Miracle-dz/UniFAR-FTUs huggingface dataset:
Crystal structure of 2-(6-[2-(5-ethyl-5-hydroxy-6-methyl-tetrahydro-pyran- 2-yl)-15-oxo-2,10,12-trimethyl-1,6,8-trioxa-dispiro[4.1.5.3]pentadec-13-en- 9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl-5-methyl-tetrahydro-pyran- 2-yl)-butyrate sodium, Na(C42H67O11), SY-9 – antibiotic 20-oxo-salinomycin

Abstract C42H67NaO11, orthorhombic, P212121 (no. 19), a = 10.5617(5) Å, b = 19.1580(9) Å, c = 21.5366(9) Å, V = 4357.7 Å3, Z = 4, Rgt(F) = 0.035, wRref(F2) = 0.082, T = 293 K.
Nanosize Ti–W Mixed Oxides: Effect of Doping Level in the Photocatalytic Degradation of Toluene Using Sunlight-Type Excitation

Abstract In this report we investigate the behavior of nanosize Ti–W mixed oxides with anatase structure in the photoelimination of toluene using sunlight-type excitation. These systems were prepared by a microemulsion method and their physicochemical properties characterized by a multitechnique approach using X-ray diffraction and photoelectron spectroscopy, as well as Raman, infrared and UV–vis spectroscopies. The preparation method allows the incorporation of up to ca. 20 at. % of W in substitutional positions of the anatase network. The photoactivity of the substitutionally disordered Ti–W mixed oxides grows in parallel with the W content of the material and improves the performance of a single anatase sample prepared in a similar way and also that of the Degussa P25 material. The chemical/physical basis of such behavior is discussed in light of the characterization results.
Space-Limited Crystal Growth Mechanism of TiO2 Films by Atomic Layer Deposition

In this paper, a novel space-limited crystal growth mechanism of TiO2 films on a Si substrate by ALD is presented. The results show that two distinct grain-growth behaviors are observed at two different growth temperature ranges. At 300−500 °C, grain growth of the films has a conventional temperature dependence with an activation energy of about 12.39 kJ/mol. However, the grain growth has an unconventional temperature dependence, as the grain size decreases with increasing growth temperature for films grown at temperatures between 150 and 250 °C. This TiO2 growth is dominated by the surface nucleation of the films. It is suggested that this interesting phenomenon may also occur for other materials grown by ALD. In addition, the nucleating kinetics of ALD-TiO2 films has also been investigated, and the nucleating activation energy of films is approximately 48.25 kJ/mol.
Selective separation of essential phenolic compounds from olive oil mill wastewater using a bulk liquid membrane

Olive oil mill wastewater (OMWW) is very rich in phenolic compounds especially the key compounds of caffeic acid (CA), hydroxytyrosol (HTY), and tyrosol (TY). Therefore, the development of new and effective analytical and industrial methods for the separation and concentration of these valuable compounds has attracted great attention in the last decades. In this study, a selective transport and separation method for CA, HTY, and TY from OMWW samples, obtained from different olive orchards, using a new bulk liquid membrane (BLM) procedure was developed. Various factors influencing the transport efficiency such as pH of the source and receiving phases, nature and volume of the organic membrane, stirring rate, and transport time were investigated and optimized. Under optimal experimental conditions, the transport efficiencies of CA, HTY, and TY from the OMWW samples of 90.1 %, 28.4 %, and 34.9 % were obtained, respectively. Relative standard deviations (RSDs, n = 7) were found to be 4.1 %, 3.8 %, and 3.0 % and the limits of detection (LODs) obtained were 0.001 mg L−1, 0.011 mg L−1, and 0.008 mg L−1, for CA, HTY, and TY, respectively.
Differential Cardiovascular Regulatory Activities of the α1B- and α1D-Adrenoceptor Subtypes

