DOUBLESLICING: a non-iterative single profile multi-exponential curve resolution procedure. Application to time-domain NMR transverse relaxation data

A new non-iterative curve resolution technique for resolving single decay profiles is proposed. The new technique, called DoubleSlicing, is based on the Decra (Direct Exponential Curve Resolution Algorithm) principle. While the original Decra was designed to resolve several decay curves simultaneously and thus fitting common pure exponentials, DoubleSlicing can resolve single decay profiles by a simple double data transformation followed by an analytical and unique three-way decomposition. The new approach is successfully demonstrated on experimental NMR CPMG relaxation data, measured on combinations of unmixed paramagnetic CuSO(4) solutions. Decay signals of the water component were acquired following an innovative experimental design that ensured no interaction between the components present in each sample under observation. DoubleSlicing proved to be accurate in estimating relaxation times differing in one order of magnitude (range: 19.6-159.4ms). Its performance was comparable to discrete exponential fitting with the advantage of being much faster - in terms of computation time, DoubleSlicing outperformed exponential fitting by a factor of four.     

Effect of mating delay on the ovary of Melipona quadrifasciata anthidioides (Hymenoptera: Apidae) queens

The effect of mating delay on the ovary structure of virgin queens of Melipona quadrifasciata anthidioides (Hymenoptera: Apidae) was investigated. Virgin queens 15, 20, 25 and 30 days old were dissected to analyze their degree of ovary degeneration. To verify whether the degeneration would cause permanent sterility, virgin queens of the same ages (15, 20, 25 and 30 days) were mated and accompanied for at least 14 days to verify whether there was physogastry and then dissected. The ovaries were analyzed by histology, histochemical tests and TUNEL to verify programmed cell death. The results showed that mating delay interrupted oogenesis preventing vitellogenesis. Mating delay results in ovary degeneration which increased with queen age. However, even when there was ovariole degeneration, 25-day-old virgin queens after mating presented normal ovariole activation.     

Influence of some sugars on the thermal,rheological and morphological properties of “pinhão” starch

When starch is incorporated into puddings, desserts, and other foods containing sugar as the main ingredient, it will have an effect on the gelatinisation temperature and pasting properties. Many studies have been undertaken to investigate the effect of several sugars in foods and starches, as well as their physicochemical and functional properties. These studies have verified the significant influence on these properties, which are dependent on the nature of sugar and of starch. In this study, pinhão starch was extracted in the laboratory and was added, stirring for 60 min, to solutions at 1 % of each of the following sugars: fructose, glucose, sucrose, and 0.5 % fructose and 0.5 % glucose. After this time, the slurry was filtered, washed, dried at 40 °C and kept in a desiccator over anhydrous calcium chloride until constant mass. The effects of each sugar on the surface of the pinhão starch granules were observed using the non-contact method of atomic force microscopy, whereby it was possible to verify a decrease in the average diameter and an increase in the average roughness. X-ray diffractometry made it possible to evaluate the degree of relative crystallinity, which was proportional to the roughness and inversely proportional to the gelatinisation enthalpy (ΔH), which was studied by differential scanning calorimetry.     

A comparative multi-reference configuration interaction study of the low-lying states of two thione isomers of thiophenol

Multi-reference configuration interaction, MR-CI (including extensivity corrections, named +Q), calculations were performed on the S₀–S₃ states of cyclohexa-2,4-diene-1-thione (thione 24 ) and cyclohexa-2,5-diene-1-thione (thione 25 ), which are thione isomers of thiophenol. Several types of uncontracted MR-CIS and MR-CISD wavefunctions were employed, comprising MR-CI expansions as large as ~365 × 10⁶ configuration state functions. The nature of the studied excited states was characterized. Vertical excitation energies (ΔE) and oscillator strengths (f) were computed. The most intense transitions (S₀ → S₂ for 24 and S₀ → S₃ for 25 ) did not change with the wavefunction, although a variation as large as ~1 eV was obtained for the S₃ state of 24 , at the highest (MR-CI+Q) level. On the other hand, ΔE changed at most by ~0.56 eV for 25 as the wavefunction changes, at the same level. The S₁ state of both thiones was found to have nπ* character and is in the visible region. For 24 , S₂ and S₃ are ππ* and nπ* states, respectively, while for 25 the reverse order is obtained. S₂ and S₃ are in the range ~3.5 to 5.2 eV, again at the highest level. It is the first time that the excited states of the title molecules are studied. The computed results agree with the experimental onset of photoreactions of thiones 24 and 25 found by Reva et al (Phys. Chem. Chem. Phys., 2015 , 17, 4888).     

In-Situ Synthesis and Characterization of Nanocomposites in the Si-Ti-N and Si-Ti-C Systems

The pyrolysis (1000 °C) of a liquid poly(vinylmethyl-co-methyl)silazane modified by tetrakis(dimethylamido)titanium in flowing ammonia, nitrogen and argon followed by the annealing (1000–1800 °C) of as-pyrolyzed ceramic powders have been investigated in detail. We first provide a comprehensive mechanistic study of the polymer-to-ceramic conversion based on TG experiments coupled with in-situ mass spectrometry and ex-situ solid-state NMR and FTIR spectroscopies of both the chemically modified polymer and the pyrolysis intermediates. The pyrolysis leads to X-ray amorphous materials with chemical bonding and ceramic yields controlled by the nature of the atmosphere. Then, the structural evolution of the amorphous network of ammonia-, nitrogen- and argon-treated ceramics has been studied above 1000 °C under nitrogen and argon by X-ray diffraction and electron microscopy. HRTEM images coupled with XRD confirm the formation of nanocomposites after annealing at 1400 °C. Their unique nanostructural feature appears to be the result of both the molecular origin of the materials and the nature of the atmosphere used during pyrolysis. Samples are composed of an amorphous Si-based ceramic matrix in which TiN_xC_y nanocrystals (x + y = 1) are homogeneously formed “in situ” in the matrix during the process and evolve toward fully crystallized compounds as TiN/Si₃N₄, TiN_xC_y (x + y = 1)/SiC and TiC/SiC nanocomposites after annealing to 1800 °C as a function of the atmosphere.     

