Miracle-dz/UniFAR-FTUs huggingface dataset:
Substituent effects on the pH-dependent multiequilibria of flavylium salt analogs of anthocyanins

Substituent effects on the hydration, tautomerization, and isomerization equilibria of flavylium salts can be described by a series of linear free energy relationships (LSER) based on Hammett correlations. The positions on the flavylium rings were classified as either activated (para-like) or nonactivated (meta-like) to decide which σ value to employ (σR or σm, respectively), while the steric effects of substituents at C-3 were included via the ES parameter. Based on these relationships, we then show that it is possible to predict values of the “apparent pKa” (pKap) of flavylium ions that were not included in the original data set, as well as those of several naturally occurring anthocyanins. The value of pKap provides a measure of the thermodynamic stability of the flavylium cation as a function of pH and is directly related to the pH range in which the color of the flavylium cation form of anthocyanins persists in aqueous solution. Copyright © 2011 John Wiley & Sons, Ltd.
In Situ Controlled Radical Polymerization: A Review on Synthesis of Well-defined Nanocomposites

Conducting various kinds of controlled radical polymerization (CRP) methods in the presence of specific nanofillers to prepare nanomaterials with excellent properties is reviewed. The addition of a small amount of such fillers results in excellent physical, mechanical, and thermal properties; therefore, the synthesis and structure of such products are investigated in detail. Nanofillers which are capable of carrying functional groups are classified by their dimensions. Also, their surface modification methods to attach polymer chains on their surfaces are debated. Additionally, various CRP methods with their particular features in different mediums are discussed. Also, the detailed examples of the preparation of such nanofiller loaded nanomaterials by various grafting techniques namely the “grafting from” and the “grafting through” techniques are drawn from the literature. Finally, the “grafting onto” method by a combination of CRP and mainly click chemistry to prepare polymer grafted nanosubstrates are discussed.
High-efficiency CdTe thin-film solar cell with a mono-grained CdS window layer

High-crystalline-quality CdS thin films with a mono-grained layer of submicron grain size were successfully fabricated. CdS thin films prepared by chemical bath deposition were re-crystallized under different chemical atmospheres. The microstructure of the CdS films, the hetero-junction interface CdS/CdTe, and therefore the solar cell performance were critically dependent on the film process history of the window CdS layers. Heat treatment of a CdS precursor film coated with a CdCl2 layer and under a high CdCl2 vapor pressure reduced over-oxidation at the grain surface and promoted in-plane grain coalescence along the CdS/FTO (F-doped SnO2) interface. A high-crystalline-quality, mono-grain CdS layer ensured homogenous intermixing of CdS and CdTe at the junction interface. A short-circuit current as high as 25.1 mA cm−2 was obtained for a mono-grain-CdS/CdTe solar cell. The corresponding solar cell efficiency is 14.6%.
Supplementary Materials for Dynamic Plane Convolutional Occupancy Networks

In this supplementary document, we first give the detailed information of our architectures in Section 1. We then discuss the convergence of our models under different configurations in Section 2. In Section 3, we provide the details of our ablation study evaluating the performance of Convolutional Occupancy Networks (ConvONet) [5] with pre-defined 5 and 7 static planes. In Section 4, we present per-category quantitative results and more qualitative results on ShapeNet [1] dataset.
From manual indexing to automatic indexing in the era of Big Data and Open Data: a state of the art

— In the era of Big Data and Open Data, a massive and heterogeneous collections of documents (from text to multimedia) are created, managed and stored electronically. to make these documents more usable, a manual and/or automatic indexing process allows to create a representation of documents by a set of metadata, descriptors and social tags. These representations then make it easier to find information in a massive and scalable collection of documents from different sources (social networks, open data, …) to respond to user information needs (user requests). Numerous research studies have been carried out to propose indexing approaches depending on the type of indexed documents . Also, the evolution of indexing Methods , documents representation, electronic content, Big Data and Open Data. This paper presents a state of the art of approaches and methodologies ranging from manual and automatic indexing to algorithmic methods in the era of Big Data and Open Data.
ESTUDIO TEÓRICO-EXPERIMENTAL DE LA ADSORCIÓN Y REDUCCIÓN CATALÍTICA DE SO2 SOBRE Cr2O3/Al2O3 EN PRESENCIA DE CH4 A ALTAS TEMPERATURAS

