Miracle-dz/UniFAR-FTUs huggingface dataset:
Synthesis of Mesoporous ZnO (m-ZnO) and Catalytic Performance of the Pd/m-ZnO Catalyst for Methanol Steam Reforming

Mesoporous ZnO (m-ZnO) was successfully synthesized by a supermolecule-templeting approach under hydrothermal conditions, in which triblock co-polymer Pluronic (F-127) was introduced as a template reagent. The corresponding Pd/m-ZnO catalyst was prepared using the deposition−precipitation method, and its catalytic performance was determined in the methanol steam reforming process. Those products were characterized by means of Brunauer−Emmett−Teller surface area (BET), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction analysis (XRD), and H2 temperature-programmed reduction (TPR). In comparison to the Pd/ZnO catalyst, the Pd/m-ZnO catalyst possessed the higher catalytic activity, H2 yield, and CO2 selectivity, which was attributed to the m-ZnO with a larger BET surface area (124.7 m2/g), uniform pore distribution, and stronger interaction with Pd.
Preparation of Hydrolyzed Electrospun Polyacrylonitrile Fiber Mats as Chelating Substrates: A Case Study on Copper(II) Ions

Ultrafine polyacrylonitrile (PAN) fiber mats were prepared by electrospinning and subsequently hydrolytically treated with a sodium hydroxide ethanolic/aqueous solution to impart the ability to chelate metal ions. This was achieved through the conversion of the nitrile functional groups on the surface of the PAN fibers into imine conjugated sequences, which was confirmed by Fourier-transform infrared spectroscopy. The chelating property of the hydrolyzed electrospun PAN fiber mats (i.e., H-ePAN fiber mats) was evaluated against Cu(II) ions. The amounts of the Cu(II) ions adsorbed onto the H-ePAN fiber mats were influenced by the initial pH and the initial concentration of the metal ion solutions. At the optimal pH of 5.0, the amounts of the Cu(II) ions adsorbed onto the H-ePAN fiber mats increased with an initial increase in the time the materials were in contact with the metal ion solution to finally reach the maximal, plateau values after about 5 h of immersion. The maximal adsorption capacity of the H-.
The ab-initio energetics of oxides

Abstract We show that accurate predictions of the energetics and structure of point defects and surfaces in oxides can be made using ab-initio methods. The techniques used are density functional theory and pseudopotentials, with valence orbitals represented by a plane-wave expansion. Key features are that the calculations can readily be taken to complete convergence with respect to the size of the basis set and that forces can straightforwardly be calculated, so that defect and surface structures can be relaxed to equilibrium. The calculations have been performed using the new parallel code CETEP on massively parallel machines. Results are presented for the structure, energetics and electron distribution of vacancy and interstitial defects in MgO and Li2O, and the basal-plane surface of Al2O3.
Detection of Ochratoxin A in Hungarian Wines and Beers

Ochratoxin A is a mycotoxin produced by Aspergillus and Penicillium species. This mycotoxin is a common contaminant of various food products including cereal products, spices, dried fruits, coffee, beer and wine. Besides cereal products, beer and wine contribute significantly to ochratoxin exposure of humans. We examined the ochratoxin content of Hungarian wines and beers using an immunochemical technique. The detection limit of this technique is 0.01 μg l –1 . Altogether 65 wine and 25 beer samples were analysed. The presence of ochratoxin A was confirmed by HPLC in positive samples. Ochratoxin A was detected in 97.7% of wines, with ochratoxin concentrations ranging from 0 to 0.533 μg l –1 . The mean ochra toxin A concentration in wines was 0.110 μg l –1 . Only one of the Hungarian wines examined contained more than 0.5 μg l –1 ochratoxin A, the previously suggested EU limit for wine. Our data indicate that red wines are more frequently contaminated, and have h igher mean ochratoxin contamination (0.117 μg ml –1 ) than white wines (0.0967 μg ml –1 ), in accordance with previous observations. A North -South gradient in wine ochratoxin concentrations is not evident from our data. For beers, all but one of the samples wa s found to be contaminated with small amounts of ochratoxin A with a mean concentration of 0.127 μg l –1 (range: 0.030 –0.250 μg l –1 ). Only one of the beers contained ochratoxin A above 0.2 μg l –1 , the anticipated European Community maximum allowable limit i n beer. We could not detect correlation between the type and origin of beer and ochratoxin contamination.
The Food Composition Database for an Italian Food Frequency Questionnaire

