Miracle-dz/UniFAR-FTUs huggingface dataset:
Anion mediated formation of different Schiff bases from the same precursors and their nickel(II) complexes with different nuclearity

Two nickel(II) complexes, [Ni2 (H2O)4](NO3)2 (1) and [Ni5 (OAc)6(OH)2] · 5.5H2O (2), have been synthesized and structurally characterized by X-ray crystallographic study, where L1 and L2 represent 2-formyl-4-methyl-6-(1-(2-aminomethyl)piperidine)-iminomethylphenolate and 4-methyl-2,6-bis(1-(2-aminomethyl)piperidine)-iminomethylphenolate, respectively. One-pot reactions between 2,6-diformyl-4-methylphenol with 1-(2-aminoethyl)piperidine, in the presence of nickel(II) nitrate and nickel(II) acetate, afforded in situ [1 + 1] and [1 + 2] condensation leading to Schiff-bases HL1 and HL2, and to 1 and 2 of different nuclearity. Both processes were conducted under the same reaction conditions in anhydrous EtOH. Preferential attainment of bi- or pentanuclear compounds is mediated by the anion of the Ni(II) salt. Complex 1 is formed by two unsymmetrical tridentate L1 chelating in a head-tail fashion to make a centrosymmetric phenoxido-bridged Ni(II) dimer. Two waters complete octahedral coordination. Conversely in 2, two [Ni2(OAc)L2]+ units, having a syn-syn bidentate bridging acetate, embrace a third Ni through bridging acetate and μ3-hydroxide, giving rise to an adduct of C2 symmetry where the compartmental ligand planes form a dihedral angle of ca. 82°. The catecholase activity of these complexes were explored and both complexes effectively catalyze the conversion of 3,5-di-tert-butylcatechol (3,5-DTBC) to 3,5-di-tert-butylbenzoquinone (3,5-DTBQ).
Novel porphyrin–phthalocyanine heterodimers and heteropentamers: synthesis, characterization and application in organic solar cells

Two novel types of covalently ether-linked porphyrin–phthalocyanine (Por–Pc), heterodimer and heteropentamer, connected through the meso phenyl group of the porphyrin have been synthesized for the first time. The Por–Pc heterodimer and heteropentamer have more delocalized π-electrons and therefore their conjugated degree is higher. In addition, these compounds possess better solubility and a wider light absorption than typical single porphyrins and phthalocyanines. Solar cell devices based on as-synthesized porphyrin–phthalocyanine heterodimers and heteropentamers as donor materials and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) as the acceptor material are prepared and show a noticeably better performance. The suitable ZnPor–(O–ZnPc)4 : PCBM weight ratio for photovoltaic devices is 4 : 1 and the highest photovoltaic properties are achieved based on ZnPor–(O–ZnPc)4 : PCBM (4 : 1) annealed at 140 °C in a vacuum for 20 min. The highest PCE is 2.08.
Direct Synthesis of New Zircon‐Type ZrGeO4 and Zr(Ge,Si)O4 Solid Solutions

A new phase of ZrGeO 4 was hydrothermally synthesized from a mixture of ZrOCl 2 solution and GeO 2 powder at 240°C. X-ray diffractometry patterns of synthesized ZrGeO 4 particles, which had better crystallinity than ZrSiO4 particles prepared by the same process from ZrOCl 2 and tetraethoxysilane, could he indexed for a zircon-type tetragonal structure, having a 0 = 0.6694(0) and c 0 = 0.6265(7) nm. The cla ratio of synthesized ZrGeO4 (0.9360) was larger than that of ZrSiO4 (0.9054). Solid solutions with zircon-type structure over the whole composition range in the ZrGeO 4 -ZiSiO 4 system were also directly synthesized through the same solution route. The secondary particle size of zircon-type Zr(Ge,Si)O 4 solid solutions decreased, and its morphology gradually changed from octahedron-like to blood-red cell-like with decreased GeO 2 content.
An investigation on the optimal location of ozonation within biological treatment for a tannery wastewater

