Miracle-dz/UniFAR-FTUs huggingface dataset:
Intercalated hydrotalcite-like materials and their application as thermal stabilizers in poly(vinyl chloride)

The preparation of hydrotalcites with traditional materials is often based on the corresponding salts and alkali solutions. In this study, to facilitate industrial synthesis and take advantage of the lower cost during the process, a Ca–Al–HPO3–layered double hydroxide (LDH) was directly synthesized with calcium hydroxide, aluminum hydroxide, and sodium phosphite powders. X-ray diffraction, Fourier transform infrared, and scanning electron microscopy analyses confirmed the successful synthesis of the phosphite-intercalated hydrotalcite. Compared with Ca–Al–CO3–LDH, Ca–Al–HPO3–LDH enhanced the heat stability of poly(vinyl chloride) (PVC) in terms of both short-term and long-term stability because phosphite replaced the allyl chloride and reacted with the conjugated double bonds in PVC; this was deduced through a thermal aging test. The composites of Ca–Al–HPO3–LDH, zinc stearate, and calcium stearate had a synergetic effect when added to PVC and exhibited excellent thermal stability. In addition, the phosphite reacted with ZnCl2 in case of the phenomenon of zinc burning. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44896.
Novel Synthesis Route for Chitosan-Coated Zinc Ferrite Nanoparticles as Potential Sorbents for Wastewater Treatment

Magnetic chitosan–zinc ferrite (ChZnF) composites were proposed as potential adsorbents due to their appropriate physical characteristics and facile separation under external magnetic fields. The magnetic component (ZnFe2O4) was prepared by the sol–gel autocombustion method that yields nanometric spinel compounds with narrow size distribution and with low energy consumption. A certain amount of magnetic powder was dispersed consecutively by ultrasonication in a chitosan-PEG (polyethylene glycol) mixture, in order to obtain the desired nanocomposite. The as-obtained materials were characterized by FT-IR (Fourier transform infrared spectroscopy), XRD (X-ray diffraction), TEM (transmission electron microscopy), small-angle X-ray scattering, and Brunauer–Emmett–Teller test measurements. Finally, the chitosan-ferrite nanomaterial was successfully tested in simulated wastewater treatments. Different kinetic and equilibrium models have been fitted by nonlinear regression to analyze the adsorption data.
Pb electrodeposition from PbO in the urea/1-ethyl-3-methylimidazolium chloride at room temperature

In this study, we dissolved PbO in a new electrolyte urea/1-ethyl-3-methylimidazolium chloride (EMIC) and electrochemically extracted Pb. The electrochemical behavior of lead was investigated using chronoamperometric and cyclic voltammetric techniques. The cyclic voltammograms illustrated that lead reduction is quasi-reversible and follows a single-step, two-electron transfer process. The chronoamperometric experiments showed that lead reduction in the PbO–urea/EMIC system follows a 3D instantaneous nucleation and a diffusion-controlled growth at 353 K. The diffusion coefficient was 1.67 × 10−8 cm2 s−1. The effect of temperature on the electrochemical behavior of lead was investigated. Results showed that electrode reaction becomes more reversible as temperature increases from 343 to 373 K. The diffusion coefficients increase with increasing temperature and obey the Arrhenius' law. The activation energy is estimated to be 38 kJ mol−1. Electrodeposition experiments were conducted on tungsten substrates at different negative potentials and various temperatures. Scanning electron microscopy (SEM) images of electrodeposits showed that the Pb particles became smaller and are more densely distributed at more negative potentials and higher temperatures. The obtained electrodeposits were metallic lead, as verified by X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS).
A Study on the Stability Test for the Cream Containing Suaeda Asparagoides Extract

