Miracle-dz/UniFAR-FTUs huggingface dataset:
Blood parameters as a measure for controlling physical performance of young Algerian cyclists (U23 category)

Background and Study Aim. The use of blood parameters in monitoring athletes is an essential but an unstandardized component of managing athletic preparation. This study aims to describe and evaluate typical measurements and responses observed while monitoring elite cyclist during a training camp. The reported observations might contribute in constituting a scientific support for other practitioners to employ. Material and Methods. 35 elite cyclists from the Algerian National team aged 16 – 23 years participated in this study. Peripheral fasting blood samples were collected in resting after 24 hrs of physical inactivity and outside competitions. Complete blood count (CBC) and hormonal index values (Cortisol, Testosterone, Probnp and TnT) were tested twice before and after the training camp. The statistical data were analysed by the SPSS software version 22.0. Results. The observed rates of change were significant (p<0,01, p<0,05) for most erythrocyte variables, except for leukocyte and platelet distribution levels. Hormonal values recorded for Troponin (↓92,78%, p=0,000) and Cortisol (↓11,85%, p=0,000) remained significantly as an anticipatory response to competition. The responses of the ProBnp and testosterone were not statistically significant and experienced a different response with regards to their kinetics. Conclusion. This study is further support suggesting a viable approach to monitoring physical performance index in elite athletes. The results imply that reducing volume while increasing intensity of training just before competition can enhance performance during short preparation periods.
Broadband Dielectric Spectroscopy on the Molecular Dynamics in Dendritic Model Systems

Broadband dielectric spectroscopy (10-1−107 Hz) is employed to study the molecular dynamics in a set of dendritic poly(ether amide)s involving three generations. In the amorphous systems a dynamic glass transition is found which scales well with calorimetric data. Additionally, one broadened or two frequency separated secondary relaxations are detected. They are assigned to local fluctuations of the ester, amide, and Boc-protected amine groups. This interpretation is confirmed by IR spectroscopy and calculations of the dipole moment of the fluctuating moieties.
Detoxification Capabilities of Adsorbents for Artificial Liver Support Devices: A Comparison

Adsorption performances of activated carbon Norit RO 0.8, neutral resin Amberlite XAD-7, anion resin Dowex 1x4 and cation resin Dowex 50wx4 were investigated in detail for artificial liver support devices. Firstly, equilibrium adsorption experiments of these adsorbents to albumin, creatinine, bilirubin, tryptophan and cholic acid were conducted respectively. Then their adsorption capacities were obtained by curve fitting. The results indicate that activated carbon Norit RO 0.8 and anion resin Dowex 1x4 are two better adsorbents for removing toxins. Lastly, adsorption rate constants of activated carbon Norit RO 0.8 and anion resin Dowex 1x4 to all above solutes were studied with pseudo-first and second-order kinetic adsorption models. The results show that the toxin adsorption rate of anion resin Dowex 1x4 is faster than that of activated carbon Norit RO 0.8. The systematical experimental results in this paper are very important references for researchers in the field of blood purification based on adsorption technology.
The Reorganization Energy of Cytochrome c Revisited

The solution structures of the reduced and oxidized forms of the cytochrome c are used to reevaluate the reorganization energy for oxidation of cytochrome c. This is achieved by using the linear response approximation in concert with the NMR structures as pseudo energy constraints. Alternative estimates, obtained using a free energy perturbation approach employing umbrella sampling and a continuum dielectric approach, are also provided. The reorganization energy obtained is larger than that previously estimated using crystal structures of the protein. Nevertheless, the present estimate remains significantly smaller than the corresponding reorganization energy in water (9−15 kcal mol-1 as compared to ≈37 kcal mol-1 in water) and the protein contribution to the reorganization energy is only 8−10 kcal mol-1. This provides further support for the proposal that proteins assist in electron transfer reactions by reducing the relevant reorganization energies. The solution structures are also used to estimate the .
Placement and Source Effects of Phosphate Fertilizers on Phosphorus Availability and Reaction Products in Two Reduced-Till Soils: A Greenhouse Study

