Miracle-dz/UniFAR-FTUs huggingface dataset:
Evaluation of alternative land management and cropping practices for soil conservation.

Abstract. To allow land planners and managers to assess erosion under alternative management practices a model has been developed. It is based on the universal soil loss equation but uses subfactors for crop cover and management. Readily available agronomic data and field expert opinion were used in formulating the method. Locally-derived data are used to validate the model which is then applied to agricultural systems in New South Wales, ranking the relative erosion hazard associated with crop and land management practices.
A review of chemical reactions of nitrification intermediates and their role in nitrogen cycling and nitrogen trace gas formation in soil

Soil is a major source of nitrogen trace gases (NTGs). Microbial denitrification has long been identified as a source of NTGs under reducing conditions, whereas the production of NTGs during nitrification is far from being completely understood. This review updates information about the role of abiotic processes in the formation of gaseous N products in soil and brings attention to the potential interplay of microbial and chemical soil processes that tend to be neglected in research on NTG emissions. Several reactions that involve the nitrification intermediates, nitrite (NO2−) and hydroxylamine (NH2OH), are known to produce the NTGs nitric oxide (NO) and nitrous oxide (N2O). These abiotic reactions are: the self‐decomposition of NO2−, reactions of NO2− with reduced metal cations, nitrosation of soil organic matter (SOM) by NO2−, the reaction between NO2− and NH2OH, and the oxidation of NH2OH by Fe3+ or MnO2. These reactions can occur over a broad range of soil characteristics, but they are disregarded in most current research on NTG studies in favour of biological processes only. Relatively few studies have tried to quantify the contribution of abiotic processes to total NTG emissions, which results in uncertainty in emission models and mitigation strategies. It is difficult to discriminate between biological and abiotic sources because both processes can proceed at the same time in the same soil layer. The potential of stable isotope techniques to disentangle the different processes in soil and to constrain budgets of atmospheric NTGs better are highlighted. Recent advances in stable isotope technologies, such as infrared real‐time laser spectroscopy, provide considerable potential for both natural abundance and tracer studies in this field.
Dehydroxylation of Fe3+, Mg-rich dioctahedral micas: (I) structural transformation

Abstract Celadonite and glauconite samples heated at different temperatures were studied by X-ray and electron diffraction. For dioctahedral micas the in-plane component of the translation between layers (ccosβ/a), which is strongly dependent on the position of the vacant octahedral site, significantly decreases at temperatures greater than the temperature of maximum dehydroxylation. The simulation of XRD patterns from different structural models reveals the actual crystal structure of dehydroxylated samples as well as the dynamics of the structural transformations. In the nonheated state the samples consist of tv (trans-vacant) 2:1 layers. During dehydroxylation, cations migrate from cis- into trans-octahedra and have 5-fold coordination. In the averaged unit-cell the ‘residual’ anions formed after the dehydroxylation reaction occupy the former OH sites with probability equal to 0.5. The migration of octahedral cations is accompanied by the transformation of the C-centred layer unit-cells into primitive ones. In contrast to Fe, Al and Mg cations have a greater ability to migrate.
Two-Dimensional Desmearing of Centrosymmetric Small-Angle X-ray Scattering Diffraction Patterns

Owing to the high dynamic range and resolution of image plates, digitization of the direct-beam profile as well as of two-dimensional small-angle X-ray scattering patterns gives data with enough accuracy to allow desmearing of two-dimensional patterns after corrections of geometrical distortions. A radial conversion of the images is used to compress the images and to isolate a small area of interest. The results obtained by the Wiener filtering method and the iterative method of Van Cittert on simulated patterns are compared.
Synthesis, structure, electrostatic properties and spectroscopy of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole. An experimental and ab initio computational study†