Se estudia la adsorcion y reduccion catalitica de SO2 sobre Cr2O3/Al2O3 en presencia de CH4 y/u O2 a altas temperaturas. En la primera etapa, se caracterizaron oxidos de metales de transicion, con el objeto de hallar las condiciones aptas para lograr la mayor eficiencia en cada uno, mediante la adsorcion del SO2. El Cr2O3/Al2O3 resulto ser el mejor adsorbente de SO2 entre los estudiados, el cual oxida, junto con el O2, el gas CH4 para obtener CO2. La informacion obtenida por metodos experimentales se comparo con calculos teoricos, basados en DFT (Density Functional Theory).
Excess Molar Volumes and Surface Tensions of 1,2,4-Trimethylbenzene and 1,3,5-Trimethylbenzene with Isopropyl Acetate and Isobutyl Acetate at (298.15, 308.15, and 313.15) K

Densities and surface tensions for the binary mixtures of 1,2,4-trimethylbenzene and 1,3,5-trimethylbenzene with isopropyl acetate and isobutyl acetate have been measured over the whole composition range. The measurements were made under normal atmospheric pressure and at the temperatures (298.15, 308.15, and 313.15) K. The excess molar volumes and surface tension deviations are derived from the experimental data. The excess molar volumes for all the binary systems are positive, and the surface tension deviations are negative.
Utilising Knowledge Graph Embeddings for Data-to-Text Generation

Data-to-text generation has recently seen a move away from modular and pipeline architectures towards end-to-end architectures based on neural networks. In this work, we employ knowledge graph embeddings and explore their utility for end-to-end approaches in a data-to-text generation task. Our experiments show that using knowledge graph embeddings can yield an improvement of up to 2 – 3 BLEU points for seen categories on the WebNLG corpus without modifying the underlying neural network architecture.
Brønsted acid ionic liquid catalyzed facile synthesis of 3-vinylindoles through direct C3 alkenylation of indoles with simple ketones

A direct dehydrative coupling protocol for the synthesis of 3-vinylindoles using easily available indoles and simple ketones as substrates was developed with the aid of a sulfonyl-containing Bronsted acid ionic liquid. The salient features of this protocol are high synthetic efficiency, a metal- and solvent-free system, a recyclable catalyst, mild conditions and easy product isolation. With the ionic liquid catalyst, a hitherto unreported straightforward method for the construction of the indolo[3,2-b]carbazole skeleton was also developed using 2-hydroxymethylindole and acetophenone as starting materials.
Terahertz absorption spectra of oxidized polyethylene and their analysis by quantum chemical calculations

Low-density polyethylene, either cross-linked or not, was oxidized and its absorption spectra were measured in the terahertz (THz) range and infrared range. The absorption was increased by the oxidation in the whole THz range. In accord with this, infrared absorption due to carbonyl groups appears. Although these results indicate that the increase in absorption is induced by oxidation, its attribution to resonance or relaxation is unclear. To clarify this point, the vibrational frequencies of three-dimensional polyethylene models with and without carbonyl groups were quantum chemically calculated. As a result, it was clarified that optically inactive skeletal vibrations in polyethylene become active upon oxidation. Furthermore, several absorption peaks due to vibrational resonances are induced by oxidation at wavenumbers from 20 to 100 cm−1. If these absorption peaks are broadened and are superimposed on each other, the absorption spectrum observed experimentally can be reproduced. Therefore, the absorption is ascribable to resonance.
Reductive Dehalogenation of Chloroanilines in Anaerobic Estuarine Sediment

The reductive dehalogenation of chloroanilines (CAs) was investigated in anaerobic sediment/water systems. The sulfate content of the interstitial and overlaying waters was approximately 20 mmoles l−1 and the sediment was apparently sulfidogenic. The CAs exhibited first-order disappearance kinetics with the rate constants ranging from 0.012–0.005 day−1 or half-lives between 40 and 672 days. Pentachloroaniline (PeCA), 2,3,4,5-tetrachloroaniline (2,3,4,5-TeCA) and 3,4,5-trichloroaniline (3,4,5-TCA) were transformed by the sequential removal of halogen from the para and ortho positions. The disappearance of the parent compound and accumulation of metabolites were simulated using a first-order branched kinetic model.
High-performance fullerene-free polymer solar cells with 6.31% efficiency

