Miracle-dz/UniFAR-FTUs huggingface dataset:
Simulating maize (Zea mays L.) growth and yield, soil nitrogen concentration, and soil water content for a long-term cropping experiment in Ontario, Canada

Liu, S. , Yang, J. Y. , Drury, C. F. , Liu, H. L. and Reynolds, W. D. 2014. Simulating maize (Zea mays L.) growth and yield, soil nitrogen concentration, and soil water content for a long-term cropping experiment in Ontario, Canada. Can. J. Soil Sci. 94: 435-452. A performance assessment of the Decision Support Systems for Agrotechnology Transfer (DSSAT) model (v4.5) including the CERES-Maize and CENTURY modules was conducted for continuous maize production under annual synthetic fertilization (CC-F) and no fertilization (CC-NF) using field data from a long-term (53-yr) cropping experiment in Ontario, Canada. The assessment was based on the accuracy with which DSSAT could simulate measured grain yield, above-ground biomass, leaf area index (LAI), soil inorganic nitrogen concentration, and soil water content. Model calibration for maize cultivar was achieved using grain yield measurements from CC-F between 2007 and 2012, and model evaluation was achieved using soil and crop measurements from both CC-F and CC-NF for the same 6-yr period. Good model-data agreement for CC-F grain yields was achieved for calibration (index of agreement, d=0.99), while moderate agreement for CC-NF grain yields was achieved for evaluation (d=0.79). Model-data agreement for above-ground biomass was good (d=0.83-1.00), but the model consistently underestimated for CC-F and overestimated for CC-NF. DSSAT achieved good model-data agreement for LAI in CC-F (d=0.82-0.99), but moderate to poor agreement in CC-NF (d=0.46-0.64). The CENTURY module of DSSAT simulated soil inorganic nitrogen concentrations with moderate to good model-data agreement in CC-F (d=0.74-0.88), but poor agreement in CC-NF (d=0.40-0.50). The model-data agreement for soil water content was moderate in 2007 and 2008 for both treatments (d=0.60-0.76), but poor in 2009 (d=0.46-0.53). It was concluded that the DSSAT cropping system model provided generally good to moderate simulations of continuous maize production (yield, biomass, LAI) for a long-term cropping experiment in Ontario, Canada, but generally moderate to poor simulations of soil inorganic nitrogen concentration and soil water content.
Highly enantioselective tandem enzyme–organocatalyst crossed aldol reactions with acetaldehyde in deep-eutectic-solvents

Deep-eutectic-solvents (DES), e.g. choline chloride and glycerol, have emerged as promising bio-based and cost-effective reaction media. Herein, the first concept of tandem catalysis of enzymes and organocatalysts in such environmentally-friendly DES is reported, focusing on enzymatic in situ acetaldehyde production combined with highly enantioselective crossed aldehyde–aldehyde C–C bond formation organocatalysis. This leads to an integrative concept with straightforward product recovery and promising catalyst recycling, enabling the synthesis of highly valuable optically active building blocks under mild reaction conditions.
Stable isotope fractionation during the methanogenic degradation of organic matter in the sediment of an acidic bog lake, Lake Grosse Fuchskuhle

Lake Grosse Fuchskuhle is an acidic bog lake, which develops an anoxic hypolimnion during the summer season, so that sediment organic matter is degraded anaerobically to CH4 and CO2. The δ13C values of organic matter and its degradation products were used for determination of the mass balance, degradation path, and fractionation factors. Addition of methyl fluoride, an inhibitor of acetoclastic methanogenesis, increasingly inhibited CH4 production and resulted in accumulation of acetate (and a little propionate), which then was an additional end product of organic matter degradation. The δ13C of acetate‐methyl group was slightly lower than that of organic matter, indicating a small fractionation (about 4%) during the fermentative production of acetate. Chemolithotrophic acetogenesis was low (< 9%). The fraction of CH4 produced from hydrogenotrophic methanogenesis was about 55‐67%. After incubation for 20 h the average δ13C of the degradation products was similar to that of sediment organic matter, both in the absence and the presence of CH3F. The produced total inorganic carbon (TIC) was further converted to CH4 with apparent enrichment factors of 56–67%. The fraction of TIC that was actually converted to CH4 was calculated to be about 33% and 23% in the absence and presence of CH3F, respectively. These data are consistent with the assumption that about half of the organic matter was incompletely degraded, resulting in the production of only CO2 and H2, afterward converted to CH4. The data further show that the reduction of CO2 to CH4 was partially inhibited in the presence of CH3F.
Multispecies epitaxial growth on vicinal surfaces with chemical reactions and diffusion