Abstract Crop yields are limited primarily by unavailability of nutrients in agricultural soil. Adoption of reduced-tillage and no-tillage systems leads to stratification of nutrients in surface soil, so management of phosphorus (P) in these systems is a major issue. The objective of this research was to understand the influence of placement (broadcast vs. deep-placed P) and fertilizer source (granular vs. liquid P) on the reaction products of P under greenhouse conditions using soil columns. Phosphorus was added at a rate of 75 kg/ha to two soils: an acid soil from Manhattan, KS, and a slightly acid to neutral soil from Ottawa, KS. At 5 weeks after P application, soil pH, resin-extractable P, and speciation of P in soils were determined at different distances from the point of fertilizer application. Scanning electron microscope with energy-dispersive X-ray analysis and synchrotron-based X-ray absorption near-edge structure spectroscopy were used to understand P speciation. Results for P fertilizer sources and placement with respect to resin-extractable P showed no clear differences between the treatments except for granular broadcast and granular deep-placed treatments in the Ottawa soil. Reaction products formed after application of P in two soils showed some clear differences. The X-ray absorption near-edge structure speciation revealed that Fe-P-like forms dominated in the acidic soil, whereas adsorbed and Fe and Ca-P-like forms dominated in the neutral to slightly acid soil. No clear trends in reaction products were detected with respect to P source or the P placement method. Furthermore, scanning electron microscope with energy-dispersive X-ray analysis of incubated fertilizer granules extracted from soils at 5 weeks showed enrichment of Al, Fe, and Ca in the zones of remaining P in incubated granules, indirectly indicating that these cations enter and or remaining in the granules and begin to react with P before the granules dissolve completely.
Dependence of barrier height and effective electron mass on gate oxide thickness and nitrogen concentration at SiOxNy/Si interface

In many device modeling and simulations, it is commonly assumed that the barrier height and the effective electron mass are constant regardless of the oxide thickness and the interfacial nitrogen concentration for nitrided oxides. In this work, we have examined the dependence of barrier height and effective electron mass on gate oxide thickness and nitrogen concentration at SiOxNy/Si interface. From the measurement of the direct tunneling and Fowler-Nordheim (FN) tunneling currents we have been able to determine both the barrier height and the effective electron mass without assuming a value for either the effective electron mass or the barrier height. It is observed that with the interfacial nitrogen concentration increased, the barrier height decreases, and the effective electron mass increases. On the other hand, it is also observed that the reduction in the gate oxide thickness leads to a decrease of the barrier height but an increase in the effective electron mass. These results are explained using the electronic structures of SiO2 and SiOxNy.
Investigation of metal diffusion into polymers by ab initio molecular dynamics

Ab initio molecular dynamics simulations were performed to study the motion of single metal atoms and atom clusters of Cu and Ta in SiLK-like polymers to gain an insight into their diffusion mechanisms and characteristics. The analysis suggests that Cu atom motions are largely affected by jumps between cavities inside the polymer and that Ta is more sluggish than Cu not only because of its larger mass but also because of stronger affinity to the polymers. It was also found that crosslinking within polymers of the same density does not significantly affect the motions of the metal atoms or clusters.
Adsorption of Mixtures of Toxic Metal Ions Using Non-Viable Cells of Saccharomyces Cerevisiae

The use of waste biomaterial for the adsorption of heavy metal ions is an economically appealing alternative to conventional metal ion removal methods. In the present work, S. cerevisiae biomass has been shown to be capable of the simultaneous removal of more than 98% of Pb(II) ions, 60% of Zn(II) ions and up to 55% of Cu(II) ions from aqueous solutions in the 10–50 mg/ℓ concentration range. Model equations describing the removal efficiency of each metal ion were determined using Response Surface Methodology (RSM) with respect to operating conditions such as pH, initial metal ion concentration and biomass dosage. Characterization of the metal ion–biomass interactions responsible for biosorption was studied employing zeta potential measurements, BET, FT-IR and EDX techniques; these indicated that the uptake of metal ions by non-living yeast was a surface adsorption phenomenon. The results proved the involvement of an ion-exchange mechanism between the adsorbing metal ions and the cell walls. In the presence of the complete range of metal ions studied, yeast cells were more selective towards Pb(II) ions.
Simplified trajectory method for modeling gas–surface scattering: The NO/Pt(111) system

