Miracle-dz/UniFAR-FTUs huggingface dataset:
EXCRETION OF ACEBUTOLOL AND ITS MAJOR METABOLITE DIACETOLOL INTO INFANT BLOOD CIRCULATION AND THE BREAST MILK

Acebutolol (AC) is a chiral β-adrenergic blocking drug, which is useful clinically as the racemate in treating hypertension and is metabolized to an equipotent chiral metabolite, diacetolol (DC). In this paper we report a case of a 32 year old woman who was receiving AC during her pregnancy and lactating time for management of hypertension. The maternal plasma level and breast milk as well as cord blood collected to see whether the drug is transferred to the fetus through the mother stereoselectively. A stereospecific high-performance liquid chromatographic (HPLC) assay was used to measure the enantiomeric concentrations of AC and DC. AC and DC enantiomers are stereoselectively excreted into the milk, although the concentrations of DC enantiomers were higher than those of AC. AC concentrations were very low in both cord artery and vein samples four hours after taking the drug however, the stereoselective concentrations of metabolite, DC, was found in these samples. In conclusion, AC and DC enantiomers are excreted in human breast milk in concentrations much higher than that in maternal plasma. Furthermore, DC was found in the infant’s plasma indicating that accumulation of metabolite did occur in this infant.
New phenomena in minerals at high pressures

Abstract Increasing precision in high-pressure single-crystal diffraction experiments has resulted in the detection of a number of apparent phase transitions at high pressures that are not accompanied by any detectable symmetry change. Such “Isosymmetric Transitions” have been detected mostly in complex framework structures with large degrees of internal structural freedom. The experimental evidence for such transitions in two minerals, orthopyroxene and anorthite, is reviewed and discussed.
Field-dependent injection in HDPE

The interpretation of measurements of the isothermal surface potential kinetics of corona-charged high density polyethylene (HDPE) requires the knowledge of the field strength dependence of the injection process. A method for determining the injection parameter ϱ0 by the analysis of the surface potential decay after repeated charging of an individual sample is presented. The resulting field dependence ϱ0(E0) is found to be non-linear and can be explained by the trap filling kinetics. The determination of ϱ0(E0) allows to estimate the field dependence of the charge carrier mobility and contributes to the explanation of the cross-over effect observed with PE. Fur die Interpretation von Messungen der isothermen Oberflachenpotentialkinetik an Korona-geladenem Polyethylen hoher Dichte (HDPE) ist die Kenntnis der Feldstarkeabhangigkeit des Injektionsprozesses erforderlich. Es wird eine Methode vorgestellt, mit der es gelingt den Injektionsparameter ϱ0 aus der Entladekinetik nach wiederholter Aufladung ein und derselben Probe zu ermitteln. Die gefundene Feldstarkeabhangigkeit ϱ0(E0) ist nichtlinear und als Resultat der Trapfullungskinetik interpretierbar. Die Kenntnis von ϱ0(E0) ermoglicht die Bestimmung der Feldstarkeabhangigkeit der Ladungstragerbeweglichkeit und hat Konsequenzen fur die Erklarung des am PE beobachteten cross-over-Effektes.
Sorption and microbial degradation of naphthalene in soil-water suspensions under denitrification conditions

The microbial degradation of naphthalene under denitrification conditions in soil-water suspensions was dependent on solute partitioning between soil and water. Soil-associated naphthalene was in equilibrium with aqueous-phase solute, with the rate of naphthalene degradation being mixed order with respect to aqueous concentration. The rate of degradation was modeled by coupling Michaelis-Menten kinetics for aqueous-phase solute with an intraaggregate radial diffusion model for naphthalene sorption and desorption with soil. It was shown by modeling and confirmed by experiment, for the soil suspension particle sizes employed in these tests, that the naphthalene sorption-desorption process was reversible and rapid compared to the rate of microbial degradation. The maximum rate of microbial degradation was proportional to the soil-to-water ratio and independent of nitrate concentration for initial nitrate concentrations greater than several hundred micrograms per gram of soil. Nitrate reduction was described by utilizing the total mass removal of naphthalene and a stoichiometric conversion factor. A coupled solute desorption-degradation model is presented for microbial degradation of hydrophobic organic compounds that are desorbed from porous soil aggregates, assuming sorbed solute is inaccessible to microorganisms and that the rate of solute release from the solid is rapid compared to the rate of retarded intraaggregate diffusion.
Flow Activation Volume in Composites of Polystyrene and Multiwall Carbon Nanotubes with and without Functionalization

