Miracle-dz/UniFAR-FTUs huggingface dataset:
Fruit extract capped colloidal silver nanoparticles and their application in reduction of methylene blue dye

Abstract Green synthesis of silver nanoparticles (AgNPs) has become a promising environmentally benign synthetic route in nanoscience and nanotechnology during recent years. In the present work, we have developed an environment-friendly and low-cost method for synthesis of silver nanoparticles from silver nitrate using aqueous fruit extract of Dillenia indica. The as-synthesized nanoparticles were characterized by UV-Vis spectrophotometer, transmission electron microscopy (TEM) and X-ray diffraction (XRD). FTIR study was performed to know the interaction of bio-molecules present in the fruit extract with AgNPs. The catalytic application of the as-synthesized AgNPs was demonstrated against degradation of methylene blue (MB) in aqueous system. The absorption spectra of colloidal suspension of AgNPs showed characteristic surface plasmon resonance (SPR) band centred at a wavelength of 416 nm. TEM image showed that the AgNPs were almost spherical in shape having an average diameter of 10.78 ± . 48 nm. XRD pattern and selected area electron diffraction (SAED) pattern with bright spots signify the crystalline nature of nanoparticles. The fruit extract-capped AgNPs was highly stable and have showed the effective catalytic activity in reduction of MB dye.
Temperature dependence of phonons in 
FeGe2

Inelastic neutron scattering was used to measure phonon dispersions in a single crystal of FeGe_2 with the C16 structure at 300, 500, and 635 K. Phonon densities of states (DOS) were also measured on polycrystalline FeGe_2 from 325 to 1050 K, and the Fe partial DOS was obtained from polycrystalline ^(57)FeGe_2 at 300 K using nuclear resonant inelastic x-ray scattering. The dominant feature in the temperature dependence of the phonon spectrum is thermal broadening of high-energy modes. The energy shifts of the low- and high-energy parts of the spectrum were almost the same. DFT calculations performed with the quasiharmonic approximation gave results in moderate agreement with the experimental thermal energy shifts, although the isobaric Gruneisen parameter calculated from the quasiharmonic model was smaller than that from measurements. The thermal broadening of the phonon spectrum and dispersions, especially at high energies, indicates a cubic anharmonicity to second order that should also induce phonon shifts. We show that different anharmonic contributions cancel out, giving average phonon shifts in moderate agreement to calculations with the quasiharmonic approximation. The different parts of the large phonon contribution to the entropy are separated for FeGe_2, showing modest but interpretable anharmonic contributions.
Optimized preparation of nitrogen-doped carbon dots by response surface methodology and application in Cd2+ detection

Abstract The technical parameters of synthesizing N-doped carbon quantum dots (N-CQDs) from citric acid and tris(hydroxymethyl)aminomethane (Tris) were optimized using a Box-Behnken model of response surface methodology. Statistical analysis showed the quantum yield was significantly affected by reaction time and Tris weight. The optimal synthesis conditions were reaction temperature at 170 °C, reaction time of 4.50 h and Tris weight of 0.70 g, with the quantum yield up to 82.4%. The N-CQDs probe was further applied for Cd2+ detection. The fluorescence intensity and Cd2+ concentration were linearly related in the range of 20-300 µg·L−1 with a relation coefficient of 0.9956 and a detection limit of 20.69 µg·L−1.
Performance analysis of a single stage absorption heat transformer‐based desalination system employing a new working pair of (EMIM) (DMP)/H2O

The objective of this work is to analyze the performance of a novel ionic liquid (IL), (EMIM) (DMP)/H2O (1‐ethyl‐3‐methylimidazolium dimethyl phosphate, and water) as the working fluid of a single stage absorption heat transformer (AHT) integrated into a desalination system. The first and second laws of thermodynamics are applied for the suggested IL and compared with the conventional type, LiBr/H2O, under various operational conditions. The whole system has been modeled through a code developed in Engineering Equation Solver, and the results show that, from the viewpoints of energy and exergy analysis, the LiBr/H2O based system has a superior performance and delivers 6% more pure water, while the IL‐based system inhibits crystallization problem within AHT. As the final point, the referenced solution can be employed as a suitable alternative instead of conventional working pairs.
Effects of Viscoelastic Oil-Based Nanofluids on a Porous Nonlinear Stretching Surface with Variable Heat Source/Sink

