Miracle-dz/UniFAR-FTUs huggingface dataset:
Influence of the degradation mechanism of hydrogels on their elastic and swelling properties during degradation

The aim of this study was to investigate the degradation of hydrogels that degrade through different mechanisms. As models, two types of dextran-based hydrogels were investigated. Dextran methacrylate (dex-MA) hydrogels that are degraded by entrapped dextranase were used as a model for hydrogels that degrade by hydrolysis of the polymer backbone. Dextran hydroxyethyl methacrylate (dex-HEMA) hydrogels were used as a model for hydrogels that degrade by hydrolysis of the cross-links. The degradation was characterized rheologically and analytically by determination of the degradation products and by the swelling behavior of the hydrogels. The degradation kinetics as observed from the various characterization techniques were distinctively different and depended on both the composition of the hydrogels and the degradation mechanism. Combining all the results, a qualitative understanding could be proposed for the degradation of the polymer networks of both types of hydrogels. The insight obtained can help the de.
Safety Assessment of Lactobacillus salivarius REN, a Probiotic Strain Isolated from Centenarian Feces

The aim of this study was to evaluate the oral safety of Lactobacillus salivarius REN, a probiotic isolated from the fecal samples of a healthy centenarian. BALB/c mice were respectively orally administered with 0, 3 × 10 8 , 5 × 10 9 , or 2 × 10 10 CFU/mouse daily for 28 days, or injected intraperitoneally with 5 × 10 9 CFU/mouse in a single dose, then killed at day 2 and day 5 after injection, respectively. The results indi-cated that oral administration of Lactobacillus salivarius REN had no adverse effects on body weight, food intake, hematological and serum biochemical parameters, and there was no treatment-associated bacterial translocation to the blood, liver, spleen, or kidney. Intraperitoneal injection caused bacterial translocation to the liver, spleen, and kidney, except blood, the translocation did not trigger illness or death. This study suggests Lactobacillus salivarius REN is likely to be safe for human consumption.
Thermal Behavior of Wood Slab Under a Truncated-Cone Electrical Heater: Experimental Observation

With regard to the significance of thermal decomposition and ignition of wood, a set of experiments were carried out to investigate the influence of the key factors on its thermal performances. The in-depth temperature rise, solid conversion, ignition time, and ignition temperature of wood were examined when the wood slab was subjected to the radiation from a truncated-cone electrical heater. Thermal decomposition of different species performs similarly under high heat fluxes. The vertically distributed vessels in an along-grain sample facilitate the evolution of produced volatiles, and the formed char skeleton could be easily damaged to cause “cracking” among the conjunctions of vessels. The horizontal vessels in the across-grain sample give a thermally stable structure, while more energy should be consumed to break the wall of vessels. This gives rise to the shorter endurance of flaming combustion for the along-grain samples. The lag effect of moisture content on temperature rise and ignition time is observed, producing the increasing ratio of 3 s/% for ignition time against moisture content.
1H and 13C NMR assignment of sodium chenodeoxycholate in aqueous solution. Polarization of bile salts steroid nucleus

1H and 13C NMR assignments of sodium chenodeoxycholate in aqueous solution were obtained for three different bile salt concentrations. 1H and 13C NMR chemical shifts of sodium chenodeoxycholate and deoxycholate show slight concentration dependence due to micelle formation. Opposite trends in chemical shifts changes for α‐ and β‐protons cause polarization of the steroid nucleus.
Nitrogen Fertilizer Equivalency of Sewage Biosolids Applied to Dryland Winter Wheat