Simulation of Organic Liquid Product Deoxygenation through Multistage Countercurrent Absorber/Stripping Using CO2 as Solvent with Aspen-HYSYS: Process Modeling and Simulation

In this work, the deoxygenation of organic liquid products (OLP) obtained through the thermal catalytic cracking of palm oil at 450 °C, 1.0 atmosphere, with 10% (wt.) Na₂CO₃ as a catalyst, in multistage countercurrent absorber columns using supercritical carbon dioxide (SC-CO₂) as a solvent, with an Aspen-HYSYS process simulator, was systematically investigated. In a previous study, the thermodynamic data basis and EOS modeling necessary to simulate the deoxygenation of OLP was presented. This work addresses a new flowsheet, consisting of 03 absorber columns, 10 expansions valves, 10 flash drums, 08 heat exchanges, 01 pressure pump, and 02 make-ups of CO₂, aiming to improve the deacidification of OLP. The simulation was performed at 333 K, 140 bar, and (S/F) = 17; 350 K, 140 bar, and (S/F) = 38; 333 K, 140 bar, and (S/F) = 25. The simulation shows that 81.49% of OLP could be recovered and that the concentrations of hydrocarbons in the extracts of absorber-01 and absorber-02 were 96.95 and 92.78% (wt.) on a solvent-free basis, while the bottom stream of absorber-03 was enriched in oxygenated compounds with concentrations of up to 32.66% (wt.) on a solvent-free basis, showing that the organic liquid products (OLP) were deacidified and SC-CO₂ was able to deacidify the OLP and obtain fractions with lower olefin contents. The best deacidifying condition was obtained at 333 K, 140 bar, and (S/F) = 17.     

Computational analysis of the SARS-CoV-2 and other viruses based on the Kolmogorov’s complexity and Shannon’s information theories

Nonlinear Dynamics - This paper tackles the information of 133 RNA viruses available in public databases under the light of several mathematical and computational tools. First, the formal concepts...     

The adsorption of lysozymes: A model system

Hen egg white lysozyme was adsorbed onto clean borosilicate glass and n-pentyl silane-treated glass surfaces. Both modified (reductively methylated) and native lysozyme were studied. Variable angle X-ray photoelectron spectroscopy (VA-XPS) suggested differences in the nature of the adsorbed layer depending on substrate properties, as well as on degree of methylation of the protein. Adsorbed film thickness (as measured in the dehydrated state by XPS) ranged from 14 Å on hydrophilic glass to 25 Å on the hydrophobic surface. Degree of surface coverage ranged from 45% on the hydrophobic to 69% on the hydrophilic surface. The results suggest that lysozyme unfolds to a greater extent and covers more surface on the hydrophilic glass, possibly due to strong electrostatic interactions at the pH 7.4 conditions used in the study. An analysis of the surface structure of native hen lysozyme by molecular graphics has also been performed, suggesting that adsorption on hydrophobic surfaces should occur via the hydrophobic patch opposite the enzyme active site cleft. A comparison with human lysozyme has also been made using total internal reflection fluorescence (TIRF) spectroscopy to measure protein adsorption on model surfaces. The two proteins have significantly different interfacial properties.     

The effect of power bleaching actived by several light sources on enamel microhardness

The purpose of this study was to evaluate the influence of different light sources for in-office bleaching on surface microhardness of human enamel. One hundred and five blocks of third molars were distributed among seven groups. The facial enamel surface of each block was polished and baseline Knoop microhardness of enamel was assessed with a load of 25 g for 5 s. Subsequently, the enamel was treated with 35% hydrogen peroxide bleaching agent and photo-activated with halogen light (group A) during 38 s, LED (group B) during 360 s, and high intensity diode laser (group C) during 4 s. The groups D (38 s), E (360 s), and F (4 s) were treated with the bleaching agent without photo-activated. The control (group G) was only kept in saliva without any treatment. Microhardness was reassessed after 1 day of the bleaching treatment, and after 7 and 21 days storage in artificial saliva. The mean percentage and standard deviation of microhardness in Knoop Hardness Number were: A 97.8 ± 13.1 KHN; B 95.5 ± 12.7 KHN; C 84.2 ± 13.6 KHN; D 128.6 ± 20.5 KHN; E 133.9 ± 14.2 KHN; F 123.9 ± 14.2 KHN; G 129.8 ± 18.8 KHN. Statistical analysis (p < 0.05; Tukey test) showed that microhardness percentage values were significantly lower in the groups irradiated with light when compared with the non-irradiated groups. Furthermore, the non-irradiated groups showed that saliva was able to enhance the microhardness during the measurement times. The enamel microhardness was decreased when light sources were used during the bleaching process and the artificial saliva was able to increase microhardness when no light was used.     

Induced polarization forward modelling using finite element method and the fractal model

The modeling of induced polarization data from 2D and 3D geological medium was developed. We applied the finite element method and the fractal model to complex resistivity of rocks as an intrinsic electrical property of geological medium. The LU factorization and pre-conditioned complex bi-conjugated gradient method were applied to solve the complex linear equation system. The modeling implemented in this work was efficient and prompt. In addition, the induced polarization survey using the fractal model as intrinsic property of the medium is a promising method for environmental investigation.