids. Common to the four flavonoids, high solvent-density sites around hydrophilic solute atoms were characterized by strong directional ordering of water molecule and by depressed solvent diffusive motions. Contrarily, high solvent-density sites around hydrophobic solute surface were characterized by weak directional ordering. The solvent site-dipole field showed specific ordering patterns of water molecules not only in the first solvent layer but also in the second solvent layer. The spatial patterns of the three quantities were conservative among the four flavonoids whether the intra-flavonoid flexibility was large or not. Thus, an adiabatic approximation, which has been assumed in various theoretical hydration studies, was satisfied well. The hydration at a site in the vicinity of solute was determined mainly by the physico-chemical property of the solute atom group nearest to the solvent site, which supports a phenomenological theorem that the solvent accessible surface area of a solute is proportional to the solvation free energy.
Graphene growth using propane‐hydrogen CVD on 6H‐SiC(0001): temperature dependent interface and strain

Graphene growth on SiC using propane-hydrogen CVD has been recently demonstrated. In contrast to the annealing method, in-plane rotational disorder of graphene can be observed on SiC(0001). In this contribution, we study the effects of growth temperature on the interface between graphene and SiC. We show that growth temperature allows to control the formation of graphene with in-plane disorder or graphene on a (6√3×6√3)-R30° interface. Accordingly, grazing incidence X-ray diffraction evidences an effect of growth temperature on in-plane strain. These results are discussed on the basis of the hydrogenation of the SiC surface. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Reforming of Light Alkanes by CO2 Over Bimetallic Supported Catalyst

The bimetallic cobalt-containing catalyst supported on alumina has been investigated in the reaction of interaction between carbon dioxide and light alkanes (mix of C2-C4 hydrocarbons) or individual methane at varying experiment temperature and pressure. It has been shown that the catalyst possesses the high activity in reforming of alkanes. The reactants’ conversion and products’ yield and composition depend on composition of initial feed and process conditions. The main product of CO2+CH4 reaction is synthesis-gas at atmospheric pressure, also water and oxygenates are produced at higher pressure. The yield of oxygenates (mainly methanol and ethanol) is about 2 % under the certain conditions (P= 2-5 atm). In addition to above products olefins are formed at the interaction between carbon dioxide and alkanes (C2-C4). One of the advantages of the synthesized catalyst is its resistance to coke formation.
Hyperfine Structure in the Microwave Spectrum of HDO, HDS, CH2O, and CHDO : Beam‐Maser Spectroscopy on Asymmetric‐Top Molecules

Hyperfine structure in the 220→221 rotational transition of HDO at 10 278.2 Mc/sec and HDS at 11 283.8 Mc/sec, and in the 211→212 rotational transition of CH2O at 14 488.6 Mc/sec and CHDO at 16 038.1 Mc/sec, has been investigated with a high‐resolution beam maser microwave spectrometer. Linewidths of 5 kc/sec have been obtained. The hyperfine Hamiltonian for an arbitrary number of nuclei with quadrupole, spin—rotation, and spin—spin interactions is discussed, and the matrix elements of the Hamiltonian and the intensities of hyperfine transitions calculated in terms of the tabulated 6j coefficients. Quadrupole and spin—rotation constants and bond lengths which have been determined are, for the 220 state of HDO: (eqJQ)D = 79.3±0.3 kc/sec, CH = —43.47±0.11 kc/sec, CD = —2.33±0.02 kc/sec; for the 221 state of HDO: (eqJQ)D = 79.6±0.3 kc/sec, CH = —43.63±0.13 kc/sec, CD = —2.20±0.02 kc/sec; for the 220 state of HDS: (eqJQ)D = 42.9±0.4 kc/sec, CH = —25.03±0.13 kc/sec, CD = —0.47±0.02 kc/sec; for the 221 state of.
Synthesis of mesoporous magnetic Fe3O4@carbon nanofibers utilizing in situ polymerized polybenzoxazine for water purification