The effect of variable heat source on viscoelastic fluid of CuO-oil based nanofluid over a porous nonlinear stretching surface is analyzed. The problem was modelled in the form of partial differential equations and transformed into a coupled fourth order ordinary differential equations by similarity techniques. It was further reduced to a system of first order ordinary differential equations and solved numerically using the fourth order Runge-Kutta algorithm with a shooting method. The results for various controlling parameters have been tabulated and the flow profiles graphically illustrated. The study revealed that the viscoelastic parameter has a decreasing effect on the magnitude of both the skin friction coefficient and the rate of heat transfer from the surface. It enhanced the momentum boundary layer thickness whilst adversely affecting the thermal boundary layer thickness.
Parametric Adversarial Divergences are Good Losses for Generative Modeling

Parametric adversarial divergences, which are a generalization of the losses used to train generative adversarial networks (GANs), have often been described as being approximations of their nonparametric counterparts, such as the Jensen-Shannon divergence, which can be derived under the so-called optimal discriminator assumption. In this position paper, we argue that despite being"non-optimal", parametric divergences have distinct properties from their nonparametric counterparts which can make them more suitable for learning high-dimensional distributions. A key property is that parametric divergences are only sensitive to certain aspects/moments of the distribution, which depend on the architecture of the discriminator and the loss it was trained with. In contrast, nonparametric divergences such as the Kullback-Leibler divergence are sensitive to moments ignored by the discriminator, but they do not necessarily correlate with sample quality (Theis et al., 2016). Similarly, we show that mutual information can lead to unintuitive interpretations, and explore more intuitive alternatives based on parametric divergences. We conclude that parametric divergences are a flexible framework for defining statistical quantities relevant to a specific modeling task.
Spin-resolved electronic structure of EuO across the Curie Temperature

Tristan Heider,1, 2 Timm Gerber,1 Okan Köksal,2 Markus Eschbach,1 Ewa Młyńczak,1, 3 Patrick Lömker,1, 4 Pika Gospodaric,1 Mathias Gehlmann,1 Moritz Plötzing,1 Rossitza Pentcheva,2 Lukasz Plucinski,1, 2, ∗ Claus M. Schneider,1, 2, 5 and Martina Müller1, 6 Peter Grünberg Institut (PGI-6), Forschungszentrum Jülich GmbH, 52428 Jülich, Germany Fakultät für Physik, Universität Duisburg-Essen, 47048 Duisburg, Germany J. Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, 30-239 Krakow, Poland Photon Science, Deutsches Elektronen-Synchrotron DESY, 22607 Hamburg, Germany Physics Department, University of California, Davis, CA 95616, USA Fachbereich Physik, Universität Konstanz, 78464 Konstanz, Germany (Dated: October 22, 2021)
SYNTHESIS, MOLECULAR DOCKING AND ANTIBACTERIAL EVALUATION OF SOME NOVEL N-4 PIPERIDINYL DERIVATIVES OF SPARFLOXACIN

Objective: The present study envisage a series of sparfloxacin derivatives were synthesized (Q1-Q10) with added derivatives such as aminomethyl benzenesulfenyl, methyl (methylamino)benzenesulfenyl, amino methyl benzoyl chloride, nitromethyl benzoyl chloride, dimethyl phenylamino, methoxymethyl phenylamino, dimethyl oxopyrazol, methyl dioxopyrrolidine, methyl oxopyrrolidine, and N-Boc amino methyl methylpyrrolidine through N-Piperzinyl linkage.Methods: All the newly synthesized compounds were characterized by infrared,1H nuclear magnetic resonance, mass spectrometry, and elemental analysis technique, screened for docking stimulation to find out binding modes of synthesized derivatives with 3FV5 and 3IMW, and evaluated for in vitro antimicrobial activity.Results: From this study, it was found that the compound Q5 showed good antibacterial activity against Gram-positive (Staphylococcus aureus) and compound Q4 showed good antibacterial activity against Gram-negative (Escherichia coli) in comparison with standard drugs (ciprofloxacin and sparfloxacin). The zone of inhibition and minimum inhibitory concentrations studies performed to synthesized compounds. The correlation between experimental data (minimum inhibitory concentrations) and docking score suggests that penetration for docking simulation is good to mild in reproducing experimental orientation of these synthesized compounds.Conclusion: The analogs of sparfloxacin are suggested to be potent inhibitors with sufficient scope for further exploration.
Test of the Consistency of Angle Resolved XPS Data for Depth Profile Reconstruction using the Maximum Entropy Method

