Miracle-dz/UniFAR-FTUs huggingface dataset:
Can hematite nanoparticles be an environmental indicator

Environmental indicators play an important role in assessing the state of the environment and understanding the trend of environmental changes. Iron oxide nanostructures are widespread in multiple ecosystems, and are therefore suitable for providing environmental indicators with measurable physical or chemical properties that are sensitive to the environmental conditions. It has been found that the morphologies of natural hematite (α-Fe2O3) nanocrystals have large variations depending on thermodynamic and chemical conditions of their formation environments. To assess the applicability of nanomorphology as an environmental indicator, we construct a morphology map of hematite nanocrystals in hydrous environments, characterized with different temperatures, humidity and supersaturation of oxygen. Our model indicates that the fractional surface areas of morphologically significant facets change with humidity and temperature, and can be used to track the variation of these environmental conditions.
Effect of soil pH on the chemical composition of organic matter in physically separated soil fractions in two broadleaf woodland sites at Rothamsted, UK

Although acid soils are common in forest ecosystems, and there is documented evidence of pH influencing transformations of organic matter in soil, there are surprisingly few studies on the influence of soil pH on the chemical structure of physically fractionated soil organic matter (SOM). The aim of this study was to characterize the influence of pH on the chemical and physical processes involved in SOM stabilization. Forest soils of different pH (4.4 and 7.8) sampled from two long‐term experiments at Rothamsted Research (UK) were physically fractionated. The free light fraction (FLF), the intra‐aggregate light fraction and the fine silt and clay (S + C, <25 µm) were characterized using elemental, isotopic (δ13C), thermogravimetric, differential thermal, diffuse reflectance infrared Fourier transform spectroscopy and high‐resolution magic angle spinning 1H nuclear magnetic resonance analyses. The quantitative distribution of carbon (C) between SOM fractions differed between the two soils. Carbon contents in the light fractions from the acid soil were significantly greater than in those of the alkaline soil. In contrast, in S + C fractions, C content was greater in the alkaline soil. FLF from the acid soil was characterized by a greater C:N ratio, smaller δ13C and greater content of thermo‐labile compounds compared with FLF from the alkaline soil. In contrast, there was only a weak effect of soil pH on the chemical composition of the organic matter in S + C fractions. Irrespective of soil pH, these latter fractions contained mainly aliphatic compounds such as carbohydrates, carboxylic acid, amide and peptide derivates. This suggested that physical mechanisms, involving the interactions between SOM and mineral surfaces, are of greater importance than the presence of chemically recalcitrant species in protecting SOM associated with the finest soil fractions.
Efficient Deep-Learning Models for Future Blockage and Beam Prediction for mmWave Systems

Massive multiple-input multiple-output (mMIMO) and millimeter waves (mmWaves) are considered to be key technologies for 5G and beyond wireless communications. Massive-MIMO at mmWave frequencies is coupled with advanced beamforming algorithms, to meet the high data rates and stringent latency requirements. The sensitivity of mmWaves to physical obstacles causes significant attenuation of signal leading to link failure between the user and base station (BS). Hence, uninterrupted connectivity to a user can be established via proactive handovers (HOs) between BSs using deep-learning (DL) models for future blockage and beam prediction. In this paper, we present a data-driven neural network approach using Convolution neural networks (CNN) and recurrent neural network (RNN) models for the prediction of future blockages and beams to enable proactive HO and to facilitate seamless connectivity in 5G and beyond ultra-dense networks (UDNs). We validated our proposed deep-learning models’ efficacy for blockage and beam prediction. The evaluation results of CNN and RNN models demonstrate an accuracy of 99% for blockage predictions and more than 90% in the case of beam predictions, with low computational complexity. The proposed DL models have the potential for commercial deployments in next-generation radio access networks (RAN) systems like O-RAN, vRAN, and C-RAN.
Crystal structure of 2-chloro-N'-(2-hydroxy-3,5-dichlorobenzylidene)- benzohydrazide—methanol (1:1), C14H9Cl3N2O2 · CH3OH