Determining the N fertilizer equivalency or mineralization rates associated with continuous application of biosolids are paramount in estimating agronomic rates for various crops. We used 6 yr of field-study data from sewage biosolids application to dryland hard-red winter wheat (Triticum aestivum L., TAM107') to estimate the N fertilizer equivalency and mineralization rates of Littleton and Englewood (LIE) biosolids. We made three L/E biosolids and urea applications to two sites (Weld loam soil) using a dryland winter wheat summer-fallow management system. Biosolids rates were 0, 2.2, 4.4, 6.6, 8.8, and 11 dry Mg ha -1 while N fertilizer rates were 22, 44, 66, 88, and 110 kg N ha -1 ; we replicated all treatments four times. Using N uptake data, we found application of 1 dry Mg of L/E biosolids before each planting delivered an equivalent of about 8.2 kg N fertilizer. By contrast, estimates ranged from 6.2 to 6.7 kg fertilizer N Mg -1 LIE biosolids using the USEPA plant-available N calculations. We also calculated, from our field-study results and USEPA estimations, first-year mineralization rate ranges of 25 to 32%. In a companion greenhouse study, we found that a single application of biosolids provided an N response for only two wheat croppings. These approximations should help managers determine the agronomic rate for continuous biosolids additions to dryland winter wheat.
A new method for the prediction of Gibbs free energies of formation of phyllosilicates (10 Å and 14 Å) based on the electronegativity scale

The method for prediction of Gibbs free energies of formation, based on the parameter ΔGO=Mz+(clay) characterizing the oxygen affinity of the cation Mz+, on the smectites, considered as hydrated clay minerals, has been used for micas and brittle micas, and yielded underestimated values. This method of prediction can be improved by a new set of parameters ΔGO=Mz+(clay), characterizing the electronegativity of a cation in a specific site (interlayer, octahedral, tetrahedral in the 10 Å minerals), determined by minimizing the difference between experimental Gibbs free energies and calculated Gibbs free energies of formation from constituent oxides. By considering the crystal structure of 10 Å and 14 Å minerals, and assuming the same electronegativity of cations, ΔGO=Mz+(o), in the octahedral sheets, an attempt is made to determine the electronegativity of cations in the brucitic sheet, ΔGO=Mz+(b). The results indicate that this prediction method compared to other determinations, gives values within 0.25% of the experimentally-estim ated values. The relationships between ΔGO=Mz+(clay) corresponding to the electronegativity of a cation in the interlayer, octahedral, tetrahedral or brucitic sites and known ΔGO=Mz+(aq) were thus determined, allowing the determination of the electronegativity of transition metal ions and trivalent ions in each of the four sites and consequently contribute to the prediction of Gibbs free energies of formation of different micas and chlorites. Examples are given for low-Fe clinochlore whose solubility is measured experimentally and the results appear excellent when compared with experimental values.
Theoretical Simulation of AlN Nanocrystals

The periodic cluster model, a theoretical scheme recently developed in our laboratory, has been used, together with an atomistic pair potential energy model, to simulate AlN nanocrystals. The main advantages of this approach are a greatly reduced dimensionality and the ability to incorporate external pressure effects at the cost of neglecting geometric surface relaxation. The results suggest that small-size nanocrystals display graphitic-like layers, nonbuckled, as opposed to the buckled bulk wurtzite structure; buckling will dominate after a given, quite large, threshold. The surface tension, c/a ratio, and equation of state are examined with respect to variations on both pressure and nanocrystal size. It is found that, although the bulk modulus of the wurtzite-like phase is smaller (although decreasing with size) in nanocrystals than in the bulk, the nonbuckled phase displays a larger modulus, in agreement with the experiments. The transition pressure into the rocksalt-like phase increases with system s.
Consideration of uncertainty in modelling the behaviour of underground excavations

Uncertainties and variability are the rule when dealing with data from the natural environment such as in geomechanics. Thus, a reliable design approach must be able to consider uncertainties, to evaluate the probability of occurrence of a given scenario and to take measures to reduce the risk to an acceptable level: reducing risk can involve the narrowing of the uncertainty range (e.g. collection of additional data) and/or the spreading of the support capacity to support demand distributions (e.g. upgrading the support standard). In order to assess the effect of uncertainty, one needs probabilistic tools that allow the propagation of the uncertainty from the input parameters (e.g. rock mass strength, modulus) to the design criteria (e.g. magnitude of convergence, depth of yield zone). However, many probabilistic methods (e.g. Monte-Carlo simulations) are difficult to introduce in numerical code due to limitations in computing capacities. The alternative investigated in this paper is the point estimate method (PEM), a computing time efficient probabilistic approach. Despite the simplicity of the method, the results are in many situations satisfyingly accurate when comparing them with the output of Monte-Carlo simulation. Also some limitations of the method are highlighted in this paper, particularly when mixed behaviours occur. However, in general, when used with awareness of the assumptions and potential limitations, the PEM approach offers an attractive and very efficient way of considering uncertainty in FEM analyses. It should lead to a broader use of the probabilistic approach in the mining industry and a better assessment of the reliability level of the design of underground openings.
Functionalization Strategies for Protease Immobilization on Magnetic Nanoparticles