We derive, in the form of coupled partial differential equations, the evolution equations for the epitaxial growth, via step flow, of a multispecies crystal on a stepped surface. Both adsorption–desorption on the terraces and attachment–detachment along the step edges are accompanied by chemical reactions and adatom diffusion. Moreover, we account for deposition from either a vacuum, e.g., in molecular beam epitaxy, or a gas, e.g., during vapour phase epitaxy (chemical or physical). Our theory (i) endows the steps with a thermodynamic structure whose main ingredients are a free-energy density and species edge chemical potentials, (ii) incorporates anisotropy into the terrace species diffusion as well as into the edge free energy, species mobilities, attachment–detachment and reaction-rate coefficients, (iii) allows for large departures from local equilibrium along the steps, and (iv) ensures the consistency of the constitutive relations for the terrace and edge chemical rates with the second law. In particular, a configurational force balance at each step yields a generalization of the classical Gibbs–Thomson relation. Finally, the special case of steady-state growth of a binary compound is discussed.
Clarithromycin hydro­chloride 3.5‐hydrate

The absolute configuration was determined for the title compound, C38H70NO13+·Cl−·3.5H2O. The cation contains a 14-membered macrocyclic lactone and two sugars, namely cladinose and desos­amine. The six-membered rings of the sugars adopt chair conformations. The structure is stabilized by strong hydrogen bonds, with O⋯O distances in the range 2.486 (9)–2.830 (5) A; other distances are N⋯O = 2.860 (5), N⋯Cl = 3.134 (4) and O⋯Cl = 3.303 (4) A.
Estimation of the Nucleation and Crystal Growth Contributions to the Overall Crystallization Energy Barrier

Classical kinetic theories of polymer crystallization were applied to iso- thermal crystallization kinetics data obtained by polarized optical microscopy (PLOM) and differential scanning calorimetry (DSC). The fitted parameters that were proportional to the energy barriers obtained allow us to quantitatively estimate the nucleation and crystal growth contributions to the overall energy barrier associ- ated to the crystallization process. It was shown that the spherulitic growth rate energy barrier found by fitting PLOM data is almost identical to that obtained by fit- ting the isothermal DSC crystallization data of previously self-nucleated samples. Therefore, we demonstrated that by self-nucleating the material at the ideal self- nucleation (SN) temperature, the primary nucleation step can be entirely completed and the data obtained after subsequent isothermal crystallization by DSC contains only contributions from crystal growth or secondary nucleation. In this way, by employing SN followed by isothermal crystallization, we propose a simple method to obtain separate contributions of energy barriers for primary nucleation and for crys- tal growth, even in the case of polymers where PLOM data are very difficult to obtain (because they exhibit very small spherulites). Comparing the results obtained with poly(p-dioxanone), poly(e-caprolactone), and a high 1,4 model hydrogenated polybuta- diene, we have interpreted the differences in primary nucleation energy barriers as
Fractionation, analysis, and PCA modeling of properties of four technical lignins for prediction of their application potential in binders

Abstract Functional properties of technical lignins need to be characterized in more detail to become a higher added value renewable raw material for the chemical industry. The suitability of a lignin from different plants or trees obtained by different technical processes can only be predicted for selected applications, such as binders, if reliable analytical data are available. In the present paper, structure dependent properties of four industrial lignins were analyzed before and after successive organic solvent extractions. The lignins have been fractionated according to their molar mass by these solvents extractions. Kraft and soda lignins were shown to have different molar mass distributions and chemical compositions. Lignin carbohydrate complexes are most recalcitrant for extraction with organic solvents. These poorly soluble complexes can consist of up to 34% of carbohydrates in soda lignins. Modeling by principle component analysis (PCA) was performed aiming at prediction of the application potential of different lignins for binder production. The lignins and their fractions could be classified in different clusters based on their properties, which are structure dependent. Kraft softwood lignins show the highest potential for plywood binder application followed by hardwood soda lignin and the fractions of Sarkanda grass soda lignin with medium molar mass. Expectedly, the softwood lignins contain the highest number of reactive sites in ortho positions to the phenolic OH group. Moreover, these lignins have a low level of impurities and medium molar mass.
Nitro Compounds, Aromatic