C15H13Cl3N2O3, monoclinic, P21/n (no. 14), a = 11.172(3) Å, b = 9.713(3) Å, c = 15.671(4) Å, ' = 96.516(3)°, V = 1689.5 Å, Z = 4, Rgt(F) = 0.035, wRref(F) = 0.100, T = 298 K. Source of material 3,5-Dichloro-2-hydroxybenzaldehyde (0.1 mmol, 19.0 mg) and 2-chlorobenzohydrazide (0.1 mmol, 17.0 mg) were refluxed in a 30 ml methanol for 30 min to give a clear colorless solution. Colorless block-shaped single crystals of the compound were formed by slow evaporation of the solvent over several days at room temperature. Experimental details H2 was located from a difference Fourier map and refined isotropically with d(N—H) restrained to 0.90(1) Å and Uiso(H) = 0.08 Å. Other H atoms were constrained to ideal geometries, with d(C—H) = 0.93 0.96 Å, d(O—H) = 0.82 Å, and Uiso(H) = 1.2 Ueq(C) and 1.5 Ueq(O1,O3,C15). Discussion Schiff base compounds are a class of important materials used in pharmaceutical and medicinal fields [1-3]. Schiff bases have also been used as versatile ligands in coordination chemistry [4-6]. Recently, the crystal structures of a number of Schiff base compounds bearing the hydrazone groups have been reported [7-10]. The independent unit of the title crystal structure consists of a Schiff base molecule and a methanol molecule of crystallization. The dihedral angle between the two substituted benzene rings is 49.0(2)°. All the bond lengths are within normal values and are comparable with those observed in the known compounds [7-10]. The Schiff base molecule adopts E configuration around the C7=N1 bond. An intramolecular O1–H1···N1 hydrogen bond forms in the Schiff base molecule. In the crystal structure, the Schiff base molecules are linked by methanol molecules through intermolecular N–H···O and O–H···O hydrogen bonds, forming chains along [010]. Z. Kristallogr. NCS 226 (2011) 47-48 / DOI 10.1524/ncrs.2011. 0023 47 © by Oldenbourg Wissenschaftsverlag, München Crystal: colorless block, size 0.12 × 0.15 × 0.17 mm Wavelength: Mo K( radiation (0.71073 Å) +: 5.57 cm−1 Diffractometer, scan mode: Bruker SMART 1000 CCD, $ 2)max: 54° N(hkl)measured, N(hkl)unique: 10319, 3661 Criterion for Iobs, N(hkl)gt: Iobs > 2 &(Iobs), 2545 N(param)refined: 214 Programs: SHELXS-97, SHELXL-97 [11] Table 1. Data collection and handling. H(2) 4e 0.816(2) 0.126(2) 0.160(2) 0.080 H(1) 4e 0.5129 −0.0566 0.1372 0.080 H(3) 4e 0.6269 0.8426 0.3208 0.101 H(4) 4e 0.1620 0.1906 −0.0210 0.058 H(6) 4e 0.4889 0.3607 0.0244 0.055 H(7) 4e 0.6592 0.2348 0.0968 0.051 H(11) 4e 1.2130 −0.1746 0.2617 0.068 H(12) 4e 1.2697 0.0225 0.3370 0.075 H(13) 4e 1.1284 0.1861 0.3614 0.072 H(14) 4e 0.9298 0.1540 0.3088 0.061 H(15A) 4e 0.4968 0.9027 0.4229 0.175 H(15B) 4e 0.4549 0.7531 0.3966 0.175 H(15C) 4e 0.4508 0.8693 0.3269 0.175 Table 2. Atomic coordinates and displacement parameters (in Å). Atom Site x y z Uiso
16—A THEORY OF THE STRESS–STRAIN PROPERTIES OF CONTINUOUS-FILAMENT YARNS

The problem considered is the interpretation of the tensile properties of twisted continuous-filament yams in terms of their geometrical structure and the properties of the constituent filaments. The theory developed for this purpose has the following principal features. (1) It is a large-strain theory, (2) Constancy of volume is assumed for both filaments and yarn during deformation. (3) The analysis is carried out in terms of the strain-energy of the system; this leads to a more tractable mathematical treatment than the customary stress-analysis method. (4) The material properties are introduced in the form of the complete stress-strain curve of the filament material, without any approximations. (5) The stress-strain curve of the yarn, over the whole range of extension, is calculated. Stress-strain data for Tenasco yarns show very close agreement with the theoretical curves, except in the region of small extensions and high twists. For a critical examination of the general applicability of the theory, h.
Assessing feasibility of promoting fertilizer utilization facilitated by controlled release of bacteria-encapsulated film bag

The feasibility of using maleic anhydride-grafted poly(ethylene succinate) (PESU-g-MA)/starch as a film bag material to facilitate the controlled release of an encapsulated phosphate-solubilizing bacterium (PSB) as fertilizer utilization promoter was evaluated. For the purposes of comparison and accurate characterization, a polyethylene succinate (PESU) film bag was also assessed. The PSB was an indigenous Bacillus sp. PG01 isolate, and the results showed that the bacterium completely degraded both the PESU and the PESU-g-MA/starch composite film bags, resulting in cell release. The PESU-g-MA/starch (20 wt.%) film bags were more biodegradable than those made of PESU and also suffered a more severe decrease in molecular weight and intrinsic viscosity, implying a strong connection between these characteristics and biodegradability. On the other hand, the PG01 strain can degrade the particle of fertilizer into slight ones and make fertilizer easier to be absorbed by plants. Based on the results of this work, the controlled release of bacteria-encapsulated film bag for fertilizer utilization promotion appears achievable.
Essential Oil of Hop Cones (Humulus lupulus L.)