The regulation of cardiac and vascular function by the α1B- and α1D-adrenoceptors (ARs) has been assessed in two lines of transgenic mice, one over-expressing a constitutively active α1B-AR mutation (α1B-ARC128F) and the other an α1D-AR knockout line. The advantage of using mice expressing a constitutively active α1B-AR is that the receptor is tonically active, thus avoiding the use of nonselective agonists that can activate all subtypes. In hearts from animals expressing α1B-ARC128F, the activities of the mitogen-activated protein kinases, extracellular signal-regulated kinase, and c-Jun N-terminal kinase were significantly elevated compared with nontransgenic control animals. Mice over-expressing the α1B-ARC128F had echocardiographic evidence of contractile dysfunction and increases in chamber dimensions. In isolated-perfused hearts or left ventricular slices from α1B-ARC128F-expressing animals, the ability of isoproterenol to increase contractile force or increase cAMP levels was significantly decreased. In contrast to the prominent effects on the heart, constitutive activation of the α1B-AR had little effect on the ability of phenylephrine to induce vascular smooth muscle contraction in the isolated aorta. The ability of phenylephrine to stimulate coronary vasoconstriction was diminished in α1D-AR knockout mice. In α1D-AR knockout animals, no negative effects on cardiac contractile function were noted. These results show that the α1-ARs regulate distinctly different physiologic processes. The α1B-AR appears to be involved in the regulation of cardiac growth and contractile function, whereas the α1D-AR is coupled to smooth muscle contraction and the regulation of systemic arterial blood pressure.
Kinetic scheme of the non-equilibrium discharge in nitrogen-oxygen mixtures

A kinetic scheme for non-equilibrium discharge in nitrogen-oxygen mixtures is developed, which almost wholly describes chemical transformations of particles in the cold (200 K<or=T<or=500 K) vibrationally unexcited gas. The kinetic scheme includes processes of excitation of electronic states, destruction and ionization of heavy particles by electron impact, associative ionization, electron attachment and detachment, electron-ion and ion-ion recombination, chemical transformations of neutral particles (in ground and excited electronic states) and ion conversion. On the basis of kinetic modelling in the framework of the kinetic scheme proposed, the influence of the electronic excitations of nitrogen molecules and atoms on air composition dynamics is analysed.
Argon and Neon Storages in Single-Walled Boron Nitride Nanotubes: A Grand Canonical Monte-Carlo Study

We apply grand canonical Monte-Carlo simulations to predict Argon and Neon adsorption inside single-walled boron nitride nanotubes with diameter of less than 2 nm at room temperature and varying pressure. The adsorption isotherms plotted to find Argon and Neon adsorptivities behaviour and the energy adsorptions have been calculated. Observations indicate Argon can be adsorbed more stable than Neon in boron nitride nanotubes. Although Neon cannot store as well as Argon, Neon storage inside boron nitride nanotube is more than its storage inside carbon nanotubes. Our results compare with Argon and Neon adsorptivities inside carbon nanotubes and their arrays and show boron nitride nanotubes are more capable for these gases adsorption than carbon nanotubes. Also, the calculated adsorptivities fitted to the Langmuir equation and obtained Langmuir fitted lines are in agreement with results of the simulation. This means there is most likely mono-layer adsorptivity of these gases inside the nanotubes.
Separation of Cesium and Strontium from Acidic Radioactive Waste Simulants Using a Microporous Tungstate/Polyacrylonitrile (PAN) Composite Adsorbent

Abstract The inorganic phase, Na0.2Mo0. 03W0.97O3 · ZH2O (MoHTB), which has been previously shown to be selective for Cs+ and Sr2+ from acidic radwaste simulants (0.075 mmol · L−1, 1.0 M HNO3), has been granulated with polyacrylonitrile (PAN) to afford a composite adsorbent suitable for deployment in small scale, fixed‐bed columns. The uptake of Cs+ and Sr2+ by the MoHTB‐PAN composites from such an acidic radwaste simulant is optimal for granular material of mesh size <0.3 mm but satisfactory uptake rates are also observed with material of mesh size 0.3–0.63 mm. The fixed‐bed column adsorption of Cs+ and Sr2+ from acidic radwaste simulant affords breakthrough curves which are of a typical ‘S’ shape profile but desorption of adsorbed Sr2+ by Cs+ in the radwaste simulant occurs after the composite column achieves equilibrium with respect to Sr2+. A simplified model of the adsorption of Cs+ and Sr2+ by the MoHTB‐PAN composite fixed‐bed column has been applied to these initial results and has been shown to have utility in describing the performance of the fixed‐bed column setup at the equimolar concentrations of Cs+ and Sr2+ employed.
Electrocatalytic Properties and Sensor Applications of Fullerenes and Carbon Nanotubes