In the previous study, the anti-oxidant activity of extract/fraction of Sueada asparagoides (SA) was investigated and the results showed that the ethylacetate (EtOAc) fraction and its aglycone fraction had the best performance on the free radical scavenging activity, reactive oxygen species scavenging (ROS) activity and cell protective activity (J. Soc. Cosme. Scientists Korea, 33(3), 145 (2007)). In this study, the stability of cream containing 0.3% SA EtOAc extract (called extract below) was evaluated. pH, viscosity and absorbance (363 nm) were measured under the 4 different temperatures () and under the sun light at the 4 week intervals during the 12 weeks in total. The control cream without containing the extract did not show pH change under the different temperatures mentioned above. However, the pH of the cream the extract was decreased 0.08 at the temperature ranges of . Under the and sun light condition, the pH was decreased 0.51 and 0.66, respectively. The cream containing the extract did not show absorbance change at the temperature ranges of 0 to for 12 weeks. Instead, the absorbance of the cream treated under and sun light condition was decreased 7.6 % and 7.4 %, respectively. This decrease in absorbance is relatively small compared to the 48.3 % decrease of the extract sampled from the cream using ethanol solution. This indicates that the extract is stabilized in the cream. After treating the cream for 12 weeks under the different temperatures, the viscosity was measured for the cream containing the extract and control cream. The values were increased by 1,748 cPs in average compared to the initial value for the former and by 951 cPs in average for the latter. On the other hand, the viscosity of control cream treated under the sun light for 12 weeks was significantly decreased (4,022 cPs) relative to the cream containing the extract, which showed 2,484 cPs increase in viscosity. This indicates that the SA extract contributes to the stability of the emulsion product by protective effect to maintain the viscosity of the cream against sun light. In addition, any change in color or smell was not observed through 12 weeks of the experimental time period. Thus, it is concluded that it is still not clear in the stability of the cream containing the extract when it is stored for the long time. Accordingly, it is suggested that further study is needed to provide more information to the manufactures, who are seeking for the application of the extract to improve the anti-oxidant activity and stability of cosmetic products.
REBaCo2O5+δ (RE = Pr, Nd, and Gd) as promising oxygen electrodes for intermediate-temperature solid oxide electrolysis cells

Double-perovskite REBaCo2O5+δ (RE = Pr, Nd, and Gd) oxides were synthesized and evaluated as oxygen electrodes for intermediate-temperature solid oxide electrolysis cells (IT-SOECs). The crystal structures, thermal stability properties, electrical conductivities, and electrochemical performances of the REBaCo2O5+δ materials were investigated systematically. Among the three oxides, PrBaCo2O5+δ (PBCO) has the highest electrical conductivity of 645 S cm−1 at 600 °C. The electrical conductivity decreases as the ionic radius of the RE decreases, which is related to the increase in oxygen vacancy concentration. NdBaCo2O5+δ (NBCO) has the lowest polarization resistance of 0.95 Ω cm2 among the three oxides at 650 °C, which is mainly because NBCO has a better balance between thermal expansion compatibility and conductivity than PBCO and GdBaCo2O5+δ (GBCO). For electrochemical performance in SOECs, NBCO has the smallest current/voltage loss; at a voltage of 1.2 V, the power density of NBCO is 1.58 W cm−2 at 800 °C. Even at 700 °C, a maximum power density of 0.857 W cm−2 can still be achieved by NBCO. These results suggest that NBCO is a novel and promising candidate oxygen electrode material for IT-SOECs.
CHARACTERIZATION AND INTRINSIC DISSOLUTION RATE STUDY OF MICROWAVE ASSISTED CYCLODEXTRIN INCLUSION COMPLEXES OF GEMFIBROZIL

Objective: The aim of the present study was to carry out characterization and intrinsic dissolution rate study of microwave assisted inclusion complex of poorly water soluble, lipid lowering agent gemfibrozil [5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid] with naturally occurring β-cyclodextrins (CDs) or cycloheptaamylase. Methods: In this work, the phase solubility study was performed to find the ratio of drug and cyclodextrin complexes. Inclusion complexes were prepared by kneading and the prepared complex was subjected to microwave drying and conventional drying techniques. The prepared complexes were evaluated by intrinsic dissolution rate studies and equilibrium solubility study. Further characterization was done by Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC) and X-ray powder diffractometry (DSC). Results: The phase solubility studies showed a linear A L -type diagram indicating the formation of inclusion complexes in 1:1 molar ratio β-CD-gemfibrozil complex with maximum stability constant of 148.88 M -1 was selected for preparation of inclusion complex. The microwave dried product was identified as the inclusion complex with maximum IDR when compared to the conventional dried product. Conclusion: This study was concluded that the microwave drying is the most suitable of the previously occurring drying techniques. Since it showed the highest solubility and IDR value.
An assessment of some biomonitors indicative of occupational exposure to lead