A model is presented to describe the dynamical processes of trapping/desorption as well as direct and indirect inelastic scattering on single‐crystal surfaces. Newton’s equations of motion are integrated for a system consisting of a rigid rotor interacting with a slab of 19 surface atoms. The surface atom which is closest to the center of mass of the molecule is permitted to translate only along the surface normal. In turn, this mobile surface atom is harmonically coupled to a microcanonical heat bath consisting of three subsurface atoms. This method is much less computationally intensive than the typical generalized Langevin equation (GLE) approach. Direct comparison is made between the predictions of this model and experiment for the NO/Pt(111) system. In the case of trapping/desorption, the model accurately describes the observed dependence of rotational alignment on rotational quantum number. For the inelastic scattering regime, the model successfully reproduces the degree of rotational excitation and qualitatively accounts for the observed rotational alignment. In addition, the model predicts correlations between final state velocity and final state rotational angular momentum (both direction and magnitude), as well as the effect of molecular orientation and surface impact parameter on the overall trapping probability.A model is presented to describe the dynamical processes of trapping/desorption as well as direct and indirect inelastic scattering on single‐crystal surfaces. Newton’s equations of motion are integrated for a system consisting of a rigid rotor interacting with a slab of 19 surface atoms. The surface atom which is closest to the center of mass of the molecule is permitted to translate only along the surface normal. In turn, this mobile surface atom is harmonically coupled to a microcanonical heat bath consisting of three subsurface atoms. This method is much less computationally intensive than the typical generalized Langevin equation (GLE) approach. Direct comparison is made between the predictions of this model and experiment for the NO/Pt(111) system. In the case of trapping/desorption, the model accurately describes the observed dependence of rotational alignment on rotational quantum number. For the inelastic scattering regime, the model successfully reproduces the degree of rotational excitation and.
Iron(III)‐Mediated ATRP of Methyl Methacrylate Using Activators Generated by Electron Transfer

A novel procedure, atom-transfer radical polymerization using activators generated by electron transfer (AGET ATRP) mediated by iron catalyst, was developed, using an oxidatively stable FeCl 3 /triphenylphosphine as a catalyst complex, ascorbic acid as a reducing agent, and methyl methacrylate as a monomer. The polymerization can be conducted successfully in the presence of a limited amount of air and shows the features of "living"/controlled free-radical polymerizations such as number-average molecular weights increasing linearly with monomer conversion and narrow molecular weight distributions. The living feature of the obtained polymer was further verified by a chain extension experiment.
Polymeric Acid Doped Polyaniline Nanotubes for Oligonucleotide Sensors

Template-free, self-assembled polyaniline (PANI) nanotubes were prepared in a solution of poly(methyl vinyl ether-alt-maleic acid) (PMVEA) by oxidative polymerization using ammonium persulfate as the oxidant. The weight ratio of the polymeric acid to aniline in the solution had a significant effect on the size of the polyaniline nanotubes as determined by SEM. The outer diameter of the nanotubes increased from 65 nm to 160 nm with increased levels of PMVEA in the reaction solution from 1 to 4 wt/v%. The PANI/PMVEA nanotubes were characterized by FTIR and cyclic voltammetry. The nanotubes were used to construct a simple electrochemical oligonucleotide (ODN) sensor where ODN probes were covalently grafted onto the residual carboxylic acid functionalities on the nanotubes. The potential pulse amperometry technique was used to obtain a direct and fast electrochemical readout.
Ferrate(VI) oxidation of aniline