The azine of pentafluorobenzaldehyde had been previously prepared from pentafluorobenzaldehyde and hydrazine. However, the analogous reaction of 2,3,4,5,6-pentafluoroacetophenone 1 with hydrazine did not result in the formation of azine 3 but resulted instead in the formation of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole, 4, via the hydrazone 2. The resulting indazole was characterized by high resolution mass spectroscopy and 1H-, 13C-, and 19F-NMR spectroscopy. The geometry and electrostatic properties of the parent indazole and its derivative, 4, were studied with ab initio quantum theory and density functional methods. Our optimized structure of the parent indazole computed at the MP2(fc)/6-311G** level is presumably more accurate than the structure derived from microwave measurements. The preferred conformer of 4 was determined from RHF/6-31G* energies and full normal mode analyses were used to characterize both conformers. The minimum structure of 4 was refined at the MP2(fc)/6-311G** level of theory and compared to the unsubstituted structure. The electrostatic properties of the parent indazole and 4 are discussed and compared to those of benzene and hexafluorobenzene calculated at the same level. Natural bond order (NBO) calculations were performed to rationalize the difference in direction of the dipole moments of the parent indazole and 4. The gauge-invariant atomic orbital (GIAO) method was employed to calculate atomic shielding tensors of the indazoles using density functional theory at the B3LYP/6-311+G(2d,p) level. The calculated chemical shifts were used to aid in assigning peaks in the NMR spectra.
Electrochemical Behavior of Daunorubicin at DNA‐MWCNT Bioconjugates Modified Glassy Carbon Electrodes

Abstract The DNA‐multiwalled carbon nanotube (MWCNT) bioconjugates were prepared by dispersing MWCNTs in calf thymus single‐stranded (ss‐) or double‐stranded (ds‐) DNA aqueous solution. The electrochemical behaviors of daunorubicin (DNR) at ssDNA and dsDNA‐MWCNT bioconjugates‐modified glassy carbon electrodes (GCEs) were studied by cyclic voltammetry, respectively. The aromatic nucleotide bases in ssDNA interact with the sidewalls of MWCNTs via π‐stacking, leaving the deoxyribose backbones exposed to solution, which causes the surface of the MWCNT highly negatively charged. Therefore, the interaction between DNR and ssDNA‐MWCNT was only electrostatic. In addition to electrostatic interaction, DNR can interact with dsDNA through intercalating into base pairs and binding to minor grooves, which makes the electrochemical behavior of DNR at dsDNA‐MWCNT different from that at ssDNA‐MWCNT bioconjugates‐modified GCEs.
Dynamic properties of methane, water and methane hydrates using computational simulations

In this study, the vibrational spectrum of methane hydrates is calculated through dynamic molecular simulations based on two different methods. The spectra obtained using the proposed procedure allow the differentiation of the contributions of different inter- and intramolecular motion types in the spectrum, which cannot be produced with the traditional method based on atomic velocities. Simulations were carried out at different composition, pressure and temperature conditions to observe the effect of these variables on the vibrational spectrum. The proposed method allowed the observation of a difference in the frequencies for the C–H stretching vibrations between small and large cavities, which agrees with reported experimental values.
Capsicum and Mycotoxin Contamination: State of the Art in a Global Context

Owing to their usual conditions of production in countries with warm and humid climates and to poor storage conditions, products derived from Capsicum sp. are susceptible to fungal contamination and development, which can lead to the accumulation of mycotoxins in these foods. Thus, products as chilli or paprika can be contaminated with fungal toxins, such as aflatoxins, ochratoxins and other mycotoxins, which pose a serious risk to public health. This study reviews the main aspects regarding mycotoxin contamination of Capsicum, in the context of the importance of this product in a global market and approaches the effect of processing on final contamination of foods, as well as reviews the analytical methodology commonly employed in fungal and mycotoxin analysis in these types of products.
Viscous flow in multiparticle systems: Slow motion of fluids relative to beds of spherical particles

A mathematical treatment is developed on the basis that two concentric spheres can serve as the model for a random assemblage of spheres moving relative to a fluid. The inner sphere comprises one of the particles in the assemblage and the outer sphere consists of a fluid envelope with a “free surface. ” The appropriate boundary conditions resulting from these assumptions enable a closed solution to be obtained satisfying the Stokes-Navier equations omitting inertia terms. This solution enables rate of sedimentation or alternatively pressure drop to be predicted as a function of fractional void volume. Comparison of the theory is made with other relationships and data reported in the literature. Of special interest is its close agreement with the well known Carman-Kozeny equation which has been widely used to correlate data on packed beds as well as sedimenting and fluidized systems of particles. This is remarkable in view of the fact that the force on each particle in a packed bed can be up to several hundred times that exerted on a single particle in an undistrubed medium.
Molar Heat Capacities, Densities, Viscosities, and Refractive Indices of Poly(ethylene glycols) + 2-Methyltetrahydrofuran at (293.15, 303.15, and 313.15) K