A comprehensive study on the general functionalization strategies for magnetic nanoparticles (MNPs) is presented in this work. Using well‐established techniques as well as modified protocols, the wide range of functional moieties grafted on γ‐Fe2O3 (maghemite) nanosurfaces include those of amine, aldehyde, carboxylic, epoxy, mercapto, and maleimide ends. Among the modified protocols are the one‐step water‐catalyzed silanization with mercaptopropyltrimethoxysilane, resulting in dense distal thiols, and the direct functionalization with a heterogeneous bifunctional linker N‐[p‐maleimidophenyl]isocynanate (PMPI). The former results in a protective Stöber type coating while simultaneously reducing the iron oxide core to magnetite (Fe3O4). The conjugation of trypsin, hereby chosen as model biomolecule, onto the differently functionalized MNPs is further demonstrated and assessed based on its activity, kinetics, and thermo‐/long‐term stability as well as reusability. Besides aqueous stability and ease in recovery by magnetic separation, the immobilized trypsin on MNPs offers superior protease durability and reusability, without compromising the substrate specificity and sequence coverage of free trypsin. The MNP‐based proteases can be used as valuable carriers in proteomics and miniaturized total analysis devices. The applicability of the functional surfaces devised in the current study is also relevant for the conjugation of other biomolecules beyond trypsin.
Atmospheric Photochemistry of Naphthalene: a Practical and Theoretical Approach

Abstract The reaction of naphthalene with the OH radical was studied in a 10 m3 smog chamber. Reaction products identified include 1,2-benzenedicarboxaldehyde, phthalic anhydride, phthalic acid, 1(3H)-isobenzofuranone, 1,4-naphthalenedione, 4-methyl-2H-1-benzopyran-2-one, 1-naphthol, 2-naphthol, 1-nitronaphthalene, 2-formylcinnamic acid, 2-nitronaphthalene, 4-nitro-1-naphthol, 2-nitro-1-naphthol, 1,4-naphthoquinone-2,3-epoxide, 2,4-dinitro-1-naphthol and 3-nitrophthalic anhydride. The presence of 2-formylcinnamic acid has been suggested by combined gas chromatography/mass spectrometry and its formation has been investigated and modeled via self consistent field, ab initio, Graphic Electronic Structures Molecular Modeling (GESMM).
Fatores antinutricionais da casca e da polpa desidratada de café (Coffea arabica L.) armazenadas em diferentes períodos

It was evaluated the caffeine contents of caffeine, tannins, lignin and silica in the hull and pulp of coffee of cultivars Catuai, Rubi, Mundo Novo. Pulp was obtained by moist pulping in a mechanical pulper and dried in the sun adjusted to 13% moisture. Materials were stored in raffia bag in environment free of moisture and ventilated with samplings every 90 days. The quadratic effect shown increased caffeine content along 360 day storage, this increase was of 11,7% along 12 months. Tannin content was reduced linearly along the storage. The values of tannin were of 2.77% compared with 1.70% in the materials without storage. The reduction was of 38.6% in one year period. Lignin contents were reduced linearly in 2.6% for lignin percentage in DM (11.7 to 11.4%) and 5.8% in the lignin percentage of NDF (10.4 to 9.8%) in the materials with no storage compared to 12-month storage. There was a significant difference between the hull and pulp for the variable silica. Increased value of silica in the hull, compared to the pulp may be due to the presence of parchment in this material, since this pulp does no possess it. The storage of hull and pulp for a 12-month period improves the qualities of these materials since it reduced tannin and lignin contents. The values of caffeine found are limiting in the use of great amounts of those materials for ruminants.
Structural Study of Lanthanide Complexes Formed with o-Vanillin Salicyloylhydrazone and o-Vanillin Paraanisidine