A detailed kinetic and thermodynamic study of ferrate(VI) oxidation of aniline (aminobenzene) has been carried out in isotopic solvents, H2O and D2O, as a function of reductant concentration, solution pH, temperature and pressure by means of conventional stopped-flow and high-pressure stopped-flow spectrophotometric methods. Under pseudo first-order conditions with reductant in at least 10-fold excess over ferrate, these redox processes give rise to a simple exponential change of optical density. The temperature profile reveals relatively low activation enthalpies, and the activation entropies found for these processes are very negative. In addition, the significant negative activation volumes estimated from the pressure dependence of the rate constants indicate a substantial decrease in partial molar volume during the formation of the transition state, suggesting that highly structured transition states are formed in these reactions. An EPR result indicates a free radical reaction mechanism. The kinetic isotopic results for aniline systems measured in H2O and in D2O solvent indicate that the amino hydrogen/deuterium plays a role in the formation of the transition states.
Force field parameters for carbohydrates

A new set of force field parameters for carbohydrates is reported. The parameter set is based on the CHARMM22 force field of Karplus and co‐workers. The parameterization is based on newly performed high‐level ab initio calculations [MP2/6‐311 + G (2d, 2p)/ /6‐31G**] of fragment molecules. A good agreement of the modified force field and ab initio data is achieved, which is demonstrated with a variety of molecules. © 1996 by John Wiley & Sons, Inc.
Use of quantitative PCR of functional genes to monitor coliforms and enteric bacteria in a constructed, urban wetland

Abstract. Constructed wetlands are an economical method to treat wastewater. Wetland plants may assist in removing chemicals and wetland microorganisms decompose organic matter in the water. Furthermore, constructed wetlands may serve as habitat for a variety of species, such as birds, reptiles, and amphibians. However, constructed wetlands many contain potentially pathogenic enteric organisms from the wastewater or from animal fecal waste. Coliforms are traditionally used as indicators of fecal and enteric pollution, and are detected by culture-based techniques. Molecular methods such as Polymerase Chain Reaction (PCR) and quantitative PCR (qPCR) are faster and detect organisms that culturing cannot. In this study, the presence and abundance of fecal coliforms, other coliforms, and enteric bacteria (e.g., Escherichia coli, Salmonella sp., Shigella sp.) were estimated in a constructed urban wetland. Water samples were taken from a wetland pond and an adjacent canal, and used to detect target bacteria using traditional culturing and qPCR of functional genes lacZ, lamB and uidA. Traditional culturing and qPCR assays both detected the three groups of organisms; however, qPCR detected a higher abundance of coliforms and enteric bacteria, especially in the pond, than would be predicted based on culturing experiments. This suggests that a significant number of coliforms and enteric bacteria are present in constructed wetlands that resist culturing. Moreover, qPCR using functional genes was better at detecting groups of enteric organisms rather than just single species. This allows for greater numbers of organisms to be detected. qPCR is therefore considered a better method for monitoring indicator organisms in constructed wetlands compared to culturing methods.
Gasoline−Di-methyl Ether Homogeneous Charge Compression Ignition Engine

The combustion and knock characteristics in an engine were investigated under the homogeneous charge compression ignition (HCCI) operation condition fueled with and gasoline and di-methyl ether (DME) with regard to the valve timing, in order to identify an operating limit and correlation between knock and operating conditions. Commercial gasoline was used as fuel and injected at the intake port using port fuel injection equipment. Di-methyl ether (DME) was used as an ignition promoter and was injected directly into the cylinder during the intake stroke. Different intake valve timings and fuel amounts were tested to verify the knock characteristics of the HCCI engine. In order to characterize the high load operation limit, the peak combustion pressure, rate of combustion pressure rise, and indicated mean effective pressure were correlated with the knocking probability and intensity. The start of combustion was independent from the intake valve open (IVO) timing. The burn duration and the rate of the combus.
Control over molar mass, dispersity, end-groups and kinetics in cyclopolymerization of ortho-phthalaldehyde: adapted choice of a phosphazene organocatalyst