To interpret food consumption data from large epidemiological studies, extended, up-to-date, and country-specific food composition tables are needed. A food composition database was created for the analysis of dietary intake information from a large case-control study starting from a large, unpublished database developed by the National Nutrition Institute of Rome, Italy. The composition of 252 food items in terms of 29 nutrients was checked according to well-defined methods, and values for nutrients that were not included in that database were found from other sources. This is a first attempt to create a well-documented, computerized food composition database for use in an epidemiological study in Italy: this effort will be extended to a larger set of food items in a collaborative project involving several researchers and institutions in Italy.
Poly(para-dioxanone) and poly(l-lactic acid) blends: Thermal, mechanical, and morphological properties

Blends of two semicrystalline polymers, poly(L-lactic acid) (PLLA) and poly-p-dioxanone (PPD) have been prepared by solvent casting in different compositions. Thermal, morphological, and mechanical properties of the blends were studied using modulated differential scanning calorimetry, wide-angle X-ray diffractometry, scanning electron microscopy (SEM), polarizing light microscopy (PLM), and tensile tests. Thermal analysis showed two glass transition temperatures nearly constant and equal to the values of the homopolymers and constant values of melting temperature (T-m) for all blend compositions, suggesting that both polymers are immiscible. The PLM and SEM observations validated these results, and showed the different morphology obtained by changing the composition of the blend. The blends 40/60, 50/50, and 60/40 presented a clearly macroseparated system, while the 20/80 and 80/20 blends presented better homogeneity, probably due to the low amount of one component in the other. It was found by PLM that PPD is able to crystallize according to a spherulitic morphology when its content is above 40%. Under this content, the crystallization of PPD is hardly observed. The blend 20/80 is more flexible, and tough material and neck formation during elongation is also observed, due to PPD, which may act as a plasticizer. (C) 2003 Wiley Periodicals, Inc.
High Throughput Methodology for Continuous Preparation of Hydroxyapatite Nanoparticles in a Microporous Tube-in-Tube Microchannel Reactor

A microporous tube-in-tube microchannel reactor (MTMCR) was successfully adopted to prepare hydroxyapatite (HAP) nanoparticles. The rodlike HAP nanoparticles with a mean size of 58 nm, a specific surface area of 49.32 m2/g, and a narrow size distribution were obtained in an MTMCR under a high throughput of 3 L/min. The mean particle size sharply decreased with increasing the continuous phase flow rate, while first decreased and subsequently increased with increasing the dispersed phase flow rate and the reactant concentration. The extension of the mixing distance led to the initial rapid and following slight decrease of the mean particle size. The size of HAP nanoparticles was also strongly dependent on the micropore size on the surface of inner tube. Small micropore size was beneficial for producing small particles. For comparison, HAP nanoparticles were also prepared in a stirred tank reactor (STR) and a T-junction microchannel reactor (TMCR), clearly exhibiting the advantages of the MTMCR over the STR .
Functionalization and Patterning of Protein‐Based Materials Using Active Ultrabithorax Chimeras

A key advantage of protein‐based materials is the potential to directly incorporate novel functions via gene fusion to produce a single chimeric polypeptide capable of both self‐assembly and the desired activity. However, facile production of functionalized protein materials is frequently hampered by the need to trigger materials assembly using conditions that will not irreversibly damage the functional protein. In contrast, the recombinant Drosophila melanogaster transcription factor Ultrabithorax (Ubx) rapidly self‐assembles under mild, aqueous conditions to form highly extensible materials with a variety of morphologies. Here, it is demonstrated that materials composed of Ubx chimeras with Enhanced Green Fluorescent Protein (EGFP), mCherry, luciferase, or myoglobin display the functions of the appended proteins, indicating that these activities are neither impaired by the assembly process nor by confinement within the materials. Finally, methods are established that combine EGFP‐Ubx and mCherry‐Ubx monomers to self‐assemble materials patterned on the microscale to macroscale. The self‐adhesive properties of Ubx materials also permit manual construction and patterning of more complex forms. The ability to easily functionalize and pattern protein‐based materials greatly expands their potential utility in a wide variety of applications.
Separation of Ionic Liquid Dispersions in Centrifugal Solvent Extraction Contactors