The effectiveness of δ-aminolevulinic acid dehydratase (ALA-D), zinc protoporphyrin (ZPP), urinary δ-aminolevulinic acid (ALA-U) and metallothionein (MT) as potential biomonitors for health effects of lead was assessed in an occupationally exposed population. Fifty-one lead-exposed subjects and 47 nonexposed workers participated in the study. While ZPP was not a useful bioindicator for blood lead (BPb) levels below 30 μg/dl, ALA-D was found to be a more sensitive biomonitor than ALA-U and ZPP at BPb concentrations between 21 and 30 μg/dl. In turn, MT would not be a suitable indicator for health effects of lead in occupationally exposed subjects.
Dissolved phosphorus concentrations in Cayuga Lake system and differences from two analytical protocols

ABSTRACT Effler SW, Prestigiacomo AR, Hairston NG, Auer MT, Kuczynski A, Chapra SC. 2016. Dissolved phosphorus concentrations in Cayuga Lake system and differences from two analytical protocols. Lake Reserve Manage. 32:392–401. Differences in the concentrations of dissolved forms of phosphorus (P) measured with 2 widely used spectral protocols were documented and evaluated for Cayuga Lake, New York, and 4 of its primary tributaries. The analysis focuses on 2 operationally defined forms of dissolved P, soluble reactive P (SRP) and soluble unreactive P (SUP), which together constitute dissolved P (TDP). Direct comparisons were based on analysis of the results from the 2 protocols of split samples of year-round deep water representative of the entire water column during turnover and the respective dependencies of tributary concentrations on stream flow. Although the TDP concentrations converged for the 2 protocols, there were systematic differences for the contributions of SRP versus SUP (i.e., one protocol yielding lower SRP but higher SUP). The interpretive implications of the differences in the operationally defined concentrations from the 2 analytical protocols were considered in the context of common limnological and bioavailable paradigms for these forms of P, and the needs and structures of mechanistic P-eutrophication models. The lower SRP analytical protocol was favored because of its greater consistencies with the independent bioavailability results, limnological paradigms for dissolved forms of P, and contemporary mechanistic modeling. The differences between the 2 protocols are particularly problematic where contemporary mechanistic models are to be applied, requiring compensating differences in kinetic representations, and likely structure, for cases of higher SRP datasets attributable to the protocol.
SYNTHESIS OF (5R*,6R*)-6-(3-(TERT-BUTYLDIMETHYLSILYLOXY)PROP-1-YNYL)-5-HYDROXYPIPERIDIN-2-ONE.

The synthesis of racemic (5 R* ,6 R* )-6-(3-( tert -Butyldimethylsilyloxy)prop-1-ynyl)-5-hydroxypiperidin-2-one was accomplished in 10.3% overall yield over 7 steps. The key steps involved a Sonogashira coupling reaction to make an ene-yne ester and an azidolysis reaction of an epoxide ester to form a γ-lactone.
Asymmetric CAPM dependence for large dimensions: the Canonical Vine Autoregressive Model

We propose a new dynamic model for volatility and dependence in high dimensions, that allows for departures from the normal distribution, both in the marginals and in the dependence. The dependence is modeled with a dynamic canonical vine copula, which can be decomposed into a cascade of bivariate conditional copulas. Due to this decomposition, the model does not suffer from the curse of dimensionality. The canonical vine autoregressive (CAVA) captures asymmetries in the dependence structure. The model is applied to 95 S&P500 stocks. For the marginal distributions, we use non-Gaussian GARCH models, that are designed to capture skewness and kurtosis. By conditioning on the market index and on sector indexes, the dependence structure is much simplified and the model can be considered as a non-linear version of the CAPM or of a market model with sector effects. The model is shown to deliver good forecasts of Value-at-Risk.
Monolithische, anorganisch-organische Hybridmaterialien auf Sol-Gel-Basis für die Anwendung als Wärmedämmung

