Miracle-dz/UniFAR-FTUs huggingface dataset:
Optimization the solid-state electrolytes for dye-sensitized solar cells

The dye-sensitized solar cell (DSC) as a low price photovoltaic technology has attracted widespread attention in recent years. During its progress to practical application, replacement of the liquid electrolytes by solid-state ones has been found to be necessary. Alternative solid-state electrolytes have thus been developed. This review deals with the recent progress of different solid-state electrolytes on DSCs. In particular, representative examples are highlighted with the results of our solid-state composite electrolytes based on addition compounds.
Phenolics in White Free Run Juices and Wines from Penedès by High-Performance Liquid Chromatography: Changes during Vinification

A precise and sensitive HPLC method, with diode array detection, for phenolic compounds in white juices and wines is presented. Eighteen of these phenolics have been identified and quantitated in white free run juices and 19 in white wines. Identification of benzoic acids was confirmed by GC/MS. The only flavonol detected, quercetin 3-glucuronide, was identified by TLC and electrospray (ESI) techniques. Levels of the trans- and cis-hydroxycinnamic acids, flavonoids, and benzoic acids present in white juice and wine are reported. Hydroxycinnamates were the major phenols; among them, trans-caftaric, trans-coutaric, and cis-coutaric were the predominant. The cis-coutaric represented a substantial percentage in the total amount of phenols. Flavonoids were present at low concentration, and benzoic acids were the minor compounds. During white vinification, a significant decrease in the phenolic compounds present in free run juice was observed, mainly caused by the hydroxycinnamic acids. Keywords: Phenolics; HPL.
Formation of basal plane fiber‐textured Ti2AlN films on amorphous substrates

The synthesis of fiber‐textured Ti2AlN(0001) films on SiO2 was characterized by in‐situ and ex‐situ X‐ray scattering and Rutherford backscattering spectrometry. Ti2AlN was formed by solid‐state reaction between sequentially deposited Ti and AlN layers. A deposition at 275 °C yields a Ti(0001) out‐of‐plane orientation which is maintained for the following AlN(0001)/Ti(0001) layers. Annealing to 600 °C yields AlN decomposition and diffusion of Al and N into Ti, with consecutive transformation into Ti3AlN(111) and Ti2AlN(0001) plus AlN residuals. Despite preferred Ti2AlN(0001) out‐of‐plane orientation, the in‐plane distribution is random, as expected from the self‐organized pseudo‐epitaxial growth. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
EFFECTS OF CHANGES IN THE STRUCTURE OF ENKEPHALINS AND OF NARCOTIC ANALGESIC DRUGS ON THEIR INTERACTIONS WITH μ‐ AND δ‐RECEPTORS

1 The activity pattern of analogues of the enkephalins was determined in four parallel assays, the inhibition of the electrically evoked contraction of the guinea‐pig ileum and mouse vas deferens at 36°C and the inhibition of [3H]‐naltrexone and [3H]‐leucine‐enkephalin binding at 0 to 4°C in homogenates of guinea‐pig brain. 2 The activity pattern was best characterized by the ratio of the potency in the guinea‐pig ileum to that in the mouse vas deferens (G.p.i./M.v.d.) and the ratio of the potency in inhibiting [3H]‐naltrexone binding to that in inhibiting [3H]‐leucine‐enkephalin binding (Nal/Leu). 3 The enkephalins had low G.p.i. /M.v. d. (0.02 to 0.09) and low Nal/Leu (0.05 to 0.18) ratios whereas the corresponding values for morphine were 7.0 and 7.5. 4 Analogues obtained by substituting d‐Ala for Gly2and d‐Met or d‐Leu for l‐Met5or l‐Leu5showed only minor changes in G.p.i. /M.v. d. (0.01 to 0.11) and in Nal/Leu (0.06 to 0.13) ratios. 5 Analogues in which resistance to enzymatic degradation was brought about by amidation of the C‐terminal carboxylic group or methylation of the amino group of tyrosine or both modifications, had G.p.i. /M.v. d. ratios of 1.2 to 5.5 and Nal/Leu ratios of 0.5 to 21. High values (2.1 and 3.4) were found for the potent antinociceptive analogue of Sandoz, Tyr‐d‐Ala‐Gly‐NCH3Phe‐Met(O)‐ol. 6 In the mouse vas deferens, some of the analogues with high G.p.i. /M.v. d. and Nal/Leu ratios were tested for antagonism by naloxone and found to require less than the high concentration needed for the natural enkephalins. C57/BL mice, which have a lowered sensitivity to morphine but a normal response to peptides with low G.p.i. /M.v. d. and Nal/Leu ratios, had a lowered sensitivity to analogues with high ratios. 7 In the alkaloid‐like series of narcotic analgesic drugs, ketobemidone, levorphanol, methadone, etorphine and the antagonist Mr 2266 had lower Nal/Leu ratios (1.0 to 2.8) than morphine, normorphine, naloxone and naltrexone (8 to 12). 8 It would appear that compounds with low G.p.i. /M.v. d. and Nal/Leu ratios interact mainly with δ‐receptors in the brain and peripheral nervous system while compounds with high ratios interact mainly with μ‐receptors. For antinociceptive action μ‐receptors may be more important than δ‐receptors.
Thermal formation of mesoporous single-crystal Co3O4 nano-needles and their lithium storage properties