Abstract Separations of dispersions formed by mixing immiscible organic room‐temperature ionic liquids (IL)/hydrocarbon/and aqueous systems using a centrifugal solvent‐extraction contactor have been successfully demonstrated in proof‐of‐concept testing. This accomplishment is significant in that physical property factors that are typical of ionic liquid systems (e.g., similar densities of the bulk phases, low interfacial tensions, and high viscosities) are typically unfavorable for dispersion separation, particularly in continuous processes. Efficient separation of dispersions containing ionic liquid solvents is essential for utilization of these compounds in liquid‐liquid extraction applications to maximize both solute transfer efficiency and solvent recovery. Efficient solvent recovery is of particular concern in IL applications because of the high cost of most IL solvents. This paper presents the results of initial experiments with three hydrophobic ionic liquids to determine how their physical properties affect phase mixing and phase disengagement in contact with an aqueous solution using a centrifugal contactor. While the results of the reported work are promising, additional work is needed to optimize existing mathematical models of contactor hydraulics to address special considerations involved in IL‐based processes and to optimize the equipment itself for IL applications.
Maximization of the working domain of an Atmospheric Pressure Townsend Discharge (APTD) using a current-source static converter

The objective of this paper is to present the implementation of a square- wave current inverter power supply, and to describe its effect on the working domain of an Atmospheric Pressure Townsend Discharge (ATPD) in nitrogen. The results show that it allows a substantial increase of the percentage of time during which the discharge is ON (on-time) and therefore of the power delivered to the discharge, reaching almost 10 W/cm2 in pure nitrogen. Moreover, the increase of the on-time of the discharge implies a decrease of the extinction off-time between two discharges, and thus an increase of the memory effect from one discharge to the following one, as it is monitored by using electrical and optical measurements. This leads to a larger working domain of the ATPD, even when adding impurities in nitrogen.
Molecular modeling of the mechanical behavior and interactions in dry and slightly hydrated sodium montmorillonite interlayer

To accurately model and understand the mechanism of the evolution of microstructure during swelling, it is extremely important to model the mechanical response of smectite clay interlayers. The mechanical response of the interlayer of dry and hydrated montmorillonite is evaluated in this paper using steered molecular dynamics simulations. An atomic model of the sodium montmorillonite interlayer is first constructed. Dry montmorillonite and montmorillonite with one monolayer of interlayer water are studied. Using steered molecular dynamics, external forces can be applied to individual atoms to study the response of the model to applied forces. Displacement versus applied stress in the interlayer between clay layers for dry and hydrated conditions is evaluated by applying forces to the surface clay atoms. The paper describes the construction of the model, evaluation of the force field required for steered molecular dynamics simulations, the simulation procedure, and results of the simulations. The simulatio.
Combustion of Aluminum Particles in Carbon Dioxide

Recently, it has been determined that Martian soil is rich in metallic elements such as Al, Mg, Si, and Fe. Because Martian atmosphere consists largely of CO2, a propulsion system using metals as fuel and CO2 as oxidizer would enable one to utilize Mars's resources very efficiently. Currently, experimental data on metal combustion in CO2 are scarce and an experimental study of aluminum particle combustion in CO2 is presented in this work. Uniform initial size and temperature metal particles are produced and ignited using a pulsed microarc. The free-falling particles bum in the atmospheric pressure CO2. Flame radiation is monitored in real time, the temperature is measured using a three-color optical pyrometer coupled to a computer-based data acquisition system. Particles are quenched at different burn times and their surface morphology and internal compositions are studied using electron microscopy techniques. Preliminary experiments with particles of commercially available aluminum-rich Al-Mg and Al-Si alloys are also performed. The size of the burning particles was observed to decrease and more than 94 % of aluminum was consumed by combustion in CO2. It was found that the rate of aluminum combustion in CO2 is faster than that in air and the dependence of particle burn time from particle size is best described by t ∼ d 2.5 rather than by t ∼ d 2-law. Flame radiation measurements showed that the vapor-phase reaction is significant only during the initial period of combustion. The measured temperature was steady and around 3000 °C during most of the combustion time. The estimated adiabatic flame temperature is reasonably close to the experimental value. Particles quenched on Si wafers were surrounded by spherical smoke clouds and the particle surfaces were coated with a layer of partially coalesced oxide nano-spheres. Surfaces of the completely burnt particles did not have a continuous oxide coating, instead, a number of oxide spheres in the size range of 1 −5 μm were attached to the particle surface. Interiors of the particles rapidly quenched on aluminum foil were uniform and contained significant amounts of carbon and oxygen. Some increase in the overall carbon and oxygen content was observed at longer combustion times. Interiors of the completely burnt particles contained several mixed phases, including layers of two non-stoichiometric aluminum oxycarbides and pure aluminum inclusions. None of the oxycarbide phases detected in the quenched or burnt particles was similar to the aluminum oxycarbides described in literature. Analyses of the experimental results have indicated possible importance of the thermophoretic flows in the transport of the vapor-phase reaction products. It has also been suggested that the internal phase changes affect significantly the temperature and rate of aluminum combustion in CO2.
Electrical and Point Defect Properties of TiO2 Nanotubes Fabricated by Electrochemical Anodization