The present work shows the synthesis of porous, monolithical, organic-inorganic hybrid xerogels with low density using a sol-gel process with subsequent subcritical drying. A variety of different educts and routes of synthesis has been investigated. Using a co-gelation of TEOS (tetraethoxysilane) with the synthesized co-precursor AEGM (IUPAC: 15,15-diethoxy-3,3-dimethoxy-2,7,16-trioxa-11-aza-3,15-disilaoctadecan-9-ol) porous materials were obtained that could be dried subcritically, showing high mechanical stiffness (22,1MPa) and a heat conductivity as low as 27mW/(mK) at room temperature. These properties were found to be very similar to the properties of analogous hypercritically dried samples. The characterization, e. g. with nitrogen sorption and thermal methods leads to the hypothesis that the three-dimensional network of the porous solid consists of homogeneous hybrid particles. Additionally, pure inorganic materials have been formed by thermal decomposition of the organic fraction of the hybrid materials in oxidizing and inert atmospheres, respectively. These materials have also been characterized and show a slightly higher density compared to the hybrid materials, however, exhibiting very remarkable properties originating from the unusual combination of their temperature stability up to 400 ◦C and mechanical stiffness.
Size-controlled fabrication of silver nanoparticles using the Hedyotis puberula leaf extract: toxicity on mosquito vectors and impact on biological control agents

Mosquitoes vector important diseases, including malaria, dengue and Zika virus. The effective control and eradication of the mosquitoes can restrict the spread and severity of these diseases. Here the efficacy of silver nanoparticles (AgNPs) synthesized using the extract of Hedyotis puberula leaves on eggs, larvae and adults of Anopheles stephensi, Aedes aegypti and Culex quinquefasciatus. AgNPs were subjected to different biophysical analyses, including UV-Vis spectrophotometry, FTIR, XRD, AFM, SEM, TEM, EDX and DLS analysis. AgNPs were effective against the larvae of A. stephensi (LC50 16.58 μg ml−1), A. aegypti (LC50 18.05 μg ml−1) and C. quinquefasciatus (LC50 19.52 μg ml−1). AgNPs exerted complete egg mortality at 80 μg ml−1 against A. stephensi and at 100 and 120 μg ml−1 against A. aegypti and C. quinquefasciatus, respectively. LC50 of AgNPs on adults of A. stephensi, A. aegypti and C. quinquefasciatus were 33.11, 36.34 and 39.56 μg ml−1, respectively. Both the H. puberula leaf extract and AgNPs were tested against three mosquito biocontrol agents, Anisops bouvieri, Diplonychus indicus and Gambusia affinis. LC50 ranged from 1048 to 33 552 μg ml−1. Overall, the H. puberula aqueous leaf extract can be employed to fabricate eco-friendly AgNPs with mean size of 6–16 nm, highly effective on A. stephensi, A. aegypti and C. quinquefasciatus.
In Vitro Evaluation of Antimicrobial Activity of Fractions of Delonix Regia Leaf Extracts

The objective of the present investigation was to assess the antimicrobial potential of Delonix regia leaf extract fractions. The crude extracts (chloroform and methanolic) of the leaves of the plant were subjected to fractionation using n-hexane, ethylacetate and methanol. The fractions obtained (A-F) were tested for phytochemicals and the confirmation of the same were achieved by thin layer chromatographic analysis. The in vitro antimicrobial activity was done using cup and plate method using Escherichia coli, Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa and Aspergillus niger. The maximum antibacterial activity was exhibited by fractions E and F at concentration of 400 μg while fractions A and D were significantly effective against the fungal strain. The findings of the study provide a scientific basis to further investigate the potential of the leaves of D. regia. Key-words: Delonix regia, Anti-microbial activity, Leaf Extract
Consumption modeling based on Markov chains and Bayesian networks for a demand side management design of isolated microgrids

This paper proposes a novel simulator of energy consumption patterns that allows designing demand side management (DSM) strategies without economic incentives. The simulator emulates consumers' patterns with and without installed DSM interfaces, based on both actual consumption measurements and surveys applied to the inhabitants of an existing isolated microgrid (Huatacondo, Chile) that has a particular DSM strategy without economic incentives. The simulator uses Markov chains to generate data characterizing consumption patterns without DSM and Bayesian networks for cases in which the users respond to the DSM strategy. Data obtained from the simulator are used to derive a response model of the consumers to the DSM interface, which can be included for the energy management system design. Results show that the implemented strategy can be effective and can generate savings up to 4.45% in diesel consumption for an ideal case where all the dwellings have the interface installed. Copyright © 2016 John Wiley & Sons, Ltd.
Transition voltage spectroscopy analysis of charge transport through molecular nanojunctions