A nonfullerene electron acceptor (IEIC) based on indaceno[1,2-b:5,6-b′]dithiophene and 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile was designed and synthesized. IEIC exhibited good thermal stability, strong absorption in the 500–750 nm region with an extinction coefficient of 1.1 × 105 M−1 cm−1 at 672 nm, deep LUMO energy level (−3.82 eV) close to those of fullerenes, and a relatively high electron mobility of 2.1 × 10−4 cm2 V−1 s−1. Fullerene-free polymer solar cells (PSCs) based on the blends of the IEIC acceptor and a low-bandgap polymer donor PTB7-TH, using a perylene diimide derivative as a cathode interlayer, showed power conversion efficiencies (PCEs) of up to 6.31%, which is among the best PCEs reported for fullerene-free PSCs.
Effect of maturity stages on potential nutritive value, methane production and condensed tannin content of Sanguisorba minor hay.

The current trial was conducted to study the effect of maturity on the potential nutritive value, methane production and condensed tannin of Sanguisorba minor hay. Sanguisorba minor hay harvested at three different maturity stages (preflowering, flowering and seeding stages). Sanguisorba minor hay was shade dried and analyzed for chemical composition. Gas and methane productions of Sanguisorba minor hay were determined at 24 h incubation time. Maturity had a significant effect (P<0.05) on the chemical composition, gas production, methane production metabolisable energy (ME) and organic matter digestibility (OMD). Neutral detergent fiber (NDF) and acid detergent fiber (ADF) of Sanguisorba minor hay increased with advancing maturity whereas crude protein (CP) and ash content decreased. The CP contents of Sanguisorba minor hay varied between 6.7 and 20.7%. The NDF and ADF contents of Sanguisorba minor hay ranged from 36.2 to 54.5 and 17.4 to 36.2 % respectively. The condensed tannin content of Sanguisorba minor hay varied with maturity between 0.4 and 1.6 % and decreased (P<0.05) with increasing maturity. The gas and methane production at 24 h incubation ranged from 32.2 to 43.5 ml and 4.6 to 6.5 ml respectively and decreased (P<0.05) after flowering. The ME and OMD of Sanguisorba minor ranged from 7.0 and 9.3 MJ/kg DM and 46.9 to 63.2% respectively and decreased (P<0.05) with each increment of the maturity. In conclusion, maturity had a significant effect on the nutritive value of Sanguisorba minor hay. The nutritive value of Sanguisorba minor decreased with increased maturity. It can be suggested that Sanguisorba minor should be grazed or harvested at pre-flowering and flowering stage since these stage provides hay with high ME and CP for ruminant.
Metaheuristics to Design Satellite Constellations

At the beginning of the space conquest the space-systems were composed of unique satellite. With thegrowth of the needs and the explosion of the technologies, the space-systems became more and morecomplex. Now they are composed of many satellites working together : we talk about constellation.The aim of the constellation design, is to optimize the satellite positions in order to obtain the bestperformances at the lowest cost. In fact, launching a satellite is expensive and the reduction of theconstellation size is necessary.The ﬁeld of satellite constellation optimization is complex because of the size of the exploration space,the presence of local optimum, and the time consuming criterion. For this reason, applying any op-timization algorithm over the whole constellation using a black-box criterion leads to an impossibleresolution. In order to bypass these obstacles and to simplify the search we decide to split the constel-lation and the exploration space. We also use approximated criterions to reduce the evaluation of asolution and to analyze its behavior while using a meta-heuristic.The article ﬁrst presents the terminology and the modelling step of the problem. Secondly we talkabout resolution. The last part shows an overview of the results. As a conclusion we present theperspectives of the algorithm.
Nanometer-scale interface engineering boosts the thermoelectric performance of n-type Ti0.4Hf0.6Ni1+zSn0.975Sb0.025 alloys