Pure and N-doped titanium oxide nanotubes (TiO2nt) were manufactured by anodization of sputtered Ti thin films on a Si (100) substrate. Both solid state contacts and electrolyte contacts were used to investigate the properties of TiO2nt. Mott−Schottky analysis gave a flat-band potential Efb = −0.57 V vs Ag/AgCl for pure TiO2nt and Efb = −0.22 V vs Ag/AgCl for N-doped TiO2nt. The charge carrier density was ND = 6.7 × 1020 cm−3 for pure TiO2nt and ND = 3.9 × 1020 for N-doped TiO2nt. This corresponds to 1.1% oxide ion vacancies in pure TiO2nt. In nitrogen-doped TiO2nt, the decrease of donor density would correspond to 0.47% of vacancies being occupied by nitrogen acceptors. This investigation also allowed estimation of the apparent diffusion coefficient of H+ in TiO2nt. Following the Randles−Sevcik method, the effective proton diffusion coefficient in TiO2nt is (2 ± 1)·10−11 cm2 s−1 while in N-doped TiO2nt it is (4 ± 1)·10−11 cm2 s−1. Using the Warburg diffusion element determined by electrochemical impedanc.
Photodimerization of Crystalline 9-Anthracenecarboxylic Acid: A Nontopotactic Autocatalytic Transformation

This work discusses the photoreaction of crystalline β-9-anthracenecarboxylic acid (C15H10O2, 9AC). The thermally reversible [4 + 4] photodimerization of crystalline 9AC was investigated with electronic and vibrational spectroscopy and with photocrystallographic techniques. The photocrystallographic studies and their interpretation lead to a complex picture of the mechanism of this photoreaction. The increase of the peak widths during photoreaction is interpreted as a disorder increase in the crystalline lattice. Quantum chemical calculations suggest that this disorder is caused by the formation of various product configurations during photoreaction. At least three possible configurations have been found. Different tautomeric sites lead to an additional disorder parameter adding another complexity in the observed photodimerization reaction. For the overall photodimerization a maximum conversion rate of 75% has been determined. Application of the Johnson, Mehl, Avrami, and Kolmogorov (JMAK) model leads to .
In Pursuit of an Acetylenedithiolate Synthesis

Acetylene disulfides RSC2SR, which are furnished with typical thiol protection groups R, were synthesized, fully characterized, and tested with respect to the aimed cleavage of R. While the alkyne RSC2SR with R = C2H4SiMe3 is easily accessible, the corresponding disulfide with R = CPh3 can be prepared only with difficulties, and attempts to use the SiMe3 group lead to the isolation of a dithiacyclopentene derivative. The molecular structures of Ph3CSC2SCPh3 and Ph3CSC2H, which were investigated by X-ray diffraction, show a remarkable combination of long and very short carbon–sulfur single bonds. However, removal of the trityl groups by sodium phenolate or methyllithium in THF led to intractable solutions. In contrast, removal of both trimethylsilylethyl groups in Me3SiC2H4SC2SC2H4SiMe3 with (Bu4N)F in THF proceeded smoothly, if benzyl bromide as the trapping agent is present. Hence, the successful transfer of the C2S22– synthon in solution was proven by isolation of BnSC2SBn. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
Hologram Optimisation Using Liquid Crystal Modelling

