Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts

The surface modification of TiO2 with molecular sized metal oxide clusters has recently been shown to be a promising approach for providing TiO2 with visible-light activity and/or improved UV activity. This short review summarizes the effects of the surface modification of TiO2 with the oxides of iron and tin selected from d- and p-blocks, respectively, on the photocatalytic activity. Fe(acac)3 and [Sn(acac)2]Cl2 chemisorption on the TiO2 surface occurs by ligand-exchange and ion-exchange, respectively. Taking advantage of the strong adsorption, we formed extremely small metal oxide clusters on TiO2 by the chemisorption–calcination cycle (CCC) technique with their loading amount strictly controlled. The iron oxide surface modification of P-25 (anatase/rutile = 4 : 1, w/w, Degussa) gives rise to a high level of visible-light activity and a concomitant increase in the UV-light activity for the degradation of model organic pollutants. On the other hand, only the UV-light activity is increased by the tin oxide surface modification of ST-01 (anatase, Ishihara Sangyo). This striking difference can be rationalized on the basis of the material characterization and DFT calculations, which show that FeOx surface modification of rutile leads to visible-light activity, while SnO2-modified anatase enhances only the UV-light activity. We propose the mechanisms behind the FeOx and SnO2 surface modification, where the surface-to-bulk and bulk-to-surface interfacial electron transfer are taken into account in the former and the latter, respectively.
Dielectric breakdown of a residual SF/sub 6/ plasma at 3000 K under diatomic equilibrium

A residual plasma at 3000 K and under diatomic equilibrium is left inside an axially blown gas blast SF/sub 6/ circuit breaker after the thermal extinction of an arc. The breakdown of such a residual plasma depends on the electron generation and loss mechanisms. Altogether six ionization and chemical reactions relevant to the time scale of breakdown have been taken into account. It has been found that the critical field strength for breakdown is proportional to the pressure and is equal to 2.0 V/(m.Pa). This field strength is in agreement with the experimental results.
Atom‐Transfer Radical Batch and Semibatch Polymerization of Styrene

Batch and semibatch styrene polymerizations are carried out using a heterogeneous ATRP catalyst system that provides excellent molecular-weight control. The observed initiator efficiency is lower for semibatch operation due to the high initiator concentrations required to make a low-MW polymer. Experiments verified that the insoluble metal complex does not participate in the polymerization and that Cu(I) solubility is an order of magnitude higher than that of Cu(II). A mechanistic model, using kinetic coefficients from literature and the solubility data from this study, provides a good representation of the experimental results.
Designed Experiments for Reducing Antinutritive Agents in Soybean by Microwave Energy

To increase biological benefit and ease of digestion and decrease antinutrient compounds in legumes, traditional procedures, heating or blanching, are generally used. The use of microwave energy is more efficient than the traditional heating treatment. The characteristic feature of microwave heating is that it ensures homogeneous operation in the whole volume of substance, great penetrating depth, and selective absorption. The effect of microwave energy for reducing enzyme activity in whole soybeans has been investigated. This application has appeared in the literature; however, the optimal physical parameters were not researched. All of the experiments were performed with Labotron 500 vacuumable microwave equipment. The experiments investigated here were carefully designed to find the optimum conditions for the treatment. The paper gives the results and a description of the statistical methods with which the evaluation was more effective and informative even though fewer measurements were required. These laboratory-scale results are easily extendible to factory-scale as well.
Synthesis of Enantiomerically Pure N-tert-Butanesulfinyl Imines (tert-Butanesulfinimines) by the Direct Condensation of tert-Butanesulfinamide with Aldehydes and Ketones

Experimental details for the first general methods for the one-step preparation of N-tert-butanesulfinyl imines (tert-butanesulfinimines) (2) from aldehydes and ketones is described. To effect the condensations of tert-butanesulfinamide (1) with aldehydes, the Lewis acidic dehydrating agents MgSO4, CuSO4, or Ti(OEt)4 are employed. Aldehyde condensations mediated by MgSO4 proceed in high yields (84−96%) when an excess of aldehyde is used. In contrast, only a slight excess of aldehyde (1.1 equiv) relative to tert-butanesulfinamide provides sulfinimines in high yields when the more Lewis acidic dehydrating agent CuSO4 is used. The CuSO4-mediated procedure is effective for a wide range of aldehydes, including sterically demanding aldehydes, such as isobutyraldehyde (90%), and electron-rich aldehydes, such as p-anisaldehyde (81%). The still more Lewis acidic Ti(OEt)4 and Ti(O-i-Pr)4 also afford N-tert-butanesulfinyl aldimines from especially unreactive aldehydes, such as pivaldehyde (82%). In addition, Ti(OEt).
Adjoint-Driven Deep-Learning Seismic Full-Waveform Inversion