The use of different phosphazene bases as catalysts has been investigated in the polymerization of ortho-phthalaldehyde (PA) in the presence of an alcohol used as the initiator. Among the catalysts considered (P1-t-Bu, P2-t-Bu and P4-t-Bu) only the less active one (P1-t-Bu) allows a very good control of the PA polymerization in terms of mass parameters (Mn, Mw and molar mass dispersity) and end-group fidelity. To confirm the structure and the mass range of the newly synthesized PPA, mass spectrometry and gel permeation chromatography have been selected as main characterization techniques. By comparison with the state-of-the-art, the kinetics of polymerization has also been significantly improved by reducing the polymerization time from several hours to a few minutes. The judicious choice of catalyst also allowed expanding the macromolecular engineering by preparing in a one-step procedure a defined and controlled polyphthalaldehyde-block-polyethylene oxide amphiphilic diblock copolymer.
SONOCHEMICAL PREPARATION OF BIMETALLIC NANOPARTICLES OF GOLD/PALLADIUM IN AQUEOUS SOLUTION

Colloidal dispersions of bimetallic nanoparticles composed of gold and palladium were prepared by a sonochemical method, in which Au(III) and Pd(II) ions in an aqueous solution of sodium tetrachloroaurate(III)dihydrate and sodium tetrachloropalladate(II) were reduced by ultrasound irradiation in the presence of sodium dodecyl sulfate (SDS). In addition to the stabilizing effect, SDS remarkably enhanced the reduction rate, probably due to the thermal decomposition that occurs at the interfacial region between cavitation bubbles and bulk solution and provides reducing radicals. Transmission electron microscopy (TEM) photographs showed spherical particles whose size had a fairly narrow distribution with a geometric mean diameter about 8 nm and a geometric standard deviation of 1.1. Analyses with UV−vis spectra indicated that Au(III) ions were first reduced and after their consumption reduction of Pd(II) ions set in. A core−shell structure of the particles, a core of gold and a shell of palladium, was confirm.
Resist residues and transistor gate fabrication

In this article, the authors investigate the formation and removal of resist residues with the main objective to improve the reliability of transistor gate fabrication. Device performance is strongly dependent on the quality of metal contacts and the interface between gate metal and substrates. Reliable transistor fabrication becomes increasingly difficult as transistor dimensions shrink. Residual resist layers can become significant if wet or dry etching steps are required for gate recessing, e.g., for high electron mobility transistors or the removal of thin oxide layers in III-V metal oxide semiconductor field effect transistor fabrication. They observe two sorts of residual resist layers in polymethyl methacrylate (PMMA): exposed and nonexposed. Exposed residuals have been observed by many groups in electron beam exposed and developed regions of PMMA. In this article, they show that the observed granularity lies on top of a continuous residual film and consider this effect on gate fabrication. They al.
Two-Dimensional Correlation Spectroscopy: Effect of Band Position, Width, and Intensity Changes on Correlation Intensities

Simulation studies have demonstrated that the effect of a band shift may be completely removed from two-dimensional (2D) synchronous spectra if a shifting band simultaneously changes its intensity. In contrast, the corresponding asynchronous spectrum develops at least two peaks, even for a small shift coupled with an appreciable intensity variation. The separation between these peaks increases upon an increase in the bandwidth. If the spectral data are changing monotonically, the number and positions of the synchronous features can be readily determined from the difference between the first and the last spectrum in the series. The correlation spectrum calculated without the subtraction of reference spectrum, for a single band that shifts with constant intensity, is similar to that calculated without the subtraction of reference, for a band undergoing shift combined with significant intensity variations. The synchronous peaks resulting from the exponentially decaying intensity changes alone are at least 10 times more intense than the corresponding asynchronous peaks, whereas the analogous intensity ratio due to a moderate band shift is discernibly lower. This result proves that the asynchronous spectra are more sensitive to the band shift than the synchronous spectra. Also, the effect of noise is more apparent in the case of the asynchronous spectrum. The bandwidth variation alone generates noticeably weaker correlation intensity than that due to the band position or intensity changes. It has been shown that the asynchronous intensity strongly depends on the overall extent of the intensity changes at particular wavenumbers. As a result, the bands changing their intensities extensively but at similar rates may develop more intense asynchronicity than the bands with distinct difference in the rates of the intensity changes but smaller magnitude of these changes.