Engineering the internal structure of bulk semiconductors through the introduction of nanometer-scale interfaces affords opportunities for simultaneous optimization of electronic and thermal transport properties, enabling the fabrication of nanocomposite materials with superior thermoelectric performance. Several compositions of n-type Ti0.4Hf0. 6Ni1+zSb0.975Sn0. 025 half-Heusler (HH)/full-Heusler (FH) composites were synthesized by a high temperature solid state reaction of the elements. Polycrystalline powders of the resulting HH(1 − z)/FH(z) composites were further processed by mechanical alloying using high-energy ball milling. Transmission electron microscopy (TEM) studies revealed the presence of small (∼20 nm) FH precipitates coherently embedded in micron-scale grains of HH/FH composites obtained after the solid state reaction, whereas nanometer-scale grains (∼20 nm) of the HH/FH composites containing very small (<10 nm) FH precipitates were observed in mechanically alloyed samples (SS-MA). The as-synthesized HH(1 − z)/FH (z) samples (SS) showed similar electrical conductivity, thermopower and thermal conductivity at all temperatures regardless of the fractions of FH inclusions. This suggests that the FH inclusions are electronically inert with regard to the matrix. Interestingly, drastic alterations of all three properties were observed on mechanically alloyed samples and the magnitude of change in various properties increases with the mole fractions of FH inclusions. For example, large reductions in the thermal conductivity (8.5 W K−1 m−1 to 4.0 W K−1 m−1 at 300 K) as well as electrical conductivity (4750 S cm−1 to 1750 S cm−1 at 300 K) were observed in all SS-MA samples compared to SS samples with similar compositions. This behavior is attributed to enhanced scattering of phonons and electrons at multiple grain boundaries generated by the mechanical alloying process. Remarkably, the magnitude of the reduction in the electrical and thermal conductivities increases with the mole fraction of FH inclusions in the samples suggesting (1) reduction in the carrier density due to trapping of low-energy carriers and (2) additional phonon scattering at nanometer-scale HH/FH interfaces. This results in large increases in the thermopower (−60 μV K−1 to −92 μV K−1 at 300 K) of SS-MA samples, which mitigates the drop in the electrical conductivity leading to large improvement of the figures of merit of mechanically alloyed Ti0.4Hf0. 6Ni1+zSb0.975Sn0. 025 samples.
Formation of Filamentous Mn Oxide Particles by the Alphaproteobacterium Bosea sp. Strain BIWAKO-01

Mn-rich filamentous particles present in stratified water environments are considered bacteriogenic; however, little is known about their causative agents. This study investigated the production of these particles by an alphaproteobacterium, Bosea sp. strain BIWAKO-01. Particle formation was promoted in static cultures with slightly viscous medium at pH 6.0−6.3 under low-O2 conditions. The Mn(II) oxidation in cultures was slower in higher O2 concentration. These results suggested that pH and O2 concentration are important factors affecting filamentous Mn particle formation in the Mn(II) oxidizer. Lectin staining followed by fluorescence microscopy revealed the presence of specific carbohydrates in the filamentous structures. In addition, transmission electron microscopy, high angle annular dark field scanning transmission electron microscopy, and electron energy loss spectroscopy revealed the structural and spatial associations of Mn with O and C on a nanometer scale in filaments. The results suggested the occurrence of sheet-type Mn oxide likely due to the catalytic activity in exopolymeric substances including acidic polysaccharides.
Radiative Heat Transfer in a Model Gas Turbine Combustor

In this paper we have carried out a three-dimensional numerical study to investigate the radiative heat transfer in a model gas turbine combustor, representative of the Rolls-Royce Tay combustor. The Discrete Ordinate Method (DOM/Sn) in general body-fitted co-ordinate system is applied to solve the filtered Radiative Transfer Equation (RTE) for the radiation modelling and this has been combined with a Large Eddy Simulation (LES) of the flow, temperature and composition fields within the combustion chamber. The radiation considered in this work is due only to the hot combustion gases notably carbon dioxide (CO2) and water vapour (H2O) also known as non-luminous radiation. The instantaneous results of the radiation properties such as the incident radiation and the radiative energy source or sink as the divergence of the radiative heat fluxes are computed inside the combustion chamber and presented graphically.
Potential and temperature dependence of hydrogen peroxide oxidation at nickel electrodes