ABSTRACT Probing the position of frontier molecular orbitals (the highest occupied molecular orbital, HOMO or the lowest unoccupied molecular orbital, LUMO) with respect to the Fermi levels of the electrodes in the molecular junctions is of crucial importance to understand the charge transport behavior and realize the functions of the molecular junctions. Recently, transition voltage spectroscopy (TVS) has been presented to provide insight into the energy offset between the contact Fermi level and the nearest frontier molecular orbital energy responsible for molecular charge transport; this is accomplished by measuring the transition voltage required to generate the inflection behavior of a Fowler–Nordheim plot, i.e., the corresponding analysis of ln(I/V2) against 1/V for I(V) characteristics. One of the key advantages of the TVS is that it requires lower electric fields, which accordingly can avoid the breakdown of the junctions (due to very large electric fields reaching “resonant” condition). This review describes theoretical interpretations of TVS, and then covers the major advances regarding TVS as a promising spectroscopic tool for charge transport experiments in molecular-scale junctions.
Chapter 5: Information Systems based on (Linked) Open Data: From Openness to Innovation

Este livro contem os resultados do seminario dos Grandes Desafios da Pesquisa em Sistemas de Informacao no Brazil para o periodo de 2016 a 2026. Cada capitulo foi escrito por pesquisadores da comunidade cientifica brasileira em Sistemas de Informacao. Os desafios descritos neste livro sao reflexoes, previsoes da comunidade de Sistemas de Informacao a respeito dos desafios da area. Espera-se que este livro inspire e guia as estrategias de pesquisa na area de Sistemas de Informacao no Brasil nos proximos anos e que estes desafios sirvam de principios norteadores para o desenvolvimento de projestos que produzam avancos significativos para o Brasil, com impactos tecnologicos e sociais. I
On the unit cell volume expansion in homogeneous series of isotypic structures of “ionic” inorganic compounds

Abstract Within a “homogeneous” series of (crystal-chemically) isotypic structures one and only one chemical element E of the sum formula is replaced successively by heavier elements of the same group of the periodic table. For corresponding series of “ionic” compounds, a (coarse) “expectation value” ΔVth for the unit cell volume expansion following the replacement of E(i) by E(j) (with i<j=row numbers in the periodic table) can be calculated by using the empirical formula ΔVth=56.5 (zE ΔρE(i) E(j)) – 0.80 (zE ΔρE(i) E(j))2, where zE is the number of atoms E per unit cell and ΔρE(i) E(j) is the linear statistical size (= radius) difference for the two elements E(i) and E(j). Two hundred and twenty-eight different series have contributed to the statistical evaluation of this formula. Series for which E are elements of low valence have been excluded a priori from the calculations if the residual atoms of higher valence by themselves form an infinite framework, as it was suspected, that in structures of this kind the “natural” volume expansion caused by the E(i) → E(j) size increase is hampered by the rigidity of this framework. Application of the above formula to structures of this kind clearly supports this suspicion only, if the framework is of dimensionality three. The results derived from all other investigated structures are qualitatively compatible with the “volume increments rule” published in the 1930s. This suggests that they should be applicable also to isotypic series of crystal structures defined in a less restricted manner.
Phase diagram, stability and electronic properties of an Fe–P system under high pressure: a first principles study

Fe–P binary compounds have attracted much attention, particularly under high pressure, since they are the constituents of the Earth's core. However, most studies focus on the single stoichiometry of Fe–P binary compounds at high pressure, and their whole phase diagram and relative stabilities have been unexplored thus far. Herein, first principles swarm structure predictions are performed to find stable structures of Fe–P compounds with various FexPy (x = 1–4 and y = 1, or x = 1 and y = 2) compositions. Then, their phase diagram and relative stabilities are reliably determined based on predicted structures. Specifically, the FeP, Fe2P and Fe4P compounds are found to be stable in the pressure range of 0–400 GPa. The Fe3P compound decomposes into Fe2P and Fe4P above 214 GPa. FeP2 becomes unstable above 82 GPa. Notably, two new phases (i.e. C2/c-structured Fe4P and Cmcm-structured Fe3P) are found to be more stable than the previously reported phases. In addition, the XRD pattern of the predicted Cmcm-structured Fe3P matches the experimental patterns, and we are awaiting future experimental confirmation. Electronic band calculations show that the Fe–P binary compounds are metallic, with a pronounced Fe 3d component crossing the Fermi level. Cmcm-structured Fe3P is ferromagnetic. Our study not only provides useful information for the further study of Fe–P binary compounds but also for the determination of the Earth's core components.