Seismic full-waveform inversion (FWI) aims to build high-resolution images of the physical properties of the subsurface. However, the ill-posedness and nonlinear problems pose a great challenge to the high-resolution reconstruction. Although the nonlinear problem can be mitigated by matching a subset of observation data, the resulting images are generally low-resolution background structures. Regularization-based techniques can mitigate the ill-posedness of FWI, but the iterative method suffers from the cycle-skipping and computational burden problems. To overcome these problems, we develop an adjoint-driven deep-learning FWI (AD-DLFWI) approach which utilizes the fully convolutional network (FCN) to invert subsurface velocity from reflection seismic data. Specifically, AD-DLFWI is implemented in a two-step iterative scheme, in which an optimal update result at each step is learned via a FCN-based learned updating operator. The proposed approach uses the seismic image of applying the adjoint operator of the scattering wave equation, which is equivalent to the gradient of classical FWI, as the data engine of FCN. Inspired by the wave-equation migration velocity analysis approach, we propose to unfold the gradient of FWI into the common-source domain to keep the information about the measure of velocity error. To ensure the interpretability of each network’s role, we design a two-step training scheme to successively reconstruct the low and high wavenumber components of subsurface velocity. Using synthetic experiments with reflection-dominant seismic data, we have confirmed that the proposed FWI approach not only can provide a reliable velocity estimation but also is not sensitive to the cycle-skipping problem.
Liquid Crystal Digital Beam Steering Device Based on Decoupled Birefringent Deflector and Polarization Rotator

ABSTRACT We describe digital beam deflectors (DBDs) based on liquid crystals. Each stage of the device comprises polarization rotator and birefringent prism deflector. We used prisms made of the uniaxial smectic A (SmA) liquid crystal and a solid yttrium orthovanadate crystal. SmA prisms have high birefringence and can be constructed in a variety of shapes. We address the challenges of uniform alignment of SmA, such as elimination of focal conic domains. Rotation of linear polarization is achieved by electrically switched twisted nematic or electrically controlled birefringent cell. We describe a four-stage DBD steering a normally incident laser beam within ±56 mrad range with 8 mrad steps.
Development of Large-scale Synthetic Process for Antitumor Agent EO9

A convenient large-scale preparation of the indoloquinone antitumor agent EO9 has been developed. A Nenitzescu reaction has been used to prepare the indole skeleton having all functional groups necessary for its conversion into a key intermediate in a short synthesis of the indoloquinone EO9. Moreover, the hazardous reagent, Fremy's salt was replaced by safer one, [bis (trifluoroacetoxy) iodo] benzene, for oxidation of the 4-aminoindole to the corresponding indoloquinone, and high quality EO9 was easily obtained by choosing acetonitrile as the solvent in the substitution reaction of the methoxy group with ethylenimine to introduce the aziridinyl group into the precursor.
A New Highly Sensitive 1H-14N Nuclear-Quandrupole Double-Resonance Technique

Abstract A new highly sensitive 1 H- 14 N nuclear-quadrupole double-resonance technique using magnetic field cycling is presented. It is based on a resonant proton-nitrogen coupling at ν H = ν 0 and on the excitations of the two other 14 N NQR transitions by a two-frequency irradiation or by a train of frequency sweeps. The sensitivity and resolution of the new technique are estimated. Some typical examples of its application are presented.
Inelastic collisions of atomic antimony, aluminum, erbium and thulium below 1 K