In this work, we report the simple solid-state formation of mesoporous Co3O4 nano-needles with a 3D single-crystalline framework. The synthesis is based on controlled thermal oxidative decomposition and re-crystallization of precursor β-Co(OH)2 nano-needles. Importantly, after thermal treatment, the needle-like morphology can be completely preserved, despite the fact that there is a large volume contraction accompanying the process: β-Co(OH)2 → Co3O4. Because of the intrinsic crystal contraction, a highly mesoporous structure with high specific surface area has been simultaneously created. The textual properties can be easily tailored by varying the annealing temperature between 200–400 °C. Interestingly, thermal re-crystallization at higher temperatures leads to the formation of a perfect 3D single-crystalline framework. Thus derived mesoporous Co3O4 nano-needles serve as a good model system for the study of lithium storage properties. The optimized sample manifests very low initial irreversible loss (21%), ultrahigh capacity, and excellent cycling performance. For example, a reversible capacity of 1079 mA h g−1 can be maintained after 50 cycles. The superior electrochemical performance and ease of synthesis may suggest their practical use in lithium-ion batteries.
Effect of high‐pressure freezing on plant microfilament bundles

Cell structures, particularly cytoskeletal elements, of tobacco (Nicotiana tabacum L. Var. Maryland Mammoth) leaf tissues were studied after high‐pressure freezing and freeze substitution. In general, the freezing quality was superb and all organelles including microtubules, single microfilaments and microtubule‐associated microfilaments were well preserved. However, when compared with those frozen with a propane jet freezer, the microfilament bundles in high‐pressure frozen cells often had a frayed or loosened appearance. We suggest that such an appearance is an artefact, presumably caused by the high pressure developed prior to freezing.
Simulation of water supply and water demand in the valley of Seybouse (East Algeria)

AbstractThe Seybouse river basin is subject to extreme and increasing water scarcity. Management of water resources in the basin is closely intertwined with use conflicts in the region. A fast growing population and expanding agricultural and industrial sectors create demands for new water resources. In this research, a microcomputer model, the water evaluation and planning system (WEAP), has been developed for simulating current water balances and evaluating water management strategies in the Annaba region. WEAP treats water demand and supply issues in a comprehensive and integrated fashion. The scenario approach allows flexible representation of the consequences of alternative development patterns and supply dynamics. This research then describes four alternative water supply scenarios for the Seybouse valley: increased use of treated wastewater in irrigation, climate change, and two combined scenarios—climate change with increasing reuse and altered patterns of agriculture to compute the impact on the .
Applications of activation energy and transition state theory for nucleos(t)ides and furanose helix puckering interactions in aqueous medium from 288.15 to 298.15 K