The objective of this study was to evaluate the optimal location of ozonation within biological treatment for a typical tannery wastewater by giving special attention to biodegradability-based chemical oxygen demand (COD) characterization. As treating the raw tannery effluent solely by biological treatment is not adequate to meet the discharge standards owing to the high level of biorecalcitrant COD at the outlet, the application of chemical oxidation, i.e. ozone together with biotreatment (pre-ozonation or in mid-ozonation or post-ozonation) was investigated. The tannery effluent under investigation had initially inert soluble COD (SI1) and particulate COD (XI1) fractions corresponding to 9% and 13% of the total COD (CT1), respectively, whereas each component of the biodegradable part—readily biodegradable COD (SS1), rapidly hydrolysable COD (SH1), and slowly hydrolysable COD (XS1)—accounted for around 26% of the total COD (CT1). Pre-ozonation, undesirably competing with biotreatment for the removal of degradable organics, was shown to be insufficient both in terms of total COD (CT1) and inert COD (CI1) removal efficiencies. The scheme of biological treatment + ozonation + biological treatment could be applied successfully when 42.8 mg O3 min−1 was introduced for 5 min with a utilized ozone percentage of 76% at a point in biological treatment where the readily biodegradable COD (SS1) was depleted through biochemical reactions. Such an alternative yielded satisfactory outcomes when both total COD (CT) and inert COD (CI) removal efficiencies per utilized ozone ratios were considered. With post-ozonation, on the other hand, the highest inert COD (CI) removal efficiencies together with an effluent quality meeting the discharge standards could be obtained. Copyright © 2006 Society of Chemical Industry
Diffusion coefficients of water and organic volatiles in carbohydrate‐water systems

Summary. The diffusion coefficients of water, Dw, and acetone, Da, in aqueous solutions of malto-dextrin have been determined over a range of moisture contents of the malto-dextrin above 10%. At a few selected moisture contents, the diffusion coefficients of ethyl acetate, benzene, carbon tetrachloride, camphor and methane have also been determined. Diffusion coefficients were derived from measurements of sorption and desorption by a malto-dextrin layer. The diffusion coefficient was found to be dependent on both the moisture contents and the size of the diffusing molecule. Over the range of moisture contents investigated, log Dw was found to be proportional to Cw-1 and log Da proportional to Cw-1/2, where Cw is the concentration of water (kg/m3) in the malto-dextrin. For the compounds studied, the logarithm of the diffusion coefficient measured at a moisture content of 20.1% was found to be approximately proportional to the molecular ‘diameter’ of the diffusant. This knowledge helps to explain the phenomenon of flavour retention during the drying of liquid foods.
Photocatalytic Performance of ZnO: Al Films under Different Light Sources

ZnO and Al doped ZnO films were produced by spray pyrolysis. The films were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-vis spectroscopy, and photoluminescence. Their photocatalytic activity was evaluated by the decomposition of the methyl orange dye using different light sources: ultraviolet light, artificial white light, and direct sunlight. The films were also tested under darkness for comparison. The ZnO films were able to degrade the test pollutant under UV and sunlight in more than a 60% after 180 min of irradiation and a scarce degradation was obtained using white light. However, the Al doped ZnO films presented a very high degradation rate not only under UV and sunlight (100% degradation), but also under white light (90% degradation after the same irradiation time). An unexpected high degradation was also obtained in the dark, which indicates that a nonphotonic process is taking place parallel to the photocatalytic process. This can be due to the extra electrons—provided by the aluminum atoms—that migrate to the surface and produce radicals favoring the decomposition process even in the dark. The high activity achieved by the ZnO: Al films under natural conditions can be potentially applied to water treatment processes.
Distributed Matrix Product State Simulations of Large-Scale Quantum Circuits

Before large-scale, robust quantum computers are developed, it is valuable to be able to classically simulate quantum algorithms to study their properties. To do so, we developed a numerical library for simulating quantum circuits via the matrix product state formalism on distributed memory architectures. By examining the multipartite entanglement present across Shor’s algorithm, we were able to eﬀectively map a high-level circuit of Shor’s algorithm to the one-dimensional structure of a matrix product state, enabling us to perform a simulation of a speciﬁc 60 qubit instance in approximately 14 TB of memory: potentially the largest non-trivial quantum circuit simulation ever performed. We then applied matrix product state and matrix product density operator techniques to simulating one-dimensional circuits from Google’s quantum supremacy problem with errors and found it mostly resistant to our methods.
The Submicron Atmospheric Aerosol as a Carrier of Reactive Chemical Species: Case of Peroxides