Abstract Ten lanthanide complexes (Ln=La, Ce, Pr, Nd, Sm, Gd, Eu and Dy) with the title ligands have been synthesised and characterised. The structure of these complexes are assigned on the basis of IR spectra, magnetic and thermal analysis data. The IR spectra indicate that o-vanillin paraanisidine (oVPA) is a bidentate ligand coordinating through azomethine N and phenolic O whereas o-vanillin salicyloylhydrazone (oVSH) is tridentate possessing ketonic O as an additional donor site. Involvement of anions (Cl−, Ac−) in coordination is explored. Electronic spectra indicate weak covalent nature of metal ligand bond and various parameters β, b½, η and δ have been evaluated.
Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer

Diphytanolphosphatidylcholine (DPhPC) is a lipid widely used in the study of membrane channel activity. Herein we report the results of a constant temperature (T=25 °C) and constant pressure (p=1 atm) molecular-dynamics (MD) simulation of a hydrated liquid crystal phase DPhPC bilayer. The simulated system consisted of a periodically replicated cell containing 64 lipid and 1792 water molecules. The system was monitored during a trajectory spanning more than one nanosecond. The resulting unconstrained area density per lipid agreed quantitatively with experimental data. The calculated bilayer profile and acyl chain order parameters also compared favorably with x-ray scattering and nuclear magnetic resonance (NMR) data.
Si-Associated Goethite in Hydrothermal Sediments of the Atlantis II and Thetis Deeps, Red Sea

The properties of Si-associated goethite from sediments in the Atlantis II and Thetis Deeps in the Red Sea have been investigated in order to determine the effect of Si on the mineral. Two types of morphologies dominate in most samples: multi-domain crystallites, probably due to elevated Na concentration in the initial brine from which the mineral had crystallized, and mono-domain, acicular crystals. Goethite crystals with elevated Si/Fe elemental ratios are usually smaller and poorly crystalline, exhibiting numerous crystal defects, whereas larger crystals with higher crystallinity have lower Si/Fe elemental ratios. The higher Si/Fe ratios in Atlantis II Deep goethites and the lower ratio in Thetis Deep goethites probably reflect the levels of Si concentration in the hydrothermal fluids from which goethite precipitated. At relatively low Si/Fe ratios, the major effect of Si is to retard growth of the crystallites, but only a small number of defects are formed. At high Si/Fe ratios the defect concentration affects the properties of the crystals, as observed with Mössbauer spectroscopy. The Si association with goethite affects crystallinity and crystal size as indicated by X-ray diffraction, infrared spectroscopy and high-resolution transmission electron microscopy.
New Determination Scheme of p‐Aminophenol by MnO2 Modified Electrode Coupled with Flow Injection Analysis

New determination scheme of p-aminophenol by using MnO2 as a preoxidant is demonstrated in this work. In the flow injection system, the p-aminophenol is oxidized to quinoneimine by MnO2 at up-stream, which can be detected at a suitable reductive potential. After optimization, the linear range of PAP is started from 1 μM to 30 μM (R2=0.999), the estimated detection limit (S/N=3) is 0.28 μM. Two real samples are studied and excellent recoveries are achieved by using standard addition method.
Potential of Aquatic Macrophytes for Removing Contaminants from the Environment

The role of both terrestrial and aquatic plants in phytoremediation of various contaminants is well established. Phytoremediation has been successfully implemented at different locations, including military sites, agricultural fields, industrial units, mine tailings, and sewage and municipal wastewater treatment plants, with efficient capacity for removing various organic and inorganic pollutants through processes such as extraction, degradation, or stabilization. Aquatic macrophytes represent a diverse group of plants with an immense potential for removal/degradation of variety of contaminants, including heavy metals, inorganic/organic pollutants, radioactive wastes, and explosives. The present review emphasizes the role of aquatic macrophytes in phytoremediation technologies with due importance to each group irrespective of being free-floating, submerged, or emergent. Realizing the exorbitant abilities of aquatic macrophytes, their suitability for wider use in phytoremediation technologies including constructed wetlands is emphasized.
A numerical assessment of rough surface scattering theories: Horizontal polarization