Inelastic collision processes driven by anisotropic interactions are investigated below 1 K. Three distinct experiments are presented. First, for the atomic species antimony (Sb), rapid relaxation is observed in collisions with He. We identify the relatively large spin-orbit coupling as the primary mechanism which distorts the electrostatic potential to introduce significant anisotropy to the ground S3/2 state. The collisions are too rapid for the experiment to fix a specific value, but an upper bound is determined, with the elastic-to-inelastic collision ratio γ ≤ 9.1×102. In the second experiment, inelastic mJ -changing and J-changing transition rates of aluminum (Al) are measured for collisions with He. The experiment employs a clean method using a single pump/probe laser to measure the steady-state magnetic sublevel population resulting from the competition of optical pumping and inelastic collisions. The collision ratio γ is measured for both mJ and J-changing processes as a function of magnetic field and found to be in agreement with the theoretically calculated dependence, giving support to the theory of suppressed Zeeman relaxation in spherical P1/2 states [1]. In the third experiment, very rapid atom–atom relaxation is observed for the trapped lanthanide rare-earth atoms erbium (Er) and thulium (Tm). Both are nominally nonspherical (L 6= 0) atoms that were previously observed to have strongly suppressed electronic interaction anisotropy in collisions with helium (γ > 10–10, [2, 3]). No suppression is observed in collisions between these atoms (γ . 10), which likely implies that evaporative cooling them
MM2. A Hydrocarbon Force Field Utilizing VI and V2 Torsional Terms1j2

An improved force field for molecular mechanics calculations of the structures and energies of hydrocarbons is pre- sented. The problem of simultaneously obtaining a sufficiently large gauche butane interaction energy while keeping the hy- drogens small enough for good structural predictions was solved with the aid of onefold and twofold rotational barriers. The structural results are competitive with the best of currently available force fields, while the energy calculations are superior to any previously reported. For a list of 42 selected diverse types of hydrocarbons, the standard deviation between the calculat- ed and experimental heats of formation is 0.42 kcal/mol, compared with an average reported experimental error for the same group of compounds of 0.40 kcal/mol.
Development of bovine embryos after intracytoplasmic sperm injection (ICSI): effect of gamete donors, sperm chromatin structure and activation treatment Vývoj bovinních embryí po intracytoplasmatické injikaci spermatu (ICSI): vliv dárce gamet, chromatinové struktury spermatu a aktivačního ošetření

This work was undertaken to study the effect of gamete donors, sperm chromatin structure and activa- tion procedure on ICSI outcome. Four experiments were carried out. In Experiment 1, oocytes recovered from six donor cows by the ovum pick-up method (OPU) were matured and injected with the spermatozoa of one bull. The cleavage rate between individual donor cows ranged from 15.4 to 43.7%. Development of embryos to the M/B stages was observed in the case of three donor cows (4.3%, 6.7% and 21.4%, respectively). Embryos from the remaining three donor-cows did not reach this developmental stage. In Experiment 2, the oocytes recovered by OPU or from slaugh- tered animals were injected with spermatozoa from one of two bulls (A or B). The cleavage ratio was 15/28 (53.6%) and 7/53 (13.2%) for bulls A and B, respectively. The M/B stages were reached by 3/15 embryos (10.7%) and 1/7 embryo (1.9%). In Experiment 3, the IVM oocytes derived from abattoir ovaries were injected with the spermatozoa of two bulls (C or D) differing in their chromatin structure. The cleavage ratio was 31/98 (31.8%) and 36/83 (43.4%), respec- tively for oocytes injected with spermatozoa from bulls C and D. The M/B stages were reached by 8/98 embryos (8.2%) and 11/83 (13.2%), respectively for cleaved embryos derived from oocytes injected with sperms of bulls C and D. No relationship between developmental potential of embryos and sperm chromatin structure was observed. In Experiment 4, two different agents, either ethanol or calcium ionophore A23187, were used for the activation treatment of injected oocytes. The cleavage ratio for oocytes treated with A23187 and ethanol was relatively high in comparison with the control group (45.2% and 23.1% vs. 5.2%, respectively). The rate of development to the M/B stages was the highest for those activated with A23187 (11.6%), followed by ethanol (3.8%) and non-activated oocytes (0.0%). These results indicate that there are individual variations between bovine gametes from both male and female donors, regarding their development after ICSI. The quality of sperm chromatin structure did not affect the ICSI outcome. Moreover, though the artificial activation treatment of injected oocytes increased the developmental competence of embryos, however, the cleavage ratio and blastocyst yield still remain low.
In vitro antigenotoxic and anti-oxidative capacity of Hypnea musciformis (Wulfen) Lamouroux extract in human lymphocytes