The article contains sections titled: 1. Introduction 2. Nitration 2.1. Nitrating Agents 2.2. Reaction Mechanisms 3. Nitro Aromatics 3.1. Nitrobenzenes 3.2. Nitrotoluenes 3.3. Nitroxylenes 3.4. Nitronaphthalenes 3.5. Other Nitro Aromatics 4. Nitrohalo Aromatics 4.1. Chloronitrobenzenes 4.2. Dichloro- and Polychloronitrobenzenes 4.3. Chloronitrotoluenes 4.4. Fluoronitrobenzenes and Fluoronitrotoluenes 5. Nitroamino Aromatics 5.1. Nitroanilines 5.2. Nitrotoluidines 5.3. Halogenonitroanilines 5.4. Cyanonitroanilines 6. Nitroaromatic Sulfonic Acids and Derivatives 6.1. Nitrobenzenesulfonic acids and Derivatives 6.2. Nitrotoluenesulfonic Acids and Derivatives 6.3. Chloronitrobenzenesulfonic Acids and Derivatives 6.4. Chloronitrotoluenesulfonic Acids 7. Nitrohydroxy and Alkoxy Aromatics 7.1. Nitrophenols and Derived Ethers 7.2. Nitroalkylphenols 8. Nitroketones 9. Nitroheterocycles 9.1. Pyridine Derivatives 9.2. Quinoline Derivatives 9.3. Imidazole Derivatives 9.4. Furan Derivatives 9.5. Thiophene Derivatives 9.6. Thiazole Derivatives
Oxidation Rate of Sulphite on Decomposing Leaf Litter

Sulphite (SO32-), the major solution product of SO2, has been shown to inhibit leaf litter decomposition at concentrations occurring in urban rainfall. The rate of oxidation of SO2-3 on leaf litter is a major factor in determining the effect of this inhibition and this study investigated the oxidation rate of SO2-3 to sulphate (SO2-4) when applied to decomposing Scots pine ( Pinus sylvestris L.) needle litter under laboratory conditions. Measurements showed that SO2 has a short life under atmospheric conditions and oxidises very quickly in the presence of metal ions and in alkaline conditions. After addition of sulphite (0.1 mM SO2-3) to Scots pine litter, about 80% of the SO2-3 oxidised in 5 h, and SO2-3 was not detected after 24 h. The time period over which SO2-3 underwent oxidation at environmentally-realistic concentrations was sufficient to affect microbial decomposition processes in soil and leaf litter.
Further NMR Investigation and Conformational Analysis of an Acylated Flavonol Glucorhamnoside

With the combination of various 2D NMR techniques, the structure of an acylated glycoside (1) was unambiguously determined to be kaempferol 3‐O‐α‐(6‴‐p‐coumaroylglucosyl‐β‐1,2‐rhamnoside). The complete 1H and 13C resonance assignments were obtained. Based on NMR data and molecular dynamics simulations in DMSO solvent using periodic boundary conditions, a folded conformation was elucidated for 1 in solution, implying a hydrophobic interaction between the aromatic nuclei of aglycone and the acyl group. Such hydrophobic stacking is further assisted by a weak intramolecular hydrogen bond between OH3″ on glucose and O2‴ on rhamnose, as indicated directly by the NMR behaviour (temperature coefficients dδ/dT, NOEs and coupling constants JHOCH) of the hydroxyl protons on the sugar rings.
A comparison of the dielectric behaviour of pure water and human blood at microwave frequencies

Methods used to measure the complex dielectric constant of water and blood at frequencies from 1.7 × 109 to 2.4 × 1010 c/s are described. The results obtained for water at temperatures between 0 and 60° C are given and analysed with relation to the Debye and the Cole-Cole dispersion equations. The possibility that the dispersion in water is characterized by a narrow spectrum of relaxation times is briefly discussed. The complex dielectric constant of whole human blood has been measured at temperatures between 15 and 35° C. The dispersion observed is attributed entirely to water relaxation. It is shown to fit the Debye dispersion equations if the effects of a frequency-independent ionic conductivity are allowed for. Comparison of the results for blood with those for water leads to approximate estimates of the erythrocyte intracellular ionic conductivity and haemoglobin hydration.
Antarctic chlorine chemistry: Possible global implications