Angle resolved XPS is a useful method for obtaining non-destructive quantification of thin (4-6nm) layers with good absolute depth resolution. Although acquisition of ARXPS data with modern instrumentation is easy, determining the depth distribution of elements from the data is more challenging. The maximum entropy method (MEM) is a technique frequently used for solving the inversion problem in angle resolved XPS experiments. The necessary condition for the consistency of experimentally measured data with the MEM model (successful fit) is that the Laplace transform of the compositional depth profile (LTCDP) calculated from the experimentally measured normalised intensity is a monotonically decreasing function for all measured elements. We have found an efficient algorithm which can estimate the LTCDP for elements with attenuation lengths and provide an independent test of the suitability of the layered model for different sample elements. The practical application of this method is illustrated on analysis of a number of samples and conclusions on the use of these methods to generate elemental and chemical-state depth profiles are discussed.
Observation of Optical Band-Gap Narrowing and Enhanced Magnetic Moment in Co-Doped Sol–Gel-Derived Anatase TiO2 Nanocrystals

The magnetic behavior of TiO2 and doped TiO2 nanocrystals has been a challenge due to the unambiguous nature of defects present in oxide semiconductors. Here, a simple, low-temperature sol–gel method is developed for the synthesis of low-dimensional and highly efficient stable anatase TiO2 nanocrystals. The X-ray powder diffraction pattern and Raman spectra confirm the formation of a single-phase anatase structure of TiO2. High-resolution transmission electron microscopy studies reveal the crystalline nature of the sol–gel-derived nanocrystals. The increase in lattice parameters together with the shifting and broadening of the most intense Eg(1) mode in micro-Raman spectra of Co-doped TiO2 nanocrystals indicate the incorporation of Co in TiO2. Shifting of the absorption edge to the visible region in UV–visible spectra indicates narrowing of the band gap due to Co incorporation in TiO2. X-ray photoelectron spectra confirm the presence of Co2+ and Co3+ in Co-doped TiO2 samples. Oxygen vacancy defects lead t.
Length variation and sequence divergence in mitochondrial control region of Schizothoracine (Teleostei: Cyperinidae) species

Abstract Schizothoracine fish commonly called snow trouts inhibit the entire network of snow and spring fed cool waters of Kashmir, India. Over 10 species reported earlier, only five species have been found, these include Schizothorax niger, Schizothorax esocinus, Schizothorax plagiostomus, Schizothorax curvifrons and Schizothorax labiatus. The relationship between these species is contradicting. To understand the evolutionary relation of these species, we examined the sequence information of mitochondrial D-loop of 25 individuals representing five species. Sequence alignment showed D-loop region highly variable and length variation was observed in di-nucleotide (TA)n microsatellite between and within species. Interestingly, all these species have (TA)n microsatellite not associated with longer tandem repeats at the 3′ end of the mitochondrial control region and do not show heteroplasmy. Our analysis also indicates the presence of four conserved sequence blocks (CSB), CSB-D, CSB-1, CSB-II and CSB-III, four (Termination Associated Sequence) TAS motifs and 15bp pyrimidine block within the mitochondrial control region, that are highly conserved within genus Schizothorax when compared with other species. The phylogenetic analysis carried by Maximum likelihood (ML), Neighbor Joining (NJ) and Bayesian inference (BI) generated almost identical results. The resultant BI tree showed a close genetic relationship of all the five species and supports two distinct grouping of S. esocinus species. Besides the species relation, the presence of length variation in tandem repeats is attributed to differences in predicting the stability of secondary structures. The role of CSBs and TASs, reported so far as main regulatory signals, would explain the conservation of these elements in evolution.
Application of differential bio-flocculation in the removal of hematite and goethite from kaolin and quartz