The electrochemical oxidation of H2O2 at a nickel rotating disc electrode was studied in 100 mM phosphate buffer at pH 7.26 over the temperature range 5–35°C, [H2O2] range 0 to 130 mM, rotation rates 630 to 10000 rpm and anodic potential + 364 to + 1068 mV s. Ag/AgCl using staircase voltammetry. These results were compared with those previously reported for platinum electrodes (S. B. Hall, E. A. Khudaish and A. L. Hart, Electrochim, Acta., 1998, 43, 579; ibid., 1998, 43, 2015; ibid., 1999, 44, 2455; ibid., 1999, 44, 4573; ibid., 2000, 45, 3573). The rate of oxidation of H2O2 on nickel is 15–20 times slower than on platinum. Modifications were made to the binding-site mechanism established for the reaction at platinum (S. B. Hall, E. A. Khudaish and A. L. Hart, Electrochim. Acta, 1999, 44, 2455) to account for the kinetics at nickel. These included removing the consideration of proton inhibition and constraining the rate of regeneration of the binding site to potential-invariance. Thermodynamic and kinetic parameters together with the pseudo-activation energy for the formation of the reduced binding site were evaluated.
EFFECT OF SOME GROWTH REGULATORS ON GLYCOSIDES LEAF CONTENT OF STEVIA REBAUDIANA BERTONI IN VITRO

This research was conducted to study the effect of some plant growth regulators on in vitro shoots multiplication of Stevia plant and estimation of stevoides content of leaves to compare the production of this substances in the leaves of in vitro and in vivo plants. Plant tissue propagation experiments included on the experience, the impact of BAP and IBA in the cultures multiplication, while in the rooting stage included experiments on the effect of NAA and IBA concentrations. , Stevioside, Rebaudioside and were detected sugary in the textile and seed plants of Stevia leaves using HPLC device. Results showed the effect of interaction, it was noticed that the effect was significant in the number of branches formed and gave the interaction between 1.0 mg.l-1 BAP with 0.3 mg.l-1 IBA the highest number of branches formed (3.10 branch) which differed significantly from the treatment of the interaction between treatment of 0.1 mg.l-1 IBA and BAP-free, which gave the lowest average number of branches was 1.667. The results indicate the superiority of the acclimatized tissue plant in its content of the compound Stevioside and amounted to 115.4 g.gm-1 it was significantly superior to laboratory tissue plant (75.5 g.gm1) and seed seedlings (3 9.6 ). The acclimatized tissue plant was superior in Rebaudioside A and reached 175.2, and laboratory tissue plant 172.7, while the seed seedlings gave the lowest value of the content of this compound was 55.3.
Investigation of electron transfer from isolated spinach thylakoids to indium tin oxide

The electrons generated by photosynthetic water splitting have been studied for direct electron transfer under light irradiation. Isolated thylakoids are incorporated as biocatalysts with indium tin oxide (ITO) as the electrode in a two-chamber photosynthetic electrochemical cell (PEC). The generated photocurrent is compared between deposited and dispersed thylakoids. The physical properties of deposited thylakoids are observed using field emission scanning electron microscopy (FESEM) and absorbance spectroscopy techniques. The results show the presence of thylakoids with bound photosystems including light harvesting antennas and other protein complexes. Further investigations reveal that the direction of electron transfer can be tuned by varying the applied potentials to promote bi-directional photocurrent. The maximum cathodic photocurrent is obtained at 50 mV vs. standard calomel electrode (SCE), while the maximum anodic photocurrent is enhanced with increasing positive potential applied. Our observation indicates the possibility of either reduction of O2 or H2O2 as the prominent cathodic photocurrent source, while electron transfer from thylakoids to ITO yields the anodic photocurrent.
Atom‐probe study of a conducting polymer: The oxidation of polypyrrole

Oxidation of the ClO−4 and BF−4 doped conducting polypyrrole (PP+ClO−4 and PP+BF−4) was studied using the high mass resolution atom probe. The specimens were prepared by depositing a PP film on a Pt tip electrochemically. At the early stage of oxidation, O−2 ions diffused into the PP film and reacted with C atoms of the PP film. As oxidation proceeds, hydrogen of the PP film forms hydro‐oxides and diffuses out of the PP film. The carbon–oxygen bonds also transform to the stable double bonds, C=O. Thus the fragment ions detected from the fully oxidized PP film were CO+, CNO+, C2O+2, C2N2O+2, C2O2+2, C2N2O2+2, and C3N2O2+3, indicating that nearly all N atoms were strongly interacting with C and O atoms. Oxidation progresses from the surface and the thickness of the fully oxidized section is approximately 66 nm in the specimen exposed to air for three months. The boundary between the oxidized surface layer and the unoxidized substrate PP section was found to be rather abrupt. The mass spectra of the PP+ClO−4.