Ocurrence of heterogeneous reactions on the surface of Polar Stratospheric Clouds (PSC) is a necessary component of the chlorine-related chemical mechanisms proposed to explain the recently observed decrease of ozone during antarctic spring. A one-dimensional model is used to assess the impact of these heterogeneous reactions on future global ozone trends if they were to occur on the global aerosol layer. The impact of these reactions on the concentration of chlorine species in the present-day atmosphere is also calculated to determine if observations can place any constraints on the rates of these reactions in the global atmosphere. Of the two heterogeneous processes considered here, the reaction (ClNO3 + HCl) could have a larger impact on stratospheric ozone. A fast rate for this reaction would greatly enhance the present concentration of ClO and reduce the abundance of HCl in the lower stratosphere. Because of the large differences between the antarctic and global environments, the calculated global O3 trends are smaller than those calculated for Antarctica. In addition to determining kinetic rates in the laboratory, concurrent monitoring of stratospheric concentrations of ClO, HCl, OClO and aerosols at selected locations around the globe during the next 10 to 20 years may provide early clues as to whether such reactions are actually occurring.
Evaluation Model of Turbine Meter for Two-Phase Flow

An evaluation model of a turbine meter has been developed to predict two-phase liquid velocity. The model considers the effects of blade configuration and void fraction distribution. In order to verify its applicability, experiments in single-phase and two-phase flows were performed and the model was compared with existing theories. This report describes the model and the experimental results on single-phase and two-phase flows.
Determination of Soil Available Phosphorus using the Olsen and Mehlich 3 Methods for Greek Soils Having Variable Amounts of Calcium Carbonate

The Mehlich 3 method for the determination of available phosphorus (P) is less laborious compared to the Olsen method and provides the advantage of multielement analysis. However, in Greece the Olsen P method is currently used because of its suitability for calcareous soils. The aims of this study were to compare (a) the Mehlich 3 and Olsen methods for 200 soils having different levels of pH and calcium carbonate and (b) Mehlich 3 colorimetric and Mehlich 3 inductively coupled plasma (ICP) analysis for 17 acidic and 23 alkaline soils. The correlation of Mehlich 3 P and Olsen P methods, excluding soils with pH less than 5 and soils with calcium carbonate levels from 10.3 to 48.3%, resulted in a linear slope of 0.24 and r2 of 0.82, and thus for this range of soils the Mehlich 3 test provided a more reliable measurement of P compared to the Olsen method. This study confirms also previous results that show that Mehlich 3 ICP test measures more P compared to Mehlich 3 colorimetry.
A versatile approach to processing of high active area pillar coral- and sponge-like Pt-nanostructures. Application to electrocatalysis

A facile electrochemical processing method for Pt-based nanostructures with high surface area and a broad range of possible applications is proposed, based on sacrificial ZnO nanostructures. At first, ZnO-nanorods and nanobelts were grown on a TiO2 terminated steel substrate via a fast wet chemical method and subsequently sputter coated with an ultra-thin gold film to ensure electrical contact. These nanostructured substrates were used as electrodes for Pt electrodeposition. It is shown that ZnO was dissolved while Pt-nanoparticles nucleated and grew, replicating the ZnO nanostructure morphology. In this way we could process closed Pt-nanorods with morphologies reminiscent to pillar coral, and Pt-nanobelts with a sponge-like topology. In comparison to commercial catalysts like Pt/C30, the nanostructures obtained are characterized by higher real surfaces, higher efficiency for methanol electrooxidation and higher resistance to poisoning by carbonaceous species, and so should be promising as electrodes in direct methanol oxidation fuel cells.
Influence of dyestuffs on the crystallinity of a bacterial cellulose and a regenerated cellulose

The crystal structures of bacterial cellulose (BC) obtained by cultivation of an Enterobacter species CJF 002 stock under the presence of direct, acid, and basic dyestuffs were examined. Optical microscopic observation showed that direct and basic dyestuffs stained BC samples but acid dyestuff did not. This suggests that direct and basic dyestuffs are contained within the resulting BC samples. Analysis of wide angle x-ray diffraction (WAXD) data indicates that direct dyestuffs inhibited crystallization of BC at dyestuff concentration in culture media (Cdye) of more than 0.05 wt% with lower angle shift of the diffraction peak for the (200) plane of BC, but almost no influence on BC crystallization in the case of basic dyestuff was observed. In addition, we investigated the crystallinity of regenerated cellulose (RC) from a cuprammonium solution and the reaction of RC with the dyestuffs. The dyestuffs had almost no impact on the crystallinity of RC even in cases where the samples showed staining. It was found that the apparent crystallite size of (110) and (020) in the RC samples with dyestuffs were slightly lower than that in the RC blank sample, while the apparent crystallite size of ( 1 1 ¯ 0 ) in the RC samples with dyestuffs retain the values at the same level as the RC blank sample. These results suggest that the cellulose molecular sheets held together by van der Waals interactions were the basic structure formed from RC and they probably retain their structure in the cuprammonium solution at relatively high concentrations of cellulose.
Ab initio calculation of magnetic moments and hyperfine fields in Y2Fe17Z3 (Z=H,C,N)