A new experimental protocol for the evaluation of the flow activation volume is proposed. It is based on step-shear experiments carried out on polymer melts. The flow activation volume evaluated agrees with the volume of a tube confining the chain, and is the same for the polymer melt and its composites with as received and functionalized carbon nanotubes. The functional groups bonded to the carbon nanotubes surface facilitate the polymer melt flow, eliminating the solid-like behavior in the high temperature flow region. A model for the morphology of polymer melts with carbon nanotubes is discussed. Polymer–nanotube interaction energies are discussed and the relaxation time of these interactions is estimated. The link between the solid-like behavior at the flow region and the strong shear thinning observed for the carbon nanotube composites is explained analyzing the different response to shear flow of each of the three networks considered by a model for the morphology of these composites.
New applications of the jellium model for the study of atomic clusters

Application of the jellium model for investigation of the electronic structure and photoionization of metal clusters and fullerenes is discussed. The valence electrons are considered either within the Hartree-Fock and the local density approximations. The random phase approximation is utilized to account for the many-electron correlations in the response of a system to an external field. It is shown that the photodetachment cross section and photoelectron angular distribution in metal cluster anions are described reasonably well within the jellium model. Its application to fullerenes requires the use of corrections for a better description of the ground state electron density.
Modification of solvent rotational dynamics by the addition of small molecules or polymers

We address the general problem of how the addition of a solute to a solvent affects the rotational dynamics of the solvent. New experimental results for two types of systems are presented. In the first set of experiments, the solute is a macromolecule (polystyrene, polyisoprene, or polybutadiene) and the solvent is toluene. In the second set of experiments, a mixture of two small molecules (1-methylcyclohexane and 1-chloronaphthalene) is studied. For this mixture the dynamics of both components are monitored across the entire composition regime. Consistent with our previous work, we find that the effect of the solute on the solvent dynamics is related to the difference in time scales between solvent and solute reorientational motion. A simple hydrodynamic model which explains this result is presented
Can Reaction Mechanisms Be Proven

Organic chemistry textbooks commonly teach that reaction mechanisms can never be proven. We argue that this is an outdated philosophy of science that does not accurately describe the practice of chemistry today. Chemists obtain evidence to confirm their theories, not merely to refute them, and have accumulated an impressive body of mechanistic knowledge over the decades. Progress has accelerated in recent years because of technological advances that allow reaction intermediates to be observed directly. Yet textbooks continue to teach that mechanisms can only be proven false. Not only does this approach fail to reflect current practice, it also limits the possibilities for new generations of chemists by denying the value of supporting evidence. Students should be open to the option of designing experiments to confirm a mechanistic proposal and not be constrained by a theoretical approach that maintains that only falsifying experiments have value. Chemists should be free to use evidence to either support or.
Utilization of NMR spectroscopy to study biological fluids and metabolic processes: Two introductory activities

This work describes two activities designed to introduce students into the use of NMR spectroscopy for the analysis of biological fluids. In the first activity, 1H spectra of common beverages are acquired and analyzed to identify their most abundant constituents based on computer-aided comparison against known spectra of metabolites. In the second activity, the utilization of glucose by yeast is followed by collecting 1H spectra over time, and the evolution of substrates and products is analyzed. The possibility of tailoring these activities to different levels and course scopes is discussed, together with potential alternative experiments and analyses. (c) 2012 Wiley Periodicals, Inc. Concepts Magn Reson Part A 40A: 171178, 2012.
Molecular dynamics simulation of thread break-up and formation of droplets in nanoejection system