Abstract The submicron atmospheric aerosol carries short-lived, reactive chemical species, including hydrogen peroxide and organic peroxides, at concentrations as high as 1 mM in the associated water. This conclusion is based on equilibrium calculations and (limited) experimental data. Hydrogen peroxide and hydroxymethylhydroperoxide (HOCH2OOH) are especially likely to be found in the aqueous component of the atmospheric aerosol because of their very high Henry's law constants. Aerosol phase concentrations of hydrogen peroxide fall within a range in which significant biochemical effects have been observed when respiratory tract epithelial cells are treated with hydrogen peroxide solutions. This may help to explain the results of epidemiological studies that have shown that adverse health effects are associated with fine aerosols and/or sulfates. The submicron sulfate-containing aerosol is itself frequently a product of chemical reactions involving hydrogen peroxide, and hence a surrogate for the peroxide .
Synchronization of a Spin Transfer oscillator to a RF current : mechanisms and room-temperature characterization.

Spin transfer oscillators (STOs) are promising nanometer scaled oscillators (~100nm) for radiofrequency applications. They rely on the steady precession of the magnetization of a thin magnetic layer induced by spin-transfer torque (STT). A STO device based on a magnetic tunnel junction (MTJ) will typically generate an electrical signal with a frequency of the order of ten GHz and an output power of several nW. Compared to voltage controlled oscillators (VCO) used today for microwave generation, STOs have the advantage of having an important frequency tunability with current. However, criteria in terms of the quality of the output signal are not yet fulfilled for STO to be competitive.To enhance the STO signal properties, two suggestions are proposed: (i) optimization of the magnetic stack within a single STO device and (ii) synchronization of several STOs. The second approach was examined during this thesis: here we look at the electrical synchronization of a STO to a stabilized RF current source, or “injection-locking”. The case of a STO with homogenous magnetization of in-plane precession (IPP) type is investigated.Interestingly, synchronization of a STO at 2f, i.e. when the frequency of the injected current is close to twice the generation frequency of the STO, is favored compared to synchronization at f. The experimental results from several groups have shown both enhanced synchronization range and a more pronounced linewidth reduction at 2f.This singular behavior is examined first through an analytical study of magnetization dynamics along with numerical macrospin simulations, in order to identify synchronization mechanisms taking effect in the system.Indeed, current models (in particular the KTS auto-oscillator formalism) describe synchronization of a STO with making a clear distinction between synchronization at f and 2f, and the resulting predictions turn out to be insufficient at 2f. Here, by extension of the KTS formalism, the keys to the synchronization process at 2f are presented: frequency adjustment by adjustment of the oscillation amplitude via the STO non-linearity and modification of the anti-damping term through the phase-difference.The experimental characterization of the synchronized regime in a MTJ-based STO is also detailed in the manuscript. Utilizing experimental signal processing techniques in both frequency and temporal domain, we extract characteristic quantities for synchronization such as the locking-range and the phase-difference, and we compare these quantities with the analytical predictions. Finally, the effects of current injection on the coherence of the output signal are also discussed.
An electrochemical sensor based on a magnetic Fe3O4 nanoparticles and gold nanoparticles modified electrode for sensitive determination of trace amounts of arsenic(III)

A simple and sensitive method for the detection of arsenic(III) using a magnetic Fe3O4 nanoparticles and gold nanoparticles modified glassy carbon electrode (Au NPs/Fe3O4/GCE) was developed. The Fe3O4 nanoparticles were dropped onto a GCE and the gold nanoparticles were electrodeposited later. The resulting electrode surfaces were characterized with both field emission scanning electron microscopy (FESEM) and electrochemical impedance spectroscopy (EIS). Square wave anodic stripping voltammetry (SWASV) was performed for the determination of arsenic(III). The obtained results show that the sensitivity of arsenic(III) is significantly improved on Au NPs/Fe3O4/GCE in comparison with Au NPs/GCE. Under optimal conditions, the detection limit (S/N = 3) was 0.00097 μg L−1. In addition, the modified electrode exhibited excellent reproducibility and high stability. The developed method was successfully applied to determine arsenic(III) in real water samples with satisfactory results.
Simple and fully automated preparation of [carbonyl-11C]WAY-100635