A novel and scalable strategy was developed for the synthesis of one dimensional mesoporous polybenzoxazine-based Fe3O4@carbon nanofibers by using an in situpolymerization method, which exhibit an extremely high surface area of 1885 m2 g−1, as well as efficient adsorption for organic dyes and facilely magnetic separation property.
Lock and key behaviours of an aromatic carboxylic acid molecule with differing conformations on an Au (111) surface

Tricarboxylic acid derivative with three-fold symmetry in physisorbed monolayers is an important organic molecule for applications in nanotechnology. In this paper, the behaviour of a single tricarboxylic acid derivative, 1,3,5-tris(carboxymethoxy)benzene (TCMB, C6H3(OCH2COOH)3) on an Au (111) substrate at 50 K is investigated by molecular dynamics simulation. Four possible conformations of the TCMB molecule adsorbed on the Au (111) substrate are found, the difference of which is the orientation of the CH2 chain. They also display different trajectories of movement and dynamical behaviours. As the molecule migrates across the Au (111) surface, the translational motion of TCMB is always accompanied by rotational motion. The lock-and-key (LAK) geometry between the TCMB molecule of different conformations and atomic arrangement of the Au (111) surface was also observed in this study, and the result has been verified by an ab initio calculation.
Direct electrical communication between chemically modified enzymes and metal electrodes. I. Electron transfer from glucose oxidase to metal electrodes via electron relays, bound covalently to the enzyme

Glucose-reduced glucose oxidase does not directly transfer electrons to conventional electrodes because the distance between its redox centers and the electrode surface exceeds, even on closest approach, the distance across which electrons are transferred at sufficient rates. Therefore, electrical communication between the redox centers of this enzyme and electrodes required either the presence, and diffusion to and from the enzyme's redox center, of O/sub 2/ and H/sub 2/O/sub 2/, or the presence of members of a redox couple, or the use of special electrodes like TTF/TCNQ. They show here that direct electrical communication between the redox center of a large enzyme molecule and a simple metal electrode can be established through chemical modification of the enzyme. When a sufficient number of electron-relaying centers are attached through covalent bonding to the protein of glucose oxidase, electrons are transferred from the enzyme's redox centers to relays that are closer to the periphery of the enzyme. Because some of the relays are located sufficiently close to the enzyme's surface, electrons are transferred at practical rates to the electrode. As a result, a glucose-concentration-dependent current flows in an electrochemical cell made with conventional electrodes when the electrolytic solution contains the relay-modified enzyme. Such amore » current does not flow when the solution contains the natural enzyme. Specifically, electrical communication is established between the FAD/FADH/sub 2/ centers of glucose oxidase and gold, platinum, or carbon electrodes through the covalent bonding of an average of 12 molecules of ferrocenecarboxylic acid per glucose oxidase molecule. « less
(R)‐Alkyloxiranes of High Enantiomeric Purity from (S)‐2‐Chloroalkanoic Acids via (S)‐2‐Chloro‐1‐Alkanols: (R)‐Methyloxirane

(R)-Alkyloxiranes of high enantiomeric purity from (S)-2-chloroalkanoic acids via (S)-2-chloro-1-alkanols: (R)-methyloxirane intermediate: (S)-2-Chloropropan-1-ol. product: (R)-Methyloxirane unknown: S)-methyloxirane Keywords: annulation, heterocyclic-[3]; cyclization, condensation; epoxide formation; reduction, CO2H CH2OH; benzene; methyloxirane, carcinogen; apparatus, for collecting volatile reaction products; apparatus, for trapping volatile product
Eucalyptus wood drying

The objective of this research is to study the effect of a convectif traditional drying on eucalyptus wood of the reafforestations of Sidi Yahia (West of Morocco). The obtained results show that the measurement of the bow of facing indicates that a drying under load, preceded by a reconditioning and followed by balancing, makes it possible to recover an important part of deformations. Moreover, the determination of the splitting indicator (average and maximum) and their variations show that the maximum temperature that support this wood is about 60°C.
Relationship between Subsoil Nitrogen Availability and Sugarbeet Processing Quality