Several hazardous substances, can damage our DNA in various ways. Defining these substances and the protective ones is very important. Therefore, researches have increased on various compounds based on natural sources which keep the harmful effects of these various agents at the minimum level. In the present study, we evaluated the potential genotoxic/ antigenotoxic/ antimutagenic activity of the crude chloroform: methanol (2:1) extracts of Hypnea musciformis (Wulfen) Lamouroux (HME), in human lymphocytes culture in vitro against genotoxic/mutagenic agents mitomycin C (MMC) and ethyl methanesulfonate (EMS) by using chromosome aberration (CA), sister chromatid exchange (SCE) and micronuclei (MN) assays, and also determined total antioxidant capacity (in soluble lipid and water), phenolic compound, protein, carbohydrate, vitamins (A, C and E) contents. The frequency of chromosome aberrations and SCE increased by MMC, were significantly decreased by HME (p < 0.05 for CA, p < 0.001 for SCE). The MN frequencies of the cells were significantly decreased by the treatment with HME plus MMC or EMS when compared with the positive controls (MMC or EMS) (p < 0.05). In conclusion, HME itself is not a clastogenic or cytotoxic substance. On the other hand, HME possesses a strong antigenotoxic, anti-clastogenic and protective effects against MMC in vitro.
Polyreactions in miniemulsions.

The process of miniemulsification allows the generation of small, homogeneous, and stable droplets of monomer or polymer precursors, which are then transformed by (as many as possible) polymer reactions to the final polymer latexes, keeping their particular identity without serious exchange kinetics being involved. The main focus of this Review is laid on a detailed description of the working principles of miniemulsions, the examination of the kinetics during the polymerization process, and the generation of different particle structures by appropriate thermodynamic handling. It will be shown that the strength of miniemulsions is the formation of polymeric nanoparticles consisting of polymers or polymer structures, which are not accessible by other types of heterophase polymerization. Non-radical polymerizations and the formation of hybrid materials by the encapsulation of resins, inorganic materials, or liquids are some examples showing the wide applicability of miniemulsions also for technologically relevant questions. With the miniemulsification of molten inorganic materials followed by a reaction, miniemulsions cross the border of polymers and open new possibilities in the fabrication of solid particles for material science.
New observations of a large concentration of ClO in the springtime lower stratosphere over Antarctica and its implications for ozone-depleting chemistry

New measurements of stratospheric chlorine monoxide (ClO) were made at McMurdo Station, Antarctica, during the austral spring of 1987. Rotational emission line spectroscopy, employing a ground-based detector, was used to determine mixing ratio profiles over the range about 17-45 km. A spectral band pass double that was used for similar measurements in 1986 allowed an improvement to be made in the definition of the anomalous low-altitude stratospheric ClO layer associated with springtime ozone depletion. A peak mixing ratio of 1.6 + or - 0.4 parts per billion by volume (ppbv) (95 percent confidence level) was found at 19.5 + or - 1 km at midday during the period September 20-24, 1987. The observed peak mixing ratio and diurnal behavior are discussed in relation to chemical depletion theories. Calculations indicate that the large observed ClO concentration provides an efficient closure for a catalytic Cl cycle through the ClO dimer mechanism, yielding good agreement with various observed features of O3 depletion.
New unsaturated copolyesters based on 2,5-furandicarboxylic acid and their crosslinked derivatives

The synthesis and characterisation of a novel family of unsaturated polyesters (UPs) and their crosslinked resins (UPRs) based on 2,5-furandicarboxylic acid (FDCA) are reported. Their original features stem from the use of FDCA as the aromatic monomer, and also from the fact that UPs are entirely based on renewable resources, oppositely to most reported materials which are typically based on petrochemicals or instead they are derived from both petrochemicals and a percentage of renewables. Additionally, instead of styrene, 2-hydroxyethylmethacrylate (HEMA) was used as the reactive solvent to obtain the UPRs. These novel resins showed adequate thermal and mechanical behavioural tendencies similar to petrochemical ones, namely high glass transition temperature (up to 104 °C) and good thermal stability (up to 230 °C). These characteristics enhance their prospects of being a successful renewable-based material.
A study of the effect of magnetic fields on the diffusion layer at the Fe/H2SO4 interface by holographic microphotography