Abstract The essential oil from hop cones (Humulus lupulus L.), which was obtained by steam distillation, was analyzed by GC and GC/MS. The major constituents obtained were: myrcene (25.4%), β-caryophyllene (9.8%), α-humulene (36.7%), α-muurulene (3.0%), γ-cadinene (5.5%) and δ-cadinene (4.1%). Fifteen minor components were also identified. The yield of oil relative to dried hop cones was 0.3%.
Heterogeneous Fenton Catalyst Supports Screening for Mono Azo Dye Degradation in Contaminated Wastewaters

Degradation of acid orange II (AOII), a dye present in textile industry wastewater, by the heterogeneous Fenton process (HFP) was performed. In order to select an adequate support, heterogeneous Fenton catalysts were prepared using several materials such as carbon nanotubes, carbon nanofibers, activated carbon, hydrotalcite-like materials, mesoporous silica (MCM41), silica, silica xerogel, sepiolite, and zeolite USY, that were tested in the degradation of AOII as the model compound. Color, total organic carbon, chemical oxygen demand removal, and toxicity were studied in the process. The best catalyst was iron supported on sepiolite. The best performing catalytic material was used to investigate the influence of the presence of carbonate ions, pH, and reuse of catalyst. Also, a real textile wastewater was successfully treated with this catalyst.
1H-NMR Study on Inclusion Modes of 2-Chloronaphthalene and α-Cyclodextrin in D2

Abstract With a 1:1 and a 2:1 host-guest stoichiometry, α-cyclodextrin (α-CD) forms inclusion complexes with 2-chloronaphthalene. From simulations concerning observed chemical-shift differences (Δδobs) of proton signals of 2-chloronaphthalene, intrinsic Δδ values are estimated for all the guest protons in the 1:1 and 2:1 inclusion complexes. The intrinsic Δδ values indicate that α-CD first binds to a part of a naphthalene ring bearing a C1 atom to form the 1:1 inclusion complex. In the 1:1 and 2:1 inclusion complexes, the symmetry axes of α-CD are tilted approximately 30° relative to a naphthalene longitudinal axis. In the 2:1 inclusion complex, the association through hydrogen bonding most likely occurs between two α-CD molecules whose symmetry axes are laterally shifted.
Global anthropogenic methane emissions 2005-2030: technical mitigation potentials and costs

Abstract. This paper presents estimates of current and future global anthropogenic methane emissions, their technical mitigation potential and associated costs for the period 2005 to 2030. The analysis uses the GAINS model framework to estimate emissions, mitigation potentials and costs for all major sources of anthropogenic methane for 83 countries/regions, which are aggregated to produce global estimates. Global emissions are estimated at 323 Mt methane in 2005, with an expected increase to 414 Mt methane in 2030. The technical mitigation potential is estimated at 195 Mt methane in 2030, whereof about 80 percent is found attainable at a marginal cost less than 20 Euro t−1 CO2eq when using a social planner cost perspective. With a private investor cost perspective, the corresponding fraction is only 30 percent. Major uncertainty sources in emission estimates are identified and discussed.
Rare earth-doped lead phosphate glasses for visible luminescence

Lead phosphate glasses containing rare earth ions were prepared in a glow box in order to minimize concentration of hydroxyl groups. Rare earths as an optically active ions were limited to Eu3+, Dy3+, Tb3+ and Er3+. Luminescence of rare earth ions in lead phosphate glasses was registered in visible spectral region. Luminescence bands correspond to 5D0 - 7FJ(J = 0 ÷ 4) transitions of Eu3+ ions, 4F9/2 - 6HJ/2 (J = 11, 13, 15) transitions of Dy3+ ions, 5D3 - 7FJ' (J' = 1 ÷ 6) and 5D4 - 7FJ (J = 3 ÷ 6) transitions of Tb3+ ions, and 4S3/2 - 4I15/2 transitions of Er3+ ions, respectively. Luminescence decays from excited states of rare earth ions have been analyzed in details.
Use of dimer potentials to calculate the energy levels of alkali atoms in rare‐gas matrices