So far, [carbonyl-11C]WAY-100635 is the PET-tracer of choice for 5HT1A-receptor-imaging. Since the preparation is still a challenge, we aimed at (1) the evaluation of various essential parameters for the successful preparation, (2) the simplification of the radiosynthesis and (3) the establishment of a safe and fully automated system. The preparation is based on a commercial synthesizer and all chemicals are used without further processing. We found a low failure rate (7.7%), high average yield (4.0 ± 1.0 GBq) and a specific radioactivity of 292 ± 168 GBq/μmol (both at the end of synthesis, EOS).
Educating Primary Care Providers on the Recommended Use of Cologuard

Background: In August of 2014, Cologuard was approved by the Food and Drug Administration (FDA) as a colorectal (CRC) screening method for average-risk adults. CRC is the second leading cause of cancer related deaths in the United States (US); therefore, it is extremely important to understand and be knowledgeable of how, when, and why Cologuard should be prescribed. Objective: The purpose of this quality improvement (QI) project is to determine provider’s knowledge of recommended national guidelines regarding Cologuard prescribing preand posteducational intervention. Design: Quantitative study design is incorporated in the project, using a short multiple-choice preand post-survey and informational Cologuard brochure. Setting: One rural primary care office in Safford, Arizona. Participants: Primary care providers. Measurements: Using measurements of central tendency with the results from the pre and postsurvey. Results: The overall results showed that participants (n=4) for the pre-survey revealed a mean score of 75% and participants (n=2) for the post-survey revealed a mean score of 84.62%. Three medical doctors and one nurse practitioner participated in the pre-survey and two medical doctors participated in the post-survey. One medical doctor participated in the post-survey twice due to not being able to find the brochure initially and the other medical doctor claimed he/she could not find the brochure; however, scores still improved by 9.62% from pre-survey to postsurvey.
Biological-Mathematical Modeling of Chronic Toxicity.

Abstract : The objectives of the project 'Biological-Mathematical Modeling of Chronic Toxicity' were to study the factors affecting the fate of inhaled vapors in the body and to develop a mathematical model. The main accomplishments are: (1) A general pharmacokinetic model for inhalation administration, based on physiological parameters of the exposed subject and on physical and chemical properties of the inhaled substance, was defined. (2) Information on interspecies differences was extracted from the literature; partition coefficients of eight organic solvents were determined for eight tissues of three species (man, monkey, rat); steady state clearances calculated from pulmonary uptake, and intrinsic clearance determined from vapor distribution in rats were used in the model as elimination rate constants. (3) The models were used to evaluate the effects of the following parameters on uptake, distribution and elimination of inhaled vapors: solubility, metabolism, body build, interspecies differences, physical exertion, exposure duration, exposure repetition, and short-term excursion limit. (4) Nonlinear dependence of pulmonary uptake on exposure concentration was observed in the animal model. (5) Reduced pulmonary uptake and quantitative and qualitative changes in elimination were observed if two vapors were inhaled simultaneously.
Theoretical Debye–Waller factors of α-MoO3 estimated by an equation-of-motion method

EXAFS oscillations of MoO3, which has a highly asymmetric local structure, have been calculated using backscattering amplitudes and phase shifts derived from the FEFF8 code and using Debye–Waller factors from an equation-of-motion method. They were compared with polarization-dependent empirical EXAFS data of the α-MoO3 single crystal at various temperatures. The theoretical EXAFS oscillations of Mo—O bonds for the [001] direction of the single crystal, where two symmetric Mo—O bonds exist, reproduced well the experimental data. On the other hand, the calculated data for the [100] direction, which contain two asymmetric Mo—O bonds with different bond lengths, agree well with the experimental data only after adjustment of the amplitude reduction factors for different Mo—O bonds. EXAFS oscillations of MoO3 powder were also calculated by the same method, and theoretical parameters that could reproduce the experimental data were found. These results suggest that the equation-of-motion method can evaluate the Debye–Waller factors efficiently in molecules with asymmetric local structures and can reduce curve-fitting parameters.
The effect of temperature on rates of sulfate reduction in marine sediments