We present a numerical evaluation of the regime of validity for various rough surface scattering theories against numerical results obtained by using the method of moments. The theories are the small perturbation method, the Kirchhoff approximation, the momentum transfer expansion, the two-scale expansion, and a new theory, which we call the unified perturbation method. Both the field and phase perturbation expansions for these theories are examined. It is outlined how all these theories can be derived in a unified manner starting with the extinction theorem. We consider the contribution of each theory up to second order in the perturbation expansion for the surface current. The rough surfaces considered are oceanlike surfaces, which exhibit height power law spectra.
Effect of hydration layer and surface wettability in enhancing thermal conductivity of nanofluids

In a molecular dynamics study of water based nanofluids, we show that a hydration layer is formed at the particle-fluid interface, where the attraction or cohesive potential between the liquid molecules is dominant. In the hydration layer, the collision mode rather than the kinetic or potential mode is primarily responsible for the enhancement of thermal transport properties in nanofluids, as it results in more interactions. The thermal conductivity for a wetting particle is found to be higher than for a neutral or a nonwetting particle.
Temperature dependence of positron trapping at grain boundaries

Positron lifetime spectra were measured for fine-grained samples of the superplastic alloy Al - 5 wt% Ca - 5 wt% Zn at temperatures from 10 to 295 K. The lifetime attributed to annihilation from traps at the grain interfaces was found to increase with the temperature, while the corresponding intensity was observed to decrease. The quantitative analysis of the experimental results according to the diffusion-trapping model (Dupasquier et al 1993 Phys. Rev. B 48 9235) leads to the following conclusions: (a) the positron diffusion coefficient in the alloy matrix (a solid solution of Zn and Ca in Al) is limited by positron - phonon scattering as well as by positron - impurity interaction; (b) the phonon-associated term in the reciprocal of the diffusion coefficient is dominant at room temperature and scales at other temperatures with the same power law as holds for pure Al (Soininen et al 1990 Phys. Rev. B 41 6277); (c) the term associated with positron - impurity scattering is small except at very low temperatures, but the positron - impurity interaction seems to give a localization effect that is more important than the scattering; and (d) the specific trapping rate at the interface has a negative temperature dependence, as expected for trapping mediated by a precursor shallow state.
Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2

Liu and Siegbahn’s recent calculations on the potential energy surface start for H+H2 provide us with the most accurately known potential energy surface for any chemical reaction. We have made an accurate least‐squares fit to this surface which satisfies several criteria for use in scattering calculations, including essentially exact agreement with all saddle point properties and being reasonably compact. With eight nonlinear parameters and 15 linear parameters we fit all 267 ab initio points with a root‐mean‐square error of 0.17 kcal/mol and a maximum absolute deviation of 0.55 kcal/mol. The spherical average of the interaction potential is in good agreement with the recent experimental estimate of Gengenbach, Hahn, and Toennies.
Discrete and Continuous Approximations for Nanobuds

Both discrete and continuous approximations are employed to determine the join structure involved in the novel carbon nanostructure formed from a C60 fullerene and a carbon nanotube, namely a nanobud. First, following the methodology of the authors' previous work, using a least squares minimization procedure, discrete models are used to join a fullerene and a carbon nanotube by minimizing both the variation in the bond length and the variation in the bond angle. These purely geometrical approaches are closely related to the bonded potential energy method adopted by several authors. Second, by employing a calculus of variations technique, a continuous approximation to the nanobud is determined. In this case, there are also two models depending upon the sign of the curvature of the join profile. We find that the discrete and the continuous approximations are in reasonable overall agreement. However, there is no experimental or simulation data to determine which procedure gives the more realistic results.