Density ρ/103 kg m−3, viscosity η/10−1 kg m−1 s−1 and surface tension γ/N m−1 of nucleosides (2-deoxy adenosine (DOA), thymidine (TMD)), nucleotides (guanosine monophosphate (GMP), adenosine triphosphate (ATP)) and their integral furanose sugar, 2-deoxy ribose (DOR) solutions have been measured at three different temperatures. The ρ values were used for apparent molal volume (V χ /10−6 m3 mol−1), η and γ calculations; η fitted in extended Jones–Dole equation for B/kg mol−1 and D/(kg mol−1)2 coefficients. The γ and V χ were regressed against molality, m for limiting surface tension, γ0 and apparent molal volume, at m → 0. Partial molal volume ( ) of water calculated from ρ values. Free energy of activation of viscous flow ( /kJ mol−1) per mol of solvent was calculated from η0 and and of solution from B and , and of dropwise flow of biomolecules from γ0 and values. The and depict a state of activation energy for structure making and breaking of solvent. The B and γ0 values are used to calculate transition state functions, − and ≥ 0 or ≤ 0 for critical state molecular optimization to explain positive transitions of interacting heteromolecules. The , and are found to be negative inferring biomolecules as water structure breakers.
Inherently chiral calix[4]arenes with planar chirality: two new entries to the family

Abstract The synthesis of two new inherently chiral calix[4]arenes (ICCs, 1 and 2), endowed with electron-rich concave surfaces, has been achieved through the desymmetrization of a lower rim distal-bridged oxacyclophane (OCP) macrocycle. The new highly emissive ICCs were resolved by chiral HPLC, and the enantiomeric nature of the isolated antipodes proved by electronic circular dichroism (CD). Using time-dependent density functional calculations of CD spectra, their absolute configurations were established. NMR studies with (S)-Pirkle’s alcohol unequivocally showed that the host-guest interactions occur in the chiral pocket comprehending the calix-OCP exo cavities and the carbazole moieties.
Computational band-structure engineering of III–V semiconductor alloys

Accurate band structures of binary semiconductors AB (A=Al, Ga, In and B=P, As, Sb) and selected ternary III–V semiconductors were calculated using an all-electron screened exchange approach within the full potential linearized augmented plane-wave method. Fundamental band gaps and Γ–L and Γ–X separations in higher-lying conduction bands are predicted with an accuracy of a few tenths of 1 eV. Screened exchange also performs better than the local density approximation for calculating conduction-band effective masses. Highly n-doped InPAs materials with compositions near InP0.2As0. 8 offer lower effective masses, greater optical band-gap shifts, and potentially higher electron mobility than n-doped InGaAs materials with comparable band gaps.
Non-thermal atmospheric pressure HF plasma source: generation of nitric oxide and ozone for bio-medical applications

A new miniature high-frequency (HF) plasma source intended for bio-medical applications is studied using nitrogen/oxygen mixture at atmospheric pressure. This plasma source can be used as an element of a plasma source array for applications in dermatology and surgery. Nitric oxide and ozone which are produced in this plasma source are well-known agents for proliferation of the cells, inhalation therapy for newborn infants, disinfection of wounds and blood ozonation. Using optical emission spectroscopy, microphotography and numerical simulation, the gas temperature in the active plasma region and plasma parameters (electron density and electron distribution function) are determined for varied nitrogen/oxygen flows. The influence of the gas flows on the plasma conditions is studied. Ozone and nitric oxide concentrations in the effluent of the plasma source are measured using absorption spectroscopy and electro-chemical NO-detector at variable gas flows. Correlations between plasma parameters and concentrations of the particles in the effluent of the plasma source are discussed. By varying the gas flows, the HF plasma source can be optimized for nitric oxide or ozone production. Maximum concentrations of 2750 ppm and 400 ppm of NO and O3, correspondingly, are generated.
Oxidation-induced stacking faults and related grown-in oxygen precipitates in nitrogen-doped Czochralski silicon

In this paper, we investigate oxidation-induced stacking faults (OSFs) and related grown-in oxygen precipitates of nitrogen-doped Czochralski (NCZ) silicon. The samples were oxidized at 1150 °C or were annealed under different conditions. It was found that OSFs with different densities in the NCZ silicon distributed not only in the OSF-ring region, but also in the inner region of the ring. Furthermore, the OSF ring was extended by nitrogen doping. In addition, the investigation of oxygen precipitates indicates that nitrogen changes the size and density distribution of grown-in oxygen precipitates in the OSF-ring and void regions of the NCZ silicon during crystal growth, and therefore the OSF behaviour is changed. Based on the experimental facts, in particular we discuss the mechanism of nitrogen affecting the distribution of OSFs in different regions.
A simplified analytical model for dc plasma spray torch: influence of gas properties and experimental conditions