Th e loss of sugar content and processing quality during the harvest period happens frequently in sugarbeet (Beta vulgaris L. ssp. vulgaris) grown in the Po Valley of Italy. Th e aim of this study was to assess the consequences on sugar content and quality of excess mineral N in the deep soil explored by the roots. Soil mineral N concentration and other chemical properties to a 3-m depth were correlated with sugar content and processing quality of sugarbeet in 27 sites sampled in 2000–2003. At each site, 12 soil samples with 0.25-m depth increments were collected and analyzed separately. Organic matter as high as 10% and mineral N as much as 100 mg kg −1 frequently were found between 2 and 3 m, corresponding to the maximum depth of the sugarbeet root system. Signifi cant negative relationships were observed between mineral N at the 2.5- to 3-m depth and sugar content (r = –0.63) and quality (r = –0.72). Th is study indicates both the utility of soil sampling to the depth reached by the roots, and the need of more complete analyses of mineral N, which should include not only nitrate N, but also ammonium N and organic matter. To reduce the losses of sugar content and quality, the presence of organic layers in the rooting zone should be avoided, or adequately considered in the fertilizer management of the crop.
Electrochemical Determination of Quercetin at β-Cyclodextrin Modified Chemical Sensor: A Voltammetric Study

The electrochemical behaviour of quercetin has been studied at carbon paste electrode (CPE) and β-cyclodextrin modified carbon paste electrode (β-CDMCPE) by employing cyclic voltammetry (CV) and Differential pulse voltammetry (DPV). The β-CDMCPE showed a considerable electrocatalytic effect towards the oxidation peak of quercetin, in Britton- Robinson (BR) buffer pH 2.5, (0.04 M) under, appropriate environment. The anodic peak current is linear to quercetin concentration in the range of 6×10 -6 M to 2×10 -5 M with detection limited of 3×10 -7 M and the limit of quantification of 1.2×10 -6 M respectively . The electro catalytic oxidation of quercetin at β-CDMCPE was compared with CPE. The electrochemical process was reversible and adsorption controlled. The interfacial electron transfer phenomenon of quercetin at the modified electrode was deliberated by using electrochemical impedance spectroscopy (EIS), the studies showed that β-CDMCPE was well eminent compared with bare CPE. The electrochemical sensor showed excellent sensitivity towards the determination of quercetin.
6-Hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)-2H-chromen-2-one monohydrate

On heating N′-benzoyl-7-hydroxy-6-hexyl-2-oxo-2H-chromene-3-carbohydrazon­amide in di­methyl­form­amide, the process of cyclization leads to the formation of a triazole derivative of a 3-substituted chromenone, C23H23N3O3·H2O, as confirmed by this crystal structure investigation. The three ring systems are almost coplanar and, in the crystal structure, a three-dimensional network of hydrogen bonds is formed; these are of the types O—H⋯O, N—H⋯N, O—H⋯N and C—H⋯O.
In situ x-ray diffraction study of the thermal expansion of silver nanoparticles in ambient air and vacuum

The thermal expansion behavior of silver nanoparticles in ambient air and vacuum was studied by in situ x-ray diffraction (XRD) measurement of the particles dispersed within mesoporous silica in the temperature range of 25–700 °C. It has been shown that thermal expansion coefficient of Ag nanoparticles in vacuum is about 0.6×10−5∕°C, only near one fourth that of bulk silver (2.2×10−5∕°C). However, the coefficient in air is about 1.7×10−5∕°C, about 3 times as high as that in vacuum and close to the value of bulk Ag. These were explained in terms of Ag particles’ surface energy, oxygen surface adsorption, and dissolution into lattice. This study is of importance in architectonics of future nanodevices.
Impact of environmental factors on growth and satratoxin G production by strains of Stachybotrys chartarum