The electrochemical behavior of fullerene and fullerene derivatives are reviewed with special reference to their catalytic and sensor applications. Recent work on carbon nanotubes, used as catalyst supports in heterogeneous catalysis and sensor development is also presented. An overview of recent progress in the area of fullerene electrochemistry is included. Several cases of electrocatalytic dehalogenation of alkyl halides, assisted by the electrode charge transfer to fullerenes, are discussed. Research work on the electrocatalysis of biomolecules, such as hemin, cytochrome c, DNA, coenzymes, glucose, ascorbic acid, dopamine, etc. have also been considered. Based on the studies of the interaction of fullerenes, fullerene derivatives, and carbon nanotubes with other molecules and biomolecules in particular, the possibilities for the preparation of electrochemical sensors and their application in electroanalytical chemistry are highlighted.
Nanocompartments Enclosing Vesicles, Colloids, and Macromolecules via Interdigitated Lipid Bilayers

Constructing compartments to divide space controllably and spontaneously into subunits at the submicron scale is a significant challenge facing nanotechnology. We have developed a simple method of creating nanocompartments in vitro via the “interdigitated” bilayer phase formed by adding ethanol to a variety of saturated phospholipids. At temperatures below the gel−liquid crystalline transition, Tm, the interdigitated lipid−ethanol sheets are rigid and flat; when the temperature is raised above Tm, the sheets become flexible and close on themselves and the surrounding solution to form closed compartments. During this closure, the sheets can entrap other vesicles, biological macromolecules, or colloidal particles. The result is efficient and spontaneous encapsulation without disruption of even fragile materials to form biomimetic nanoenvironments for possible use in drug delivery, in colloidal stabilization, or as microreactors.
Effect of Cymbopogon proximus (Mahareb) on ethylene glycol-induced nephrolithiasis in rats

Nephrolithiasis is a common, painful, costly and recurrent disease, the management of which remains to be an enigma. Phytotherapeutics could be useful as either alternative or complementary therapies in the management of nephrolithiasis. This study was designed to test the efficacy of Cymbopogon proximus (CP), a traditional Sudanese plant commonly known as “Mahareb”, in preventing ethylene glycol-induced nephrolithiasis in rats. Thirty male Wistar albino rats were divided randomly into 3 groups of 10. Group 1 was the normal control. Group 2 (stone group) had free access to drinking water containing 0.75% ethylene glycol (EG) and 2% ammonium chloride (AC). Group 3 (test group) was treated as group 2 and was simultaneously injected with C. proximus 5% aqueous extract at a dose of 1.5 ml/100 g body weight/day for 10 days. At the end of the treatment period, serum levels of creatinine, blood urea nitrogen (BUN), calcium and phosphorous were determined; measurements of kidney calcium levels were also performed and kidney histopathological examinations were done. The stone group had the highest levels of serum calcium and BUN as well as the highest kidney calcium level. Large crystal deposits were also seen in this group. The CP treated group showed significantly lower levels of serum calcium, serum BUN and kidney calcium (p<0.01); crystal deposits were not observed in this group. The results obtained suggest that CP has a significant protective effect against ethylene glycol-induced nephrolithiasis in rats. Key words: Sudanese herbal medicine, Cymbopogon proximus, nephrolithisis, calcium oxalate, ethylene glycol, ammonium chloride, aqueous extract.
Aqueous-phase oxidation of polychlorinated biphenyls by hydroxyl radicals

Hydroxyl radicals (OH{center dot}s), generated with Fenton's reagent, rapidly oxidized polychlorinated biphenyls (PCBs) in aqueous solutions. The observed product distributions indicated that the reaction proceeds via addition of a hydroxyl group to one of the nonhalogenated sites. The unreactive nature of the halogenated sites accounts for the lower reaction rates observed for the more highly chlorinated congeners. Within homologue groups, chlorine substitution in the meta or para positions results in lower reaction rates observed for the more highly chlorinated congeners. Within homologue groups, chlorine substitution in the meta or para positions results in lower reaction rates due to steric hindrance occurring when hydroxyl radical attacks at the site ortho to the aromatic ring. Estimates of environmental half-lives, based upon kinetic measurements, reported steady-state OH{center dot} concentrations, or estimates of radical production rates, suggest that aqueous-phase oxidation by OH{center dot}s may be an important PCB loss mechanism in cloudwater and surface waters under certain conditions.
Addition of alcohols and pyrroles to trans-[RuCl2{(Ph2P)2CCH2}2]. A polypyrrole bearing a covalently bound metal–diphosphine complex†

Alcohols and pyrroles undergo base-catalysed addition to trans-[RuCl2{(Ph2P)2CCH2}2] to afford trans-[RuCl2{(Ph2P)2CHCH2Z}2] (Z = –OCH2Ph 2a, –OCH2CH2C4H3S-3 2b, –NC4H4 3a, –NC4H3C6H13-3 3b); complexes 2b and 3b are suitable for electropolymerization to give heterocyclic conducting polymers, and 3b is copolymerized with N-methylpyrrole to afford a polypyrrole incorporating a functionalized metal–diphosphine complex, for the first time.
Two-photon absorption and Kerr coefficients of silicon for 850–2200nm