Molar heat capacities, Cp, densities, ρ, dynamic viscosities, η, and refractive indices, nD, for the binary mixtures poly(ethylene glycol) 200 and poly(ethylene glycol) 400 + 2-methyltetrahydrofuran (MTHF) were determined at (293.15, 303.15, and 313.15) K using a Perkin-Elmer differential scanning calorimeter, an Anton Paar density meter, a Schott-Gerate AVS unit, and an Abbe refractometer, respectively. Excess molar volumes, , deviations of the dynamic viscosities, Δη, and deviations of the refractive indices, ΔR, were calculated at these temperatures. These properties were fitted to the Redlich−Kister equation.
Characterization of Crystalline Phase‐Transformations in Theophylline by Time‐Domain Terahertz Spectroscopy

Abstract Time‐domain terahertz (THz) spectroscopy has been used to characterize polymorphic transformations in polycrystalline theophylline, a widely used pharmaceutical compound. On transformation, different intermolecular bonding arrangements arise owing to changes in the lattice structure of the molecular crystal, leading to distinct THz spectral signatures. Temperature‐dependent THz absorption measurements in anhydrous theophylline confirm that the observed vibrational modes originate from phonons within the crystal structure.
Synthesis of Supported Nickel Diimine Catalysts for Ethylene Slurry Polymerization

Ethylene slurry polymerizations were performed using supported nickel diimine catalysts. The effects of catalyst structure and polymerization conditions on catalyst activity, polymer particle morphology, and polymer properties were investigated. Covalently attached supported nickel diimine catalysts activated with ethyl aluminum sesquichloride (EASC) have high activities and made polymers with spherical morphology. Compared with the equivalent homogeneous catalysts, the covalently attached supported catalysts produced polyethylene with higher melting temperatures, higher molecular weights, and broader molecular weight distributions. Borates used as internal activator during the synthesis of these supported catalysts successfully activated the nickel diimine complexes.
Utilizing Highly Crystalline Pyroelectric Material as Functional Gate Dielectric in Organic Thin‐Film Transistors

Since the ﬁrst description of their use as potential elements for electronic devices, [1] in 1987, organic thin-ﬁlm transistors (OTFTs) have been intensively studied, due to their potentially lower cost, higher performance, and higher compatibility with ﬂexible electronic applications, as compared to conventional silicon technology. [
Porous zirconium phosphates prepared by surfactant-assisted precipitation

Porous zirconium phosphates with surface areas in the range 400–500 m2 g−1 have been prepared by aqueous precipitation in the presence of various surfactants, followed by thermal treatment at 773 K. Preparation conditions, including surfactant nature and concentration, type of precipitating agent and fluoride additives were found to have significant influence on the textural properties of the resulting solids. X-Ray diffraction showed that, before calcination, refluxed samples have an ordered lamellar structure which disappears upon oxidation of the surfactant. IR and 31P MAS NMR spectroscopy indicate formation of P–O–P bonds due to condensation of phosphate groups during the heat treatment.
In situ FTIR studies on mammalian cells

In this work, we describe the application of FTIR spectroscopy to study lipids and proteins, in cellular systems during heating and cooling. Various spectral analysis methods are described to simultaneously study membrane phase behavior and heat-induced protein denaturation in cells. Membrane phase behavior was studied by following the temperature dependence of the CH2 stretching vibration bands. Protein denaturation was studied using the amide-I and -III bands. Both amide-I and amide-III band analysis show that heat-induced denaturation of proteins within the cells is typically associated with an increase in extended β-sheet structures and a concomitant decrease in α-helical structures.
Vesicle‐Assisted Assembly of Mesoporous Ce‐Doped Pd Nanospheres with a Hollow Chamber and Enhanced Catalytic Efficiency