Abstract Differential flocculation acts based upon the difference in the settling rates of two minerals. So, the application of the bacterial cells, spent medium, extracellular protein, and polysaccharide derived from a cell-free extract of Bacillus licheniformis were investigated to remove hematite and goethite from kaolin and quartz. The zeta potentials and settling behaviors of the minerals in the presence and absence of the bioflocculants at various pH values were explored. The adsorption density of each bioflocculant on the minerals was measured and compared relatively, for various pH settings, while the adsorption isotherm of each bioreagent was determined at the neutral pH, as well. Polysaccharide presented the best settling differences at pH 7 that were 66.7%, 58.4%, 53.7%, and 45.4% for the hematite-quartz, goethite-quartz, hematite-kaolin, and goethite-kaolin pairs, respectively. It showed the best ability for the removal of iron oxides at pH 7 (∼76%–84%) with almost 56%–69% separation efficiency, respectively.
Design and Preparation of Three-Dimensional MnO/N-doped Carbon Nanocomposites Based on Waste Biomass for High Storage and Ultra-Fast Transfer of Lithium Ions

Batteries with fast charging capability are urgently needed to meet the rapidly increasing demand for energy storage devices. For a lithium-ion battery (LIB), the anode materials hinder the realization of fast charging. Herein, we report a three-dimensional (3D) MnO nanoparticle (NP) N-doped lychee exocarp flaky carbon (MnO@NLEFC) based on biomass waste lychee exocarp for ultra-fast chargeable LIB anode materials. The rational design of using the redox reaction of lychee exocarp (cellulose, hemicellulose, lignin, etc.) and KMnO4 to generate a large number of MnOx nanoparticles on the surface of the lychee exocarp and then pyrolysis with the supplemented nitrogen source melamine can successfully realize the preparation of three-dimensional MnO@NLEFC. MnO nanoparticles inlaid in the carbon-based material not only improve the storage capacity of Li+, but also significantly increase the spacing of carbon layers and the disordered degree of carbon, which largely reduces the resistance for Li+ migration and thereby accelerates the rates of insertion and extraction of Li+. Due to these factors, MnO@NLEFC exhibits a high reversible capacity of 515.5 mA h g−1 after 1000 cycles at 2 A g−1 as the anode for a Li-ion battery. Even at an ultra-high current density of 20 A g−1, it can still deliver a high reversible capacity of 309.2 mA h g−1 after 1000 cycles with an efficiency over 95%, showing superior fast-charging capability.
Feasibility analysis for active near/far field acoustic pattern synthesis in free space and shallow water environments

In this paper, a detailed sensitivity and feasibility analysis of the active manipulation scheme for scalar Helmholtz fields proposed in our previous works, in both free space and constant-depth homogeneous ocean environments, is presented. We apply the method of moments (MoM) together with Tikhonov regularization with the Morozov discrepancy principle to investigate the effects of varying the problem parameters to the accuracy and feasibility of the proposed active field control strategy. We discuss the feasibility of the active scheme (with respect to power budget, control accuracy and process error) as a function of the frequency, the distance between the control region and the source, the mutual distance between the control regions, and the size of the control region. Process error is considered as well to investigate the possibility of an accurate active control in the presence of manufacturing or feeding noise. The numerical simulations show the accuracy of the active field control scheme and indicate some challenges and limitations for its physical implementation.
Étude d’une loi de commande optimale pour le contrôle en température d’une structure de route solaire hybride

L'etude presentee vise a optimiser la quantite d'energie a apporter a une route solaire hybride pour eviter la formation de verglas en surface. La loi de commande optimale etudiee s'appuie sur un modele multiphysique aux elements finis, elabore pour calculer le champ de temperature dans la structure dans des conditions environnementales variables. Une penalisation des periodes de gel a la surface est introduite et l'energie a fournir au systeme pour l'en preserver est calculee a partir de la methode de l'etat adjoint. Les resultats obtenus pour trois localisations en France (i.e. climats) sont discutes et analyses. Nomenclature B luminance energetique d'un corps noir [W.m −2 . sr −1 ] h coefficient d'echange [W.m −2 . K −1 ] k conductivite thermique [W.m −1 . K −1 ] L luminance energetique [W.m −2 . sr −1 ] n normale exterieure t temps [s] T temperature [K] T min seuil de temperature [K] e emissivite κ coefficient d'absorption [m −1 ] λ longueur d'onde [µm] Ω domaine spatial etudie Φ s flux solaire [W.m −2 ] ρc capacite thermique [J.m −3 . K −1 ] σ coefficient de diffusion [m −1 ] ϑ direction dans la sphere unite a , c indices relatifs a l'air et au ciel ν frequence [Hz]
The variety and transition of key intermediate liquid products during the process of coal‐to‐biohydrogen fermentation