ABSTRACT Beam steering liquid crystal devices employed in telecommunication networks suffer from high crosstalk. This is due to the limited resolution arising from the finite extent of the liquid crystal elastic deformation and the electric field fringing. In this paper we show how non-periodic phase elements (holograms) can reduce crosstalk. A new model is devised to evaluate the approximate liquid crystal phase profile that is many times faster than the finite element method, enabling its evaluation millions of times as it is required by the hologram iterative design algorithms. Holograms designed using the new model had improved performance and flexibility compared to periodic gratings.
The role of free radicals in the decomposition of the phytoalexin desoxyhemigossypol

The cotton phytoalexin desoxyhemigossypol (dHG) decomposed rapidly in solution to give hemigossypol (HG). The rate of decomposition was retarded by the reducing agents ascorbic acid, reduced glutathione and cysteine, by the metal chelator diethylenetriaminepentaacetic acid, and by the enzyme catalase. However, the chelator, ethylenediaminetetraacetic acid did not reduce the rate of decomposition and the enzyme superoxide dismutase increased the rate of decomposition. Solutions of the phytoalexin desoxyhemigossypol-6-methyl ether were significantly more stable than were those of dHG. Oxygen-18 from water but not from oxygen gas was incorporated into HG during this decomposition. A hydroperoxynaphthalenone which loses hydrogen peroxide is proposed as an intermediate to explain this observation. The formation of hydrogen peroxide may be involved in the toxicity of this phytoalexin to plant pathogens such as Verticillium dahliae.
Interaction effect of some micronutrients on yield, elemental composition and oil content of peanut

Abstract A field experiment was conducted on sandy soil at El‐Tahreer sector, El‐Behera Governorate, Egypt, to study the interaction between several micronutrients and their effect on the yield, elemental composition, and oil content of peanut. The micronutrients were manganese (Mn), zinc (Zn), and iron (Fe), which were added in their sulphate form at 20 kg/fed, with copper (Cu) also included being added at 10 kg/fed. The experiment included 16 treatments with six replicates arranged in a complete block randomized design. Nitrogen (N) and potassium (K) were added to the soil in two equal doses after three and six weeks from cultivation, while phosphorus (P) was added before cultivation as a basic dose. Results showed that all the added micronutrients led to an increase of the green plant (vegetative parts) and seed yield. The highest seed yield was associated with the combined treatment (Zn+Fe), while the highest yield for the vegetative part corresponds to the combined treatment (Fe+Zn+Cu). The plant con.
Multimodal ultrafast spectroscopy system based on 35 fs Ti:Sapphire CPA laser

We describe a modular ultrafast spectroscopy setup based on standard commercially available components that can easily be configured to conduct multi-beam and multi-color multimodal pump-probe ultrafast experiments. Multimodality of the setup is demonstrated on examples of transient absorption and different types of four-wave mixing time resolved experiments in colloidal nanoparticles, neat liquids and solutions.
An Extremely High Molar Extinction Coefficient Ruthenium Sensitizer in Dye-Sensitized Solar Cells: The Effects of π-Conjugation Extension

We report a heteroleptic ruthenium complex (C107) featuring the electron-rich 5-octyl-2,2′-bis(3,4-ethylenedioxythiophene) moiety conjugated with 2,2′-bipyridine and exhibiting 10.7% power conversion efficiency measured at the AM1.5G conditions, thanks to the enhanced light-harvesting that is closely related to photocurrent. This C107 sensitizer has an extremely high molar extinction coefficient of 27.4 × 103 M−1 cm−1 at 559 nm in comparison to its analogue C103 (20.5 × 103 M−1 cm−1 at 550 nm) or Z907 (12.2 × 103 M−1 cm−1 at 521 nm) with the corresponding 5-hexyl-3,4-ethylenedioxythiophene- or nonyl-substituted bipyridyl unit. The augmentation of molar extinction coefficients and the bathochromic shift of low-energy absorption peaks along with the π-conjugation extension are detailed by TD-DFT calculations. The absorptivity of mesoporous titania films grafted with Z907, C103, or C107 sublinearly increases with the molar extinction coefficient of sensitizers, which is consistent with the finding derived fr.