A simple procedure is described for calculating the energy levels of an alkali atom perturbed by rare‐gas neighbors in a solid rare‐gas matrix, using alkali‐rare‐gas dimer potentials available in the literature. Straightforward analysis leads to an expression for the perturbation due to an arbitrary number of rare‐gas neighbors in terms of alkali‐rare‐gas dimer potentials. The results of calculations for Na trapped in Ar are presented and compared with experiment and with earlier pseudopotential calculations.
Fluometuron sorption and transport in Dundee soil

The mobility of a synthetic organic compound in soil is affected by degradation and sorption reactions. Sorption is often a nonequilibrium process, leading to greater mobility and increased potential for contamination of shallow groundwater. Accordingly, this study was undertaken to examine sorption kinetics of the herbicide fluometuron [N,N-dimethyl-N'-[3-(trifluoromethyl)-phenyl]urea] in Dundee silty clay loam (fine-sity, mixed, thermic Aeric Ochraqualfs), a common soil in the Mississippi Delta. Batch experiments indicated sorption equilibrium was achieved by 72 h contact time. Other data suggested little degradation of fluometuron within this time. The approach to equilibrium was chacterized by an initially very rapid reaction, followed by a slower rate of sorption. Tits behavior could be equally well described by either a nonlinear two-site equilibrium/kinetic or equilibrium/diffusion model. Reaction parameters determined from the batch experiments were further validated by use in a transport model to predict fluometuron movement in this soil. Within parameter uncertainty, the two-site equilibrium/kinetic model gave accurate predictions of fluometuron mobility. Explicitly modeling time-dependent sorption as a diffusion process offered minor improvement in transport predictions
Energy gap dependences of charge recombination processes of ion pairs produced by excitation of charge-transfer complexes : solvent polarity effects

The energy gap dependences of k CR (charge recombination rate constant) of CIPs (compact ion pairs) produced by exciting CT complexes of acid anhydride-aromatic hydrocarbon systems were investigatod in solutions of different polarities and compared with those of the intramolecular IP states in distance-fixed porphyrin-quinone dyads 10 as well as those of aromatic ligand to ligand intramolecular ET (electron transfer) states in Re(I) complexes. 16b,c,17b No or very little solvent polarity effect on the k CR vs (energy gap) relation of CIPs was observed, which was very similar to the result of the intramolecular ET systems 10,17b and suggested a dominant effect of the high-frequency quantum modes in the ET process
Viability of Au/CeO2–ZnO/Al2O3 Catalysts for Pure Hydrogen Production by the Water–Gas Shift Reaction

The production of H2 pure enough for use in fuel cells requires the development of very efficient catalysts for the water–gas shift reaction. Herein, a series of gold catalysts supported on ZnO‐promoted CeO2–Al2O3 are presented as interesting systems for the purification of H2 streams through the water–gas shift reaction. The addition of ZnO remarkably promotes the activity of an Au/CeO2/Al2O3 catalyst. This increase in activity is mainly associated with the enhanced oxygen storage capacity exhibited for the Zn‐containing solids. High activity and good stability and resistance towards start‐up–shut‐down situations was found, which makes these catalysts a promising alternative for CO clean‐up applications.
Immobilization of Glucose Oxidase and 2-Hydroxybiphenyl 3-Monooxygenase in Mesoporous Silica: Characterization Studies and Construction of an Amperometric Glucose Biosensor

Immobilization techniques that preserve the activity of biomolecules have many potential applications. Mesoporous silica has been used to encapsulate a wide variety of biomolecules. In this particular work, MCM-41 silica has been used as a matrix for the immobilization of two important enzymes, HpbA and GOx. The enzyme 2-hydroxybiphenyl 3-monooxygenase (HpbA) is involved in the microbial degradation of 2-hydroxy and 2,2′-dihydroxybiphenyl, which occurs during the desulfurization of coal and petroleum, while Glucose oxidase (GOx) catalyzes the oxidation of β-D-glucose to δ-gluconolactone. The silica-enzyme hybrids were extensively characterized and the one with GOx was used for the construction of a biosensor.
Application of MOSCED and UNIFAC to Screen Hydrophobic Solvents for Extraction of Hydrogen-Bonding Organics from Aqueous Solution