Abstract Rates of sulfate reduction in sediments of Long Island Sound have been determined, as a function of temperature, via the 35S radiotracer method. Temperature dependence was measured either by following changes in rates in intact cores with seasonal changes in temperature, or by conducting laboratory experiments on homogenized sediments under controlled temperatures. At constant temperature, a large range of sulfate reduction rates were observed for the study sites. In both the intact cores and the laboratory experiments, sediments with lower rates of sulfate reduction exhibited a more pronounced temperature dependence. Apparent activation energies determined using the Arrhenius equation show a systematic trend with sulfate reduction rate when temperature was normalized. As the rate of sulfate reduction decreased, the apparent activation energy increased from 36 to 132 kJ/mole. Although this observation can be interpreted in a number of ways, it is suggested that susceptibility of organic matter to.
Variabilidade espacial e sazonal da concentração de elementos-traço em sedimentos do sistema estuarino de Santos-Cubatão (SP)

Multi-element analyses of sediment samples from the Santos-Cubatao Estuarine System were carried out to investigate the spatial and seasonal variability of trace-element concentrations. The study area contains a rich mangrove ecosystem that is a habitat for tens of thousands of resident and migratory birds, some of them endangered globally. Enrichments of metals in fine-grained surface sediments are, in decreasing order, Hg, Mn, La, Ca, Sr, Cd, Zn, Pb, Ba, Cu, Cr, Fe, Nb, Y, Ni and Ga, relative to pre-industrial background levels. The maximum enrichment ranged from 49 (Hg) to 3.1 (Ga). Mercury concentrations were greater in the Cubatao river than in other sites, while the other elements showed greater concentrations in the Morrao river. Concentrations of Mn were significantly greater in winter and autumn than in summer and spring. However, other elements (e.g. Cd and Pb) showed the opposite, with greater concentrations in summer and spring. This study suggests that seasonal changes in physical and chemical conditions may affect the degree of sediment enrichment and therefore make the assessment of contamination difficult. Consequently, these processes need to be considered when assessing water quality and the potential contamination of biota.
Synthesis of solid, spherical CeO2 particles prepared by the spray hydrolysis reaction method

To avoid the formation of hollow particles during spray pyrolysis, a spray hydrolysis reaction method (SHRM) was studied. Unlike the conventional spray pyrolysis that uses metal salt as a precursor and dry air as a carrier gas, the SHRM introduces a mixture of metal salt and dimethyl oxalate (DMO) as precursors and a gas mixture of water vapor and air as the carrier gas. Spherical, solid CeO2 particles characterized by SEM, BET, and density analysis were produced by the SHRM using Ce(NO3)3 and DMO as the precursors. DMO, as an internal precipitant, hydrolyzed and produced oxalic acid, which precipitated with cerium ions to form volume precipitation in the whole droplet at enough temperature and relative humidity. The volume precipitation induced by the in situ formation of oxalic acid in the whole droplet prevented Ce(NO3)3 nucleation at the droplet surfaces, thus avoiding the formation of hollow particles which usually occur in the conventional spray pyrolysis process. XRD and IR analysis showed that cerium oxalate was an intermediate product in the SHRM process.
Characterization of Opioid Receptors

This unit presents two convenient radioligand binding assay methods for opioid receptors. These are applicable to all three of the opioid receptors that have been cloned to date (the mu, kappa and delta receptors), and can be used with numerous commercially available radiolabeled ligands. Moreover, they can serve as reasonable starting points in the development of new assays. A method for determining the binding of radioligand to cloned opioid receptors expressed on the surface of cultured cells is detailed along with a similar method to study radioligand binding to receptors from tissue homogenates. Also included is a procedure for titrating inhibitors of opioid receptor‐ligand binding, along with guidelines for analysis of the resulting data.