The black mould Stachybotrys chartarum and its mycotoxins have been linked to damp building-associated illnesses. The objective of this study was to determine the effects of water availability (water activity, aw) and temperature on growth and production of satratoxin G (SG) by a macrocyclic trichothecene-producing strain (IBT 7711) and non-producing strain (IBT 1495) of S. chartarum. Growth studies were carried out on potato dextrose agar modified with glycerol to 0.995-0.92 aw at 10-37 °C. Growth extension was measured and the cultures were extracted after 10 days and a competitive enzyme-linked immunosorbent assay (ELISA) method used to quantify the SG content. Growth was optimal at 25 to 30 °C at 0.995 aw, but this was modified to 0.98 aw at 30 °C for both strains (1.4-1.6 mm/day, respectively). The ELISA method revealed that, in contrast to growth, SG production was maximal at 20 °C with highest production at 0.98 aw (approximately 250 μg/g mycelia). When water was freely available (0.995 aw), SG was.
Reaction Kinetics of Catalytic Esterification of Nonanoic Acid with Ethanol over Amberlyst 15

Abstract The kinetic behaviour of heterogeneous esterification of nonanoic acid with ethanol over an acidic cation exchange resin, Amberlyst 15, was investigated in a batch reactor and effect of various parameters such as catalyst loading, molar ratio and reaction temperature on degree of fractional conversion has been studied. Internal and external diffusions were found to be negligible in this study. Nonideality of the liquid phase was taken into account by using activities instead of concentrations. The activity coefficients were estimated using UNIFAC group contribution method. Eley–Rideal (ER) kinetic model was used to interpret the obtained kinetic data. The temperature-dependent initial reaction rate constants and the adsorption coefficients for ethanol and water were determined from the observed experimental data obtained at different initial concentration of acid, alcohol and water. Activation energy and pre-exponential factor of the reaction were found to be 53.7 kJ mol−1 and 1.51×105 l2 g−1 mol−1 h−1 respectively.
Microbial, physical, and chemical factors causing higher gross rate and lower net rate of nitrogen mineralization in volcanic ash soils than in alluvial soils in the Tokachi District

Abstract To test the hypothesis that a lower net rate of nitrogen (N) mineralization is due to a smaller ratio of N mineralization rate to immobilization rate in Brown Andosols (BA, Typic Low-humic Andosls, U.S. Soil Taxonomy: Typic Hapludands, FAO / Unesco: Haplic Andosols) which have a higher gross N mineralization rate caused by a larger microbial biomass compared with Brown Lowland soils (BLs, Coarse-textured Haplic Brown Lowland soils, Typic Udifluvents, Dystric Fluvisols), the gross and net rates of N mineralization and the microbial biomass in BA and BLs in the Tokachi District of Hokkaido in northern Japan were determined and the relationships among these and other physical and chemical properties of the soils were investigated. The soil microbial biomass carbon (C) and N were larger in BA than BLs. The gross rates of N mineralization in BA were 2.9–8.3 times higher than those in BLs, while not all the net rates of N mineralization were higher in BA than in BLs. Expressing the N mineralization rate as the rate per unit of microbial biomass N, the net rates were lower in BA than BLs. The soil microbial biomass N and the gross rate of N mineralization showed significant (p < 0.05) correlations with the maximum water holding capacity (MWHC), silt content, sand content (negative), the phosphate absorption coefficient, the amount of organic matter extracted with 0.5 M K2SO4, the gross rate of N mineralization, and the amount of soil microbial biomass N. In contrast, the net rate of N mineralization did not show significant (p < 0.05) correlations with any factors except pH. These correlations suggest that the presence of more microorganisms, more pore space, and more organic substrate in BA results in a higher gross rate of N mineralization. A large microbial biomass can be held in BA due to the high availability of substrate and the larger volume of mesopores and micropores. The C / N ratios of the organic extract with 0.5 M K2SO4 were higher than the C / N ratios of microbial biomass in BA, while both C / N ratios were similar in BLs. An organic substrate with a higher C / N ratio for microorganisms in BA probably caused a lower net rate of N mineralization. The present study which confirmed that BA have a higher gross rate of N mineralization due to a larger microbial biomass, suggests that a higher C / N ratio of substrate for microorganisms may result in a lower net rate of N mineralization in BA compared with BLs in the Tokachi District.
Ventilation Control of Air Pollutant during Preventive Maintenance of a Metal Etcher in Semiconductor Industry