The effect of externally imposed magnetic fields on the relaxation of the concentration diffusion layer at the Fe/0.5 mol dm(-3) H2SO4 interface after passivation of the iron electrode during potentiodynamic polarization was studied by holographic microphotography. The presence of a magnetic field was found to retard the relaxation process while the microturbulence was impeded.
Aplicação de metodologia de descoberta de conhecimento em dados públicos: explorando os sistemas DATASUS e ALICEWeb

Dissertacao de Mestrado apresentado ao PPGGCO - UNICESUMAR como pre-requisito obrigatorio a obtencao do titulo de Mestre em Gestao do Conhecimento nas Organizacoes. Linha de pesquisa: Organizacoes. Orientador: Prof.a Dra. Iara Carnevale de Almeida. Coorientador: Prof.o Dr. Marcelo Picinin Bernuci
Structure and Properties of Reduced Barium Niobium Oxide Single Crystals Obtained from Borate Fluxes

Single crystals of the reduced niobate Ba2Nb15O32 are produced by heating NbO2 in BaO·3B2O3 under high-vacuum conditions. The borate acts both as a source of BaO and as a flux for crystallization. The compound Ba2Nb15O32 crystallizes in space group R3 (a = 7.777 (1) A, c = 35.518 (6) A) and contains isolated [Nb6O12]O6 clusters arranged in layers. As side products, single crystals of the following phases are formed: Ba3Nb5O15 (space group P4/mbm, a = 12.598 (1) A, c = 3.9774 (5) A with a tetragonal tungsten bronze-type structure, and BaNb8O14 (space group Pcab, a = 9.4222 (9) A, b = 10.3649 (9) A, c = 23.716 (3) A), which contains [Nb6O12]O6 clusters in a three-dimensional arrangement, interconnected by three different modes of oxygen sharing. The new compound Ba2Nb15O32 exhibits a semiconductor-to-semiconductor transition at 170 K, coinciding with a transition from a weakly paramagnetic state to diamagnetism. Single-crystal resistivity measurements on Ba3Nb5O15 indicate a significant anisotropy (ρ⊥c = 55 ρ||c at 300 K) and small bandgap semiconducting behavior.
Greenhouse gas reduction by PV

A full CO/sub 2/-balance within the life-cycle of a PV-system requires examination of the CO/sub 2/ sinks and sources at the location and under the conditions of production, during transport, installation an operation, as well as at the site of recycling by PV energy systems may be incorrect if system borders are not set wide enough and remain on a national level, as can be found in the literature. For the examples of Brazil and Germany, the effective CO/sub 2/ reductions are derived, including possible interchange scenarios for production and operation of the PV systems considering the carbon dioxide intensity of the local electrical grids. In the case of Brazil also off-grid applications and the partial substitution of diesel generating sets by photovoltaics are examined. CO/sub 2/ reduction may reach 26805 kg/kW/sub p/ for the case of replacement of diesel generators in Brazil by PV.
CdSe nanoparticles grown with different chelates

Modified reverse micelles method allowing fabrication of CdSe nanoparticles in toluene solution in series of sizes with average diameter from 1.2 to 3.2 nm and size distribution ∼ 12-30 % is presented. Simple empirical relation between the CdSe nanoparticle diameter and exciton absorption wavelength is proposed, which allows to do prompt and effective monitoring the particles size and size distribution during the synthesis. Optical absorption and photoluminescence measurements as well as EDX demonstrated good quality of obtained nanocrystallites. Besides, study of nanoparticles produced using two complexing agents (SNTA and Trilon B) revealed similar stoichiometric and optical properties. Trilon B is suitable for CdSe nanoparticles growth instead of SNTA. Because of higher stability of the chelate complex of Trilon B and Cd 2+ ions, it is possible to use higher temperature for growth which allows preparation of large size nanocrystals.