This study investigated nanojet processes by a non-equilibrium molecular dynamics simulation. The phenomena of liquid thread break-up and droplet formation were simulated by compressing liquid propane molecules with various compressing velocities. Properties' distributions show that, at the nanoscale, density and pressure were neither uniform nor continuous during the ejection process. Shear heating phenomena were found in the contact area of the nozzle channel. A linear relationship between the length of liquid threads and the compressing velocity was also found in this study. The results from different trials using various compressing velocities show that higher compressing velocities in nanojet processes result in longer liquid thread lengths and liquid molecules with higher energy levels. Therefore, the ejection process is more unstable, resulting in an increase in the number of evaporating molecules and satellite droplets. Results that illustrate various features are presented to aid in the comprehension of the nanojet processes.
Programming nanoparticle aggregation kinetics with poly(MeO2MA-co-OEGMA) copolymers

The ability to exert active control over the kinetic processes associated with dispersion stability is appealing for applications ranging from precision sensing to materials processing. Here, we demonstrate programmable aggregation dynamics using a system of gold nanoparticles sterically stabilized with a thermoresponsive copolymers consisting of di(ethylene glycol) methyl ether methacrylate (x = MeO2MA) and poly(ethylene glycol) methyl ether methacrylate (y = OEGMA). The copolymer ratio (x : y) dictates macromolecule hydrophilicity enabling control of the physicochemical properties of these nanoparticles through external stimuli such as temperature and ionic strength. A detailed characterization of these polymers and the variables used to control their physicochemical properties are presented. We determine the initial aggregation rate constants (k11), a widely adopted measure of nanoparticle stability, of Au@(MeO2MAx-co-OEGMAy) NPs as a function of co-polymer composition, ionic strength, and temperature. For NPs functionalized with a distinct ratio of copolymers (x : y), we observed the onset of measureable aggregation at especially high ionic strengths, normally >300 mM NaCl. While holding copolymer ratio constant, we observed a two order of magnitude increase in aggregation rate constants over less than 300 mM increase in NaCl concentration, 3.0 × 10−20 m3 s−1 < k11 < 2.0 × 10−18 m3 s−1. The results highlight the impact of the polymer structure and its interaction with the media on the swelling behavior and kinetic stability of core–shell thermoresponsive nanoparticles. We compare the inverse stability ratio, W−1, to a theoretical reversible association model in order to extract the underlying thermodynamics associated with interfacial hydration as a function of the co-polymer ratio and stimulus fields.
Dye-sensitized solid state photovoltaic cell based on composite zinc oxide/tin (IV) oxide films

Dye-sensitized fully solid state cells having the structure of rough n-type semiconductor film comprising zinc and tin(IV) oxide/Ru-bipyridyl complex/p-CuI are found to generate high short-circuit photocurrents and open-circuit voltages in contrast to the cells of same type made with a single oxide (tin(IV) or zinc). The mechanism involved is explained as suppression recombinations of photogenerated carriers and dye ions resulting from interparticle charge transfer.
The effect of soil type on phosphorus sorption capacity and desorption dynamics in Irish grassland soils

Abstract. The phosphorus (P) sorption and desorption dynamics of eleven major agricultural grassland soil types in Ireland were examined using laboratory techniques, so that soils vulnerable to P loss might be identified. Desorption of P from soil using the iron‐oxide paper strip test (Pfeo), water extractable P (Pw) and calcium chloride extractable P (Pcacl2) depended on soil P status in all soils. However, soil types with high organic matter levels (OM), namely peat soils (%OM >30), had lower Pfeo and Pw but higher Pcacl2 values compared to mineral soils at similar soil test P levels. Phosphorus sorption capacity remaining (PSCr) was measured using a single addition of P to soils and used to calculate total P sorption capacities (PSCt) and degree of P saturation (DPS). Phosphorus sorption capacities correlated negatively with % OM in soils indicating that OM may inhibit P sorption from solution to soil. High organic matter soils exhibited low P sorption capacities and poor P reserves (total P, oxalate extractable P) compared to mineral soils. Low P sorption capacities (PSCt) in peat soils were attributed to OM, which blocked or eliminated sorption sites with organic acids, therefore, P remained in the soil solution phase (Pcacl2). In this work, peat and high organic matter soils exhibited P sorption and desorption characteristics which suggest that these soils may not be suitable for heavy applications of manure or fertilizer P owing to their low capacities for P sorption and storage.
ANTIOXIDANT ACTIVITY AND TOTAL PHENOLIC CONTENTS IN PEEL AND PULP OF CHINESE JUJUBE (ZIZIPHUS JUJUBA MILL) FRUITS