A simplified analytical model is proposed to evaluate some characteristics of the arc jet generated with a dc plasma torch, in the restricted area of atmospheric plasma spraying conditions. The plasma inside the anode nozzle is considered as stationary and is divided into the arc column and a surrounding cold layer which electrically insulates the plasma from the nozzle wall. Radiation and processes related to the arc attachment at the electrodes are not explicitly taken into account. Heat conduction is evaluated by using Kirchoff's potential, which is described, as it is done also for the electrical conductivity, as a function of the gas specific enthalpy instead of temperature. The model is used to calculate the specific enthalpy radial distribution. From that, and by introducing a mean isentropic coefficient, it is possible to calculate the axial velocity of the plasma jet at the nozzle exit and to evaluate the different pressure contributions. The comparison between predicted and previously measured plasma jet velocities shows good agreement for various experimental conditions.
Free Volume and Entropy in Condensed Systems III. Entropy in Binary Liquid Mixtures; Partial Molal Entropy in Dilute Solutions; Structure and Thermodynamics in Aqueous Electrolytes

The ideas of the first and second papers in this series, which make it possible to interpret entropy data in terms of a physical picture, are applied to binary solutions, and equations are derived relating energy and volume changes when a solution is formed to the entropy change for the process. These equations are tested against data obtained by various authors on mixtures of normal liquids, and on solutions of non‐polar gases in normal solvents. Good general agreement is found, and it is concluded that in such solutions the physical picture of molecules moving in a ``normal'' manner in each others' force fields is adequate. As would be expected, permanent gases, when dissolved in normal liquids, loosen the forces on neighboring solvent molecules producing a solvent reaction which increases the partial molal entropy of the solute.Entropies of vaporization from aqueous solutions diverge strikingly from the normal behavior established for non‐aqueous solutions. The nature of the deviations found for non‐polar solutes in water, together with the large effect of temperature upon them, leads to the idea that the water forms frozen patches or microscopic icebergs around such solute molecules, the extent of the iceberg increasing with the size of the solute molecule. Such icebergs are apparently formed also about the non‐polar parts of the molecules of polar substances such as alcohols and amines dissolved in water, in agreement with Butler's observation that the increasing insolubility of large non‐polar molecules is an entropy effect. The entropies of hydration of ions are discussed from the same point of view, and the conclusion is reached that ions, to an extent which depends on their sizes and charges, may cause a breaking down of water structure as well as a freezing or saturation of the water nearest them. Various phenomena recorded in the literature are interpreted in these terms. The influence of temperature on certain salting‐out coefficients is interpreted in terms of entropy changes. It appears that the salting‐out phenomenon is at least partly a structural effect. It is suggested that structural influences modify the distribution of ions in an electrolytesolution, and reasons are given for postulating the existence of a super‐lattice structure in solutions of LaCl3 and of EuCl3. An example is given of a possible additional influence of structural factors upon reacting tendencies in aqueous solutions.
Self-assembly of well-ordered whisker-like manganese oxide arrays on carbon fiber paper and its application as electrode material for supercapacitors

Self-assembled well-ordered whisker-like manganese dioxide (MnO2) arrays on carbon fiber paper (MOWAs) were synthesized via a simple in situ redox replacement reaction between potassium permanganate (KMnO4) and carbon fiber paper (CFP) without any other oxidant or reductant addition. The CFP serves as not only a sacrificial reductant and converts aqueous permanganate (MnO4−) to insoluble MnO2 in this reaction, but also a substrate material and guarantees MnO2 deposition on the surface. The electrochemical properties were examined by cyclic voltammograms (CV), galvanostatic charge/discharge, and electrochemical impedance spectroscopy (EIS) in a three-electrode cell. According to the CV results, the ordered MOWAs yield high-capacitance performance with specific capacitance up to 274.1 F g−1 and excellent long cycle-life property with 95% of its specific capacitance kept after 5000 cycles at the current density of 0.1 A g−1. The high-performance hybrid composites result from a synergistic effect of large surface area and high degree of ordering of the ultrathin layer of MnO2 nanowhisker arrays, combined with the flexible CFP substrate and can offer great promise in large-scale energy storage device applications.
Characterization of the ground ionic state of the NS molecule using photoelectron spectroscopy