The degenerate two-photon absorption coefficient β and Kerr nonlinearity n2 are measured for bulk Si at 300K using 200fs pulses with carrier wavelength of 850<λ<2200nm for which indirect gap transitions occur. With a broad peak near the indirect gap and maximum value of 2±0.5cm∕GW, the dispersion of β compares favorably with theoretical calculations of Garcia and Kalyanaraman [J. Phys. B 39, 2737 (2006)]. Within our wavelength range, n2 varies by a factor of 4 with a peak value of 1.2×10−13cm2∕W at λ=1800nm.
Pattern generation on semiconductor surfaces by a scanning tunneling microscope operating in air

Recent results employing scanning tunneling microscope‐based techniques for the generation of nanometer‐scale patterns on passivated semiconductor surfaces are presented. Preparation and characterization of hydrogen‐passivated silicon and sulfur‐passivated gallium arsenide surfaces are described and the determination of the chemical and morphological properties of the patterned regions by scanning electron microscopy and time‐of‐flight secondary ion mass spectrometry are discussed. Our recent demonstration that ultrashallow, oxide features written by scanning tunneling microscope (STM) can serve as an effective mask for selective‐area GaAs heteroepitaxy on silicon is used to illustrate key requirements necessary for the realization of a unique, STM‐based nanotechnology.
Application of proton transfer reaction mass spectrometry to analytical science

This work concerns a proton transfer reaction time-of-flight mass spectrometer, PTR-TOF-MS, a bespoke model manufactured by Kore Technology Ltd. for Smiths Detection. This instrument achieves 'soft' ionization of volatile organic compounds (VOCs) by proton transfer from protonated water vapour in a reaction chamber at 1 mbar (= 100 Pa). The resulting ions are separated by mass in a field-free time-of-flight tube prior to detection by a multi-channel plate. The instrument was modified to facilitate direct determination of the electric field in the reaction chamber. Sensitivity measurements determined a value of 4-6 counts per second per parts per billion by volume (ncps ppbv-1) normalised to 106 H3O+. The calibration gas mixture used in this investigation consisted of 14 compounds, (alkylbenzenes and chlorobenzenes) spanning an m/z range of 78 to 180. Each of these was separately investigated over E/N = 90 to 245 Td to establish fragmentation behaviour and possible interfering contributions. For example, several of the alkylbenzenes fragmented to product ions occurring at m/z 79, the same value as that of protonated benzene. Most of this occurred at the higher E/N values with ethylbenzene a notable exception. The isobaric compounds ethyl benzene and the xylenes exhibit very different fragmentation patterns so enabling differentiation of these two compounds. However, it is not possible to distinguish the individual xylene isomers using this method. Benchmarking was continued using the hexenol compounds cis-3-, cis-2-, trans-3- and trans-2-hexen-1-ols. This work demonstrated that the same four product ions are seen for all of the hexenol isomers at m/z 39 (C3H3+), 41 (C3H5+), 55 (C4H7+) and 83 (C6H11+) when reacted with H3O+ in a PTR-TOF-MS. A characteristic peak at m/z 99 was seen in trans-2-hexen-1-ol and cis-2-hexen-1-ol at low E/N values (< 140 Td) when the protonated parent ion, m/z 101, is absent. In trans-3-hexen-1-ol and cis-3-hexen-1-ol the MH+ ion at m/z 101 is seen at these lower E/N values but there is no product ion at m/z 99. This suggests a possible method for distinguishing between the 2- and 3-hexenols. It may also be possible to further identify the individual isomers from the differences in the percentage yield of these product ions.
PAH and High Molecular Weight Species Formed in a Premixed Methane Flame

Abstract The concentration profiles of CO, CO2,02 light hydrocarbons, condensed species and soot have been measured in thesoot inception region of a slightly-sooting premixed methane flame. Condensed species (CS) are early detected within the main oxidation zone ofthe flame and their concentration increases rapidly reaching a maximum at 4.5mm together with the maximum formation of acetylene. Sootbegins to appear just in correspondence ofthe CS decrease at5 mm, thereafter both soot and CS concentration rise in the post oxidation region of the flame. Polycyclic aromatic hydrocarbons (PAH) up to coronene havebeen easily identified in the condensed species and their absorption and fluorescence strongly contribute to the absorption and fluorescence of the condensed species in the ultraviolet, but do not justify the noteworthy absorption and fluorescence in the visible. By extraction and high pressure liquid chromatography, other aromatic species, more absorbing and fluorescent in the visible than light PAH, ha.
Plasma needle: a non-destructive atmospheric plasma source for fine surface treatment of (bio)materials