Liquid−liquid extraction using hydrophobic extraction solvents is a technology well-suited to the removal of certain hydrogen-bonding organics from water or brine. Even when distillation is technically feasible, extraction might allow a significant reduction in energy consumption depending on the specific application. Various methods are available for estimating the partition ratio (K) to assess technical feasibility; however, these methods often provide only rough approximations because of the complexity of hydrogen-bonding interactions in solution. To better understand the application of the MOSCED and standard UNIFAC activity-coefficient prediction methods for screening extraction solvents, calculations were compared with K data for the extraction of propylene glycol n-propyl ether (PnP), a model hydrogen-bonding compound. Estimates of limiting activity coefficients for PnP dissolved in the organic phase (γ∞PnP,organic) obtained using MOSCED and UNIFAC are shown to be highly correlated with K data for .
Preliminary Stepwise Multiple Linear Regression Method to Predict Cadmium and Zinc Uptake in Soybean

Abstract In cadmium (Cd)-contaminated soils, the ability to predict Cd and zinc (Zn) uptake in crops as determined by readily measurable ‘‘indicators’’ of Cd and Zn phytoavailability would be a useful management tool to rapidly evaluate and prevent food chain Cd contamination risk. The preliminary stepwise multiple linear regression results presented here indicate that for the range of Cd/Zn cocontaminated soils tested, the prediction of Cd and Zn uptake in soybean bean are best achieved by 0.005 M DTPA-extractable Cd and Zn alone, which account for over 80% of the variance in soybean seed Zn and Cd. Furthermore, the inclusion of pHw (1:5), clay content (%); and organic carbon (OC) to the stepwise multiple linear regression equation had no significant impact on this prediction. However, for the soils and soybean bean tested, the results indicate that readily exchangeable (0.01 M CaCl2-extractable) and sorbed + organically bound (0.005 M DTPA-extractable) forms of Zn and Cd are dependent on soil pH. This may have major implications for the management of phytoavailable Cd and Zn in contaminated soils.
Adsorption of Orthophosphate to Humic‐Fe‐Complexes and to Amorphous Fe‐Oxide

The adsorption of orthophosphate to humic surfaces was studied in a model experiment. The adsorption maximum of humic substances greatly increased with higher concentrations of organically complexed Fe (III), indicating that orthophosphate was bound to humic surfaces via metal bridges. The molar ratio Padsorbed/Fe was nearly 1 for Fe freshly complexed to humic substances, whereas the ratio for amorphous Fe-oxide was a tenfold lower. An increase in pH from 5.2 to 6.2 lead to an increase of P-adsorption of about 30% in the case of humic-Fe-surfaces, which could be explained by an increased accessibility of adsorption sites at pH 6.2. The addition of a 0.01 M CaCl2-matrix increased orthophosphate adsorption at pH 6.2 but not at pH 5.2. This could be explained by electrostatic interactions caused by the Ca++ ion.
Shelf-Life of Tail Meat of the Giant River Prawn, Macrobrachium rosenbergii, Stored on Ice

ABSTRACT The objective of this study was to evaluate the shelf-life of peeled giant river prawn Macrobrachium rosenbergii stored directly in contact with ice (DCI), and without direct contact with ice (WCI). The prawns from DCI treatment showed an intense leaching of non-protein nitrogen (NPN) and total volatile bases nitrogen (TVB-N), thus suggesting that NPN or TVB-N should not be used as freshness indicators of peeled tails stored directly in contact with ice. Loss of flavor and a quick texture tactile decrease with time occurred in both treatments. The shelf-life of peeled tails prepared from M. rosenbergii was 7 days for DCI and 10 days for WCI.
Interface properties and bubble nucleation in compressible mixtures containing polymers

Using self-consistent field theory we investigate the properties of interfaces and of bubbles that nucleate in response to a pressure change. We use a simple phenomenological equation of state for a compressible mixture of two polymers. The parameters are chosen as to mimic the behavior of a polymer in a supercritical solvent and the phase behavior in the bulk corresponds to class III in the classification of Konynenburg and Scott. At low pressure, the density of the volatile solvent is small and the interface and nucleation properties are similar to a one-component fluid. At higher pressure, however, there is a triple point at which the polymer coexists with a vapor of the solvent and a mixed solvent-rich liquid. The vicinity of the triple point alters the interface and nucleation behavior: There is a thick wetting layer of the (metastable) solvent-rich liquid at the interface between polymer and vapor, and the solvent condenses into a solvent-rich liquid inside small bubbles. We explore the dependence of the nucleation barrier on temperature, pressure and molecular weight dispersity of the polymer and relate our findings to the binodal and spinodal of the bulk.