Mesoporous Ce‐doped Pd nanospheres with a hollow chamber are synthesized by chemical reduction of PdCl2 with KBH4 in an aqueous solution containing Ce(NO3)3 and Bu4PBr. The later acts as a template for the hollow chamber via forming organic vesicles. During the liquid‐phase phenol hydrogenation to cyclohexanone, the as‐prepared catalyst exhibits a much‐higher activity than the corresponding solid nanoparticle catalyst prepared in the absence of Bu4PBr. Meanwhile, the Ce dopants greatly enhance the activity and selectivity to cyclohexanone. The hollow chamber is quite stable against heating in solution and the catalyst could be used repetitively many times. Such a catalyst shows a good potential in industrial applications.
Highly Strained Organophosphorus Compounds

In our research on small, strained organophosphorus ring systems we became interested in the synthesis and applications of species that are even more strained than the parent phosphirane, by introducing an exocyclic double bond (methylenephosphirane), and by cyclopropyl spirofusion to the edge (e.g. phospha[2]triangulane) and side (phosphabicyclo[1.1.0]butane). These highly strained phosphorus heterocycles are fascinating species from a fundamental point of view. Moreover, they show intriguing reactivity and remarkably facile rearrangements resulting in a large spectrum of novel organophosphorus compounds. Thus, our interest not only lies in the efficient synthesis of these highly strained phosphacycles, but also in employing them as attractive building blocks for the synthesis of phosphine ligands. To achieve this aspiration, reactive intermediate chemistry is used, supported by high-level theoretical calculations, to develop new methodologies and versatile approaches toward applicable and processable building blocks creating unprecedented entries in organophosphorus chemistry.
Structure by theory and experiment: One nationality, two languages

The determination of structure in the gas phase is an important technique for obtaining accurate structural information for molecules, free from intermolecular interactions that could affect solid-state structures. For large asymmetric molecules, obtaining the full gas-phase structure using experimental data alone is virtually impossible in most cases. The utilisation of theoretical methods in the determination of the experimental molecular structure has allowed many more molecules to be studied, revealing important structural information. This information can be used by theoreticians to develop their methods further, and so both experimentalists and theoreticians benefit. This article describes the development of these methods and uses some examples to demonstrate their importance. These include the determination of the gaseous molecular structures of ferrocene and isopropylferrocene, and of the bis[bis(trimethylsilyl)methyl]phoshido radical, for which Density Functional Theory is realistically the only theoretical method available to aid the determination of the gas-phase structure. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
The synthesis of nanostructured Ni5 P4 films and their use as a non-noble bifunctional electrocatalyst for full water splitting.

The investigation of nickel phosphide (Ni5 P4 ) as a catalyst for the hydrogen (HER) and oxygen evolution reaction (OER) in strong acidic and alkaline environment is described. The catalyst can be grown in a 3D hierarchical structure directly on a nickel substrate, thus making it an ideal candidate for practical water splitting devices. The activity of the catalyst towards the HER, together with its high stability especially in acidic solution, makes it one of the best non-noble materials described to date. Furthermore, Ni5 P4 was investigated in the OER and showed activity superior to pristine nickel or platinum. The practical relevance of Ni5 P4 as a bifunctional catalyst for the overall water splitting reaction was demonstrated, with 10 mA cm(-2) achieved below 1.7 V.
Comparison of Different Elisa Formats for the Detection of Cephalexin and Application Validation

Four ELISA formats, antigen-coated indirect, antigen-coated direct, antibody-coated, and the secondary antibody-coated, were developed using monoclonal antibody to determine cephalexin. Results showed that the secondary antibody-coated method of ELISA had a better performance in the establishment of standard curves. The optimized secondary antibody-coated ELISA was used to determine cephalexin spiked in pig muscle, pig kidney, pig liver, chicken muscle, chicken liver, and cow's milk. The limits of detection were 0.09 ng/g, 0.15 ng/g, 0.26 ng/g, 0.13 ng/g, 0.19 ng/g, and 0.08 ng/mL in pig muscle, pig kidney, pig liver, chicken muscle chicken liver, and cow's milk, respectively. A mean recovery of 77.2–128.5% and coefficient of variation of 2.6–14.7% were obtained. The results given by the ELISA method were in agreement with those of the LC-MS/MS method, which confirmed the potential of the ELISA method for the monitoring of cephalexin in milk and animal tissues.
Optimisation of Support Vector Regression Parameters