A non-thermal plasma source (`plasma needle') generated under atmospheric pressure by means of radio-frequency excitation has been characterized. Plasma appears as a small (sub-mm) glow at the tip of a metal pin. It operates in helium, argon, nitrogen and mixtures of He with air. Electrical measurements show that plasma needle operates at relatively low voltages (200–500 V peak-to-peak) and the power consumption ranges from tens of milliwatts to at most a few watts. Electron-excitation, vibrational and rotational temperatures have been determined using optical emission spectroscopy. Excitation and vibration temperatures are close to each other, in the range 0.2–0.3 eV, rotational gas temperature is at most a few hundred K. At lowest power input the source has the highest excitation temperature while the gas remains at room temperature. We have demonstrated the non-aggressive nature of the plasma: it can be applied on organic materials, also in watery environment, without causing thermal/electric damage to the surface. Plasma needle will be used in the study of plasma interactions with living cells and tissues. At later stages, this research aims at performing fine, high-precision plasma surgery, like removal of (cancer) cells or cleaning of dental cavities.
The Influence of Ozonation on the GAC Adsorbability of Organic Substances in Activated Sludge Effluent

Abstract The effect of preozonation on activated sludge effluent before activated carbon treatment was evaluated in terms of its effect on the adsorption process. It was found that the total removal of organic substances by the combined action of ozone and activated carbon was superior than by either ozone or activated carbon separately. Although ozonation leads to a decrease in the adsorbability of organic substances, the overall removal of organic substances is not impaired except during the early stages of operation before an effective biogrowth is established. Preozonation extends the operational life of activated carbon. This is explained, in part, by improved desorption and biodegradation of the adsorbate.
Surface passivation of crystalline silicon solar cells: a review

In the 1980s, advances in the passivation of both cell surfaces led to the first crystalline silicon solar cells with conversion efficiencies above 20%. With today's industry trend towards thinner wafers and higher cell efficiency, the passivation of the front and rear surfaces is now also becoming vitally important for commercial silicon cells. This paper presents a review of the surface passivation methods used since the 1970s, both on laboratory-type as well as industrial cells. Given the trend towards lower-cost (but also lower-quality) Si materials such as block-cast multicrystalline Si, ribbon Si or thin-film polycrystalline Si, the most promising surface passivation methods identified to date are the fabrication of a p–n junction and the subsequent passivation of the resulting silicon surface with plasma silicon nitride as this material, besides reducing surface recombination and reflection losses, additionally provides a very efficient passivation of bulk defects. Copyright © 2000 John Wiley & Sons, Ltd.
Innovation and discovery of graphene‐like materials via density‐functional theory computations

Inspired by the intensive studies of graphene, scientists have put extraordinary efforts in exploring properties and phenomena involving noncarbon graphene‐like two‐dimensional (2D) nanomaterials, particularly those only consisting of single layers or few layers. Experimentally, many graphene‐like 2D structures have been fabricated from a large variety of layered and nonlayered materials. These graphene‐like structures have already shown exceptional properties, which will offer new breakthroughs and innovative opportunities in nanomaterials science. Theoretically, density‐functional theory (DFT) computations offer a powerful tool to investigate the electronic structure (principally the ground state) of nanomaterials, to predict their intrinsic properties, assist in characterization, and rationalization of experimental findings, as well as explore their potential applications. By DFT computations, many graphene‐like materials have been explored and designed, and fantastic properties are disclosed. In this review, we present the recent computational progress in discovering the intrinsic structural, electronic, and magnetic properties of several important and representative graphene‐like 2D nanomaterials, as well as identifying their potential applications. The highlighted graphene‐like structures include layered van der Waals (vdW) materials (h‐BN, MoS2, α‐MoO3, and V2O5), graphitic‐like ZnO, MXenes (metal carbides or carbonitrides), the not‐yet‐synthesized B2C, SiC2, BSi3, arsenene and antimonene, and single‐layer coordination polymers ([Cu2Br(IN)2]n (IN = isonicotinato), Fe‐phthalocyanine, and nickel bis(dithiolene)). WIREs Comput Mol Sci 2015, 5:360–379. doi: 10.1002/wcms.1224