Organic liquid intermediates were generated during the coal‐to‐biohydrogen fermentation process. The study on the generation of these organic liquid intermediates can provide information on the biogenic gas formation mechanism. In this paper, high volatile bituminous coal from Yima colliery was collected as an effective carbon source. The indigenous microflora extracted from a coal mine water was used as the bacterial source to set up simulation experiment to get biogenic gas. Then, gas chromatography and ultraviolet spectrophotometry, combined with liquid‐liquid extraction gas chromatography–mass spectrometry, were used to analyze the gas composition, as well as the production of saccharide, pyruvic acid, and volatile intermediates in the bioreactor fluids. The results show that the gases generated from the fermentation experiment contained hydrogen, carbon dioxide, and nitrogen. Twelve volatile component types were detected in the bioreactor fluids: straight alkanes, branched alkanes, alkenes, alcohols, aldehydes, ketones, acids, lipids, amines, quinolones, phenols, and epoxy alkanes. The key components of organic intermediates produced were saccharides, pyruvic acid, organic acids and alcohol, straight alkanes, and amide. Saccharides, pyruvic acid, alkanes, and organic acids were closely related to the generation of hydrogen and carbon dioxide, whereas amide stimulated nitrogen generation. Three stages are divided in the fermentation process. The first stage is hydrolysis, where the total, reducing, and polysaccharides production reached a maximum, with generation of long‐chain fatty acids as well as other liquid organics. The second stage is hydrogen production stage, which includes peak hydrogen production and hydrogen production stabilization stages. In the peak hydrogen production stage, saccharide production rapidly decreases, with an initial increase and subsequent decrease in pyruvic acid, straight alkanes, and branched alkanes. With the production of acetic acid and hydrogen, carbon dioxide production was initially slow but then rapidly increases. In stabilization of hydrogen generation stage, the saccharides were mostly consumed, pyruvic acid and branched alkanes' production increased slowly, but straight alkanes' production continued to decrease. In this stage, the production of acetic acid, hydrogen, and carbon dioxide was relatively stable, and the production of amide and nitrogen increased slowly. The third stage is the homoacetogenic stage, where pyruvic acid and branched alkane production continued to increase and straight alkanes' production continued to decrease. The pyruvic acid production increased abnormally, while amide and nitrogen production began to decrease and gas production nearly terminates. The liquid phase intermediate plays an important role in the coal‐fermenting hydrogen generation process and in revealing the hydrogen generation mechanism.
Examination of targeting methods in a simplified setting

The effectiveness of 2 methods for targeting observations is examined using a T21 L3 QG modelin a perfect model context. Target gridpoints are chosen using the pseudo-inverse (the inversecomposed of the first three singular vectors only) and the quasi-inverse or backward integration(running the tangent equations with a negative time-step). The effectiveness of a target is measuredby setting the analysis error to zero in a region surrounding the target and noting theimpact on the forecast error in the verification region. In a post-time setting, when the targetsare based on forecast errors that are known exactly, both methods provide targets that aresignificantly better than targets chosen at random within a broad region upstream of theverification region. When uncertainty is added to the verifying analysis such that the forecasterror is known inexactly, the pseudo-inverse targets still perform very well, while the backwardintegration targets are degraded. This degradation due to forecast uncertainty is especiallysignificant when the targets are a function of height as well as horizontal position. When anensemble-forecast difference is used in place of the inexact forecast error, the backward integrationtargets may be improved considerably. However, this significant improvement depends onthe characteristics of the initial-time ensemble perturbation. Pseudo-inverse targets based onensemble forecast differences are comparable to pseudo-inverse targets based on exact forecasterrors. Targets based on the largest analysis error are also found to be considerably moreeffective than random targets. The collocation of the backward integration and pseudo-inversetargets appears to be a good indicator of target skill.