The band associated with the first ionization potential of the NS molecule, corresponding to the ionization NS+(X1Σ+)â†� NS(X2Π), has been observed by photoelectron spectroscopy using HeI and NeI photon sources. The vertical ionization potential of this process is measured as 8.87 eV, in good agreement with values predicted from ab initioΔSCF calculations. Vibrational structure associated with the observed band allows text-decoration:overlinewe and re to be estimated as (1415 ± 20) cm–1 and (1.440 ± 0.005)A respectively for the NS+(X1Σ+) state.
Molecular Dynamics of Ionic Transport and Electrokinetic Effects in Realistic Silica Channels

Silica is one of the most widely used inorganic materials in experiments and applications involving aqueous solutions of biomolecules, nanoparticles, etc. In this paper, we construct a detailed atomistic model of a silica interface that captures the essential experimentally known properties of a silica interface. We then perform all-atom molecular dynamics simulations of a silica nanochannel subjected to either an external pressure or an electric field and provide an atomistic description of ionic transport and both electro-osmotic flow and streaming currents for a solution of monovalent (0.4 M NaCl) as well as divalent (0.2 and 1.0 M CaCl 2) salts. Our results allow a detailed investigation of ζ-potentials, Stern layer conductance, charge inversion, ionic mobilities, as well as continuum theories and Onsager relations. We conclude with a discussion on the implications of our results for silica nanopore experiments and micro- and nanofluidic devices.
Emissions of volatile organic compounds originating from UK livestock agriculture

In this paper we estimate the quantity of non-methane volatile organic compounds (NMVOCs) emitted from UK livestock. The final estimate is derived from published values and from direct measurements of NMVOC emissions from dairy cattle slurry and laying hen manure. Emission rates of NMVOCs were determined for fresh dairy cattle slurry and laying hen manure using a 40 m3 emissions chamber. Dimethyl sulphides dominated emissions from laying hen manure at 753 ± 263 g m−3 day−1. Emissions from dairy cattle slurry were dominated by volatile fatty acids (C2C5, 6.3 ± 3.1 g m−3 day−1) and phenols (2.4 ± 1.2 g m−3 day−1). Many of these NMVOCs are decomposition products from protein sources from which ammonia is also a by-product. There is a close association between ammonia and NMVOC production from manure, and on this basis we estimated the annual NMVOC emissions from UK livestock as 165 ± 56 kt for 2002. These emissions compare to those from the larger industrial and transport sectors and exceed the 50–100 kt C year−1 currently determined as originating from biogenic sources including agriculture. These findings have implications for air quality, and these NMVOCs may affect the cleansing capacity of the troposphere. Copyright © 2004 Society of Chemical Industry
Highlights of XMM-Newton Observations of Black Holes

With the detection of relativistic broad emission lines in MCG 6-30-15 (Tanaka 1995) X-ray observations have become an important tool to test the direct environment of black holes. XMM-Newton observations were the basis of remarkable progress in different directions in recent years. On the one side the birth and the growth of black holes could be addressed in detail. On the other side several observations allowed the study of the strong gravitational field in the vicinity of black holes. The talk provides an overview of XMM-Newton observations of black holes: starting from the creation of stellar-mass black holes, through mass growth via accretion disks and occasional tidal disruption events, up to intermediate and supermassive black holes in the centre of active and non-active galaxies. Special attention will be given to the achieved status in the determination of the measurable quantities of black holes, i.e. mass and spin.
Electrochemical Investigation of Binding of Heavy Metal Ions to Turkish Lignites

Adsorption and desorption of Cu2+, Pb2+, Cd2+, Ni2+ and Zn2+ ions on samples of lignites (young brown coal) from three areas in the vicinity of Konya (Anatolia, Turkey) were followed using the polarographic method of analysis. This method enables the determination of free metal ions in suspensions containing both small and colloidal particles of lignite. Effects of pH, nature of the metal ion, and origin of the lignite on its adsorption capacity were followed. Binding is only between 5 and 30% reversible, indicating that ion exchange is not the predominant factor. The role of the size and shape of cavities inside pulverized lignite and of the functional groups inside these cavities was considered.