Near infrared (NIR) spectroscopy is a very popular technique for quantitative and qualitative analyses of a wide range of materials due its non-invasive and informative characteristics. Until recently, the partial least squares (PLS) regression technique was mostly used for quantitative analysis of NIR spectroscopic data because of its simplicity of use, speed and relative good performance. However, PLS is limited in modelling data sets containing strong non-linear relationships. In the past few years, support vector regression (SVR), an alternative regression technique, has become a very good candidate for quantitative analyses of NIR spectroscopic data due to its high generalisation performance and its ability to model non-linear relationships as well. Unfortunately, the use of SVR is limited because of its set of parameters that need to be optimised by the user. Variation of these parameters affects the generalisation performance of the SVR model: therefore it is necessary to find the optimal parameter settings. The problem of optimal parameter selection is further complicated by the fact that the SVR model generalisation performance depends on all these parameters together (interaction of parameters). This leads to the conclusion that a separate optimisation of each parameter is not sufficient to find the optimal SVR model. It might be possible to find the optimal parameter settings by a grid search optimisation method, but this makes the use of SVR quite cumbersome and very time-consuming. Furthermore, it will not always lead to an accurate SVR model. For this reason, we introduced a new optimisation approach based on genetic algorithms (GAs) and the simplex search techniques, which yield an accurate SVR model (i.e. optimal parameter settings) in a short period of time.
Application of Sequential Injection Analysis to the Assay of Lead Retention Characteristics by Poly(vinylpyrrolidone): Trace Analysis of Lead in Waters

This paper presents the use of poly(vinylpyrrolidone) (PVP), which is a low-cost polymer for lead preconcentration in natural-water samples. The weak granular structure of this polymer imposed the use of a stainless-steel filter holder for its conditioning in a thin filtering layer. This unit was inserted into a sequential injection analysis system coupled to a flame atomic absorption spectrophotometer (SIA/FAAS). The developed system allows sampling rates of 16 samples/h with a 60-fold enrichment factor and a detection limit of less than 5 µg/l for a 13 ml sample volume. The performance of the present system was also assessed by carrying out recovery trials, which provided results of between 96% and 101%. The precision of the methodology developed has never been over 3% regarding RSD and 5% for the deviations to the conventional procedure.
Effects of superabsorbent polyacrylamides on efficiency of water use by crop seedlings

Cross-linked polyacrylamide expands upon contact with water to form a pliable gel that in a growing medium constitutes a reservoir of moisture available for uptake by plants. Trials with seedlings of three crop species (Lactuca sativa L, Raphanus sativus L, Triticum aestivum L) using measurements of yield and evapotranspiration ratio show that gel-stored moisture is utilised with a greater efficiency than conventional forms of water. Moreover, gel storage of water provides a buffer against temporary drought stress and the potential for reducing the risk of failure of certain crops at establishment.
SPECTER OF GLOBALIZATION Marx, Gramsci and Disjointed Time

: This paper aims to combine a critique of political economy with that of transnational polity in a unified theoretical foundation. It begins by (1) exploring the development of capitalism into stages, (2) showing that this should necessarily lead to globalization, and (3) validating that in the epoch of globalization no hierarchical interstate (hegemonic or not) political order may stand a chance for survival. These highly abstract theoretical queries, on the one hand, follow Karl Marx’s critique of capitalism, and on the other hand obtain further theoretical and historical concretization in Antonio gramsci’s hegemony, before their realization at observable levels via the rise and fall of the postwar Pax Americana (1945–1979). Marx’s “conquest of mode of production” and gramsci’s hegemony set the context for a synthetic approach to the rise and fall of American power. finally, the force of globalization is the arbiter of time, despite the declining power syndrome , in this disjointed polity.