ABSTRACT Total phenolic contents in peel and pulp of the fruits of three Chinese jujube cultivars (Ziziphus jujuba cv. mayazao, Z. jujuba cv. dongzao and Z. jujuba cv. yuanzao) were determined. The antioxidant activities in peel and pulp of the jujube fruits were measured by different methods, including 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging capacity, ferric reducing antioxidant power (FRAP) and Trolox equivalent antioxidant capacity (TEAC). The total phenolic content in peel was five to six times higher than that in the pulp of all the three cultivars. The phenolics contents in the jujube were different with cultivars. The EC50 (Concentration of lyophilized samples needed to decrease the initial DPPH radical concentration by 50%), FRAP and TEAC values of the peel and pulp were remarkably correlated to their total phenolic contents (R = −0.922, R = 0.985 and R = 0.997, respectively). The results indicated that the high capacity of antioxidant of Chinese jujube fruit could be attributed to the high phenolic contents in the fruit. PRACTICAL APPLICATIONS There was an expanding quest surrounding the use of antioxidant because they have the capacity to protect from the damage because of free radicals and reactive oxygen species. However, the safety of synthetic antioxidant was challenged. Much attention has been focused on the use of natural antioxidant. Interest in food phenolics had increased greatly because of their antioxidant and possible promoting-health role in human health. In this study, total phenolic contents and antioxidant capacities in vitro of Chinese jujube (Ziziphus jujuba Mill) peel and pulp were researched. The work would help to explore a natural antioxidant for possible application in food and dietary supplemental products for health promotion.
Infrared Spectroscopic Studies of the Hydrolysis Reaction During Leaching of Heavy‐Metal Fluoride Glasses

In this work, the interfacial reactions of heavy-metal fluoride glasses with water have been investigated by Fourier transform infrared spectroscopy. High dilution and stirring conditions were maintained to prevent any influence of pH drift and reprecipitation. From comparisons of the integrated absorption peak areas for the O-H stretching and H-O-H bending vibrations in the glass with those for molecular water, the contributions of metal hydroxyls formed in the corrosion layer can be separated from the total O-H band. The comparison between the infrared spectra for leached samples and hydroxides of the glass components show the presence of Zr-OH and La-OH groups in ZrF4-based glasses after leaching and drying and of Th-OH groups in ThF4 glass, indicating the existence of F. -/OH- ion exchange between the glass surface and water.
CVD of Al2O3 Thin Films Using Aluminum Tri-isopropoxide†

A stagnation point cold-wall reactor was used for the CVD of corundum alumina (alpha-Al2O3) on metallic substrates. Depositions were carried out under low pressure using the thermally induced pyrolytic oxidation of aluminum tri-isopropoxide (ATI). The effects of the substrate temperature (300-1080degreesC) and the total pressure (50-250 mbar) on the growth rate and morphology of the deposits were investigated. An excess of oxygen facilitates the formation of dense alumina films. Precursor depletion was prevented using high gas velocity, low ATI concentration, and a high temperature gradient. X-ray diffraction (XRD) analysis provided evidence of corundum alumina deposition at substrate temperatures above 1000degreesC.
‘I was fully consenting’: sexual violence voiced by an adolescent girl