The local magnetic moments and hyperfine fields on the crystallographically different Fe and Y sites and on the interstitial atoms Z are calculated for the technologically important hard magnetic compounds Y2Fe17 and Y2Fe17Z3 with Z = H, C, N by means of the local-spin-density approximation and the linear-muffin-tin-orbital theory in atomic-sphere approximation. The competing effects of volume expansion and hybridization between the interstitial atoms and the neighbouring Fe atoms are discussed, and the limitations of the atomic-sphere approximation are elucidated. Es werden die lokalen magnetischen Momente und Hyperfeinfelder auf den kristallographisch verschiedenen Fe und Y Platzen und auf den Zwischengitteratomen Z fur die technologisch wichtigen hartmagnetischen Verbindungen Y2Fe17 und Y2Fe17Z3 mit Z = H, C, N unter Verwendung der lokalen Spindichtenaherung und der linearen Muffin-Tin-Orbital Theorie in Atomkugelnaherung berechnet. Die konkurrierenden Effekte von Volumenausdehnung und Hybridisierung von elektronischen Zustanden an Zwischengitteratomen und benachbarten Fe-Platzen werden diskutiert, und die Grenzen der Atomkugelnaherung werden aufgezeigt.
Determination of nicotine in tobacco by molecularly imprinted solid phase extraction with differential pulsed elution

A molecularly imprinted solid phase extraction-differential pulsed elution (MISPE-DPE) method has been developed for the determination of nicotine in tobacco. Nicotine and a trace alkaloid myosmine were able to bind to the molecularly imprinted polymer (MIP) packed in a micro-column when acetonitrile was used as the mobile phase. However, over 95% of the bound myosmine could be desorbed and washed away by a 20 µl pulse of methanol, compared to only 43% of the bound nicotine. The remaining quantity of bound nicotine was desorbed by a 20 µl pulse of 1% trifluoroacetic acid in water, for direct UV detection at 254 nm. This MISPE-DPE method provided inherent selectivity for nicotine that allowed both a shorter analysis time (3 min) and a lower analysis cost than liquid chromatographic methods. A detection limit of 1.8 µg ml–1 and a linear dynamic range up to 1000 µg ml–1 were obtained. Preconcentration of 845 µl of a 10 ng ml–1 nicotine standard solution produced a detectable peak signal. These analytical figures of merit are superior to those reported previously for several nicotine–MIP-based methods.
Synthesis and Characterization of Highly Cross-Linked, Monodisperse Core−Shell and Inverted Core−Shell Colloidal Particles. Polystyrene/Poly(tert-butyl Acrylate) Core−Shell and Inverse Core−Shell Particles

We report on the synthesis of nearly monodisperse phase-separated polymer latexes with a well-defined core−shell morphology. Styrene/diisopropenylbenzene and tert-butyl acrylate/ethylene glylcol-diacrylate were used for either the core or shell of the composite microgel particles. A major concern of the paper is the detailed characterization of the core−shell and inverse core−shell particles by static and dynamic light scattering, transmission electron microscopy, solid-state NMR, and the analytical ultracentrifuge. The effect of the cross-linking agent on the final phase-separated morphology is discussed and compared with theoretical predictions.
Synthesis and Application of Some Azo and Azomethine Dyes Containing Pyrazolone Moiety

3-Amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one (1) was used as starting material for the synthesis of a number of azo compounds 3a–3c and azomethine derivative 4. The deblocking of 3a–3c and 4 gave rise to 5a–5c and 6 in which a free amino was revealed. The diazonium salts of 5a–5c and 6 were coupled with several phenols to produce a number of bis azo compounds 7a–7c and 8a–8c with azomethine in position 4 and azoic group in position 3. The prepared dyes were structurally confirmed by elemental analysis, spectral methods and applied to different fibers (wool, polyester and blend of wool/polyester) as disperse dyes and their fastness properties were measured.