Ventilation control efficiency of air pollutant emitted from a type P5000 metal etcher (Applied Materials, Inc.) during preventive maintenance was investigated in this study. Sulfur hexafluoride (SF6) gas of 1000 ppm was released at different flow rates at the bottom of the chamber to simulate the emission. When a large flow rate of 3130 L/min was vented from the venting port near the top of the chamber, the control efficiency of air pollutant is nearly 100%, whether the top of the chamber was open or enclosed with a specially-designed cover. The SF6 concentration at the breathing zone was found to be lower than the detection limit of the FTIR spectrometer. Numerical simulation of the flow and pollutant concentration fields yielded control efficiencies in good agreement with the experimental data. When the chamber was open, the control efficiency remained at 100% if the venting flow rate was greater than 1200 L/min; while the control efficiency decreased with decreasing flow rate. In comparison, the control efficiency with the specially-designed cover, which had a much smaller opening, was 100% for venting flow rates as low as 31.3 L/min.
Diffusion coefficients of additives in polymers. I. Correlation with geometric parameters

Diffusion coefficients of a broad range of molecules with molecular weight ranging from 100 to 800 g/mol hâve been measured in polypropylene , by solid/solid contact methods (without liquid contact), at 40°C. The behaviors of the different molecules are compared to those of linear alkanes. The diffusion coefficients are corre- lated to parameters describing size, shape, and flexibility of the molecules. The concept of weighted fractionated volume is introduced using molecular modeling. It enables the classification of the molecules according to modes of molecule displacement (crawling, jumps, or dual mode). © 2001 John Wiley & Sons, Inc. J Appl Polym Sci 82: 2422-2433, 2001
Synthesis of SiC Ceramics by the Carbothermal Reduction of Mineralized Wood with Silica

This paper describes the synthesis of SiC by the carbothermal reduction of mineralized wood with silica in acidic condition. The biomorphic cellular SiC ceramics were prepared by controlling the amount of silica and the size of SiC nanoparticles. Up to 20wt% of SiO2 was mineralized into wood cellular structures and the hierarchical structures such as cells, lumen, and pits were mainly retained after the thermal treatment at 1400 C.
A New Method for Prediction of Bulk Particle Packing Behavior for Arbitrary-Shaped Particles inContainers of Any Shape

This article describes the recent developments in the computer modeling of packing of complex-shaped particles and prediction of physical properties of the structures represented by the packing. The computer model DigiPac is capable of packing particles of any shapes and sizes in a container of arbitrary geometry. The ability to predict the packing structure of real particle shapes and to compute directly some structure-dependent physical properties such as liquid permeability, mechanical strength/stability, compaction and sintering, and dissolution and leaching is obviously highly desirable and has significant potential in industrial applications. Examples are presented relating to the packing of bulk and granular materials.
Heat transfer at small Grashof numbers

Rough physical arguments suggest that the heat transfer from a body, immersed in a fluid, should be determined by the heat-conduction equation alone whenever the Grashof number, G, associated with the problem is small. However, heat-transfer rates predicted in this fashion are not always in accordance with the experimentally determined values. It is shown that, while convection is negligible in comparison with conduction near the body, it becomes as important at distances from the body of the order (G)-n, where n varies between 1/3 and ½ with the body shape. Whenever this distance is large in comparison with all the dimensions of the body the use of the conduction equation yields correct heat-transfer rates. If, however, this distance is small in comparison with the body length, the heat transfer may be calculated from the two-dimensional convection solution. An examination of the solutions in these two extreme cases reveals that the heat loss is the same as that by conduction to a certain surrounding surface maintained at ambient temperature. This interpretation enables certain qualitative deductions to be made for the case when the ratio of the lengths is neither large nor small. The agreement between theory and experiment is satisfactory.