In this article, I study how an adolescent girl with an institutional background voices her previous experiences of a statutory sex crime relationship. The data were generated during 2013–2017 and analysed using the Listening Guide method in order to find different contrapuntal and situated voices and contextual layers from the girl’s story.The results indicate that different temporal, situational and contextual aspects can be part of the perceptions of sexual consent and abuse. Furthermore, the impression and experiences of being cared for in an abusive relationship interrelate in how the abusive sexual experiences are voiced even after a long period of time. A concept of abusive illusion of care was introduced to describe one of the aspects related to this phenomenon and it was suggested that it should be included in Jenny Pearce’s social model of abused consent.It is proposed that sexual consent could be approached as a situated and contextualised issue and from the perspective and recovery process of the victim; and, as such, an ongoing and proceeding negotiation on consent should also be allowed afterwards. In addition, new and caring ways of creating safe connections in order to confront sexual violence without silencing any voices are needed.Key messagesMore nuanced knowledge is needed about especially vulnerable adolescent girls polyphonic voices about sexual consent and its connection to temporal experiences of caring.Sexual consent could be considered as an ongoing and proceeding negotiation which takes into account situational and contextual aspects.
Characterization and sorption properties of Aspergillus niger waste biomass

The structure and the biosorption properties of fungal biomass of Aspergillus niger originated from citric acid fermentation industry was investigated. This waste biomass, produced in high quantity in carefully controlled industrial processes, has certain favourable characteristics that may be improved for its usefulness. In environmental chemistry, it is known for the removal of heavy metals cations. In this work, different alkaline treatments (1M NaOH/20°C/24 h and 10M NaOH/107°C/6 h) were used to evaluate the dependence of sorption properties of biomass on the cell wall composition. The biosorption was studied by the batch method, with the biomass concentration of 1 g/l, at pH 6. The adsorption of lead was more effective than that of cadmium. The biosorption capacity was evaluated using the biosorption isotherm derived from the equilibrium data. At pH 6, the maximmum lead biosorption capacity estimated with the Langmuir model was 93 mg/g dry biomass.
Henry's law constant, volatilization rate, and aquatic half-life of octamethylcyclotetrasiloxane

The undimensioned Henry's law constant (Hc) and volatilization rate constant ( ) of the silicone fluid octamethylcyclotetrasiloxane (OMCTS) were determined experimentally. The grand mean Hc for five experiments conducted under dynamic conditions with initial concentrations ranging from 4 to 50 μg/L (20 °C; 48-h equilibration period) was 3.4 ± 1.37. An Hc of >17 was observed under kinetically limited, static conditions where equilibrium was not reached in 96 h. Hc increased about 10-fold when humic acids were added to OMCTS test solutions, suggesting typical environmental cosolutes will increase the Henry's law constant for OMCTS. The measured volatilization/re-aeration ratio ( ) for OMCTS was 0.57, a value similar to that measured for trichloroethylene (0.57) and benzene (0.56), indicating that OMCTS will readily volatilize from water.
Aromatic Plants of Yugoslavia. III. Chemical Composition of Essential Oils of Achillea abrotanoides (Vis.) Vis., A. clypeolata Sibth. & Sm., A. depressa Janka and A. stricta Schleicher et Koch

Abstract Using GC and GC/MS, in the analysis of the essential oils of Achillea abrotanoides, A. clypeolata, A. depressa and A. stricta, 36, 30, 43 and 39 constituents were identified and determined, respectively. The main components of the oil of A. abrotanoides were β-thujone (16.8%), pinocarvone (15.6%) and 1,8-cineole (11.3%). The prevailing compounds in the oils of A. clypeolata and A. depressa were 1,8-cineole (38.6% and 24.1%) and camphor (19.9% and 38.7%). In the oil of A. stricta prevailed camphor (23.7%), borneol (17.3%) and 1,8-cineole (14.1%).
Antibacterial Activity of synthesized Copper Oxide Nanoparticles using Malva sylvestris Leaf Extract

The use of plant leaves extract in the biosynthesis of nanostructured materials can be eco-friendly, non-toxic and cost effective approach. In this paper, we report a facile and green synthesis of copper oxide nanoparticles using Malva sylvestris leaf extract. The biosynthesized copper oxide nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), X-ray diffraction (XRD) and UV-vis spectroscopy. The particles are crystalline in nature with average size 14 nm. The morphology of the copper oxide nanoparticles can be controlled by tuning the amount of Malva sylvestris leaf extract and copper ions. The synthesized CuONPs are highly stable and have significant effect on both Gram