Miracle-dz/UniFAR-FTUs huggingface dataset:
Runoff of herbicides from cropped and uncropped plots with different slopes

Losses of the selective herbicides alachlor, metolachlor and EPTC were monitored in runoff waters from experimentally controlled clay-soil plots cultivated with corn. Conditions were selected to simulate agricultural practices employed in the Mediterranean region. Plots were selected to have differing slopes, and uncultivated (control) areas were simultaneously monitored. The duration of the experiment was one year. The surface slopes of the plots, were 0, 1, 2.5, and 5%. Soil erosion was shown to increase with slope from 470 to 1350 kg/ha for slopes of 0 to 5% respectively and the corresponding runoff of surface water was from 6.5 to 26.4% of the total rainfall. Surface runoff herbicide concentrations were highest in the first flush events following the two herbicide applications. Initial concentrations were related to the time that had elapsed between the herbicide application and the runoff event. The maximum concentrations of herbicides in runoff were observed for the plots with the greatest slope (5%) reaching 142 and 154 µg/L for alachlor, 135 and 221 µg/L for metolachlor, and 765 and 1.071 µg/L for EPTC, in tilled and untilled plots, respectively. Cumulative losses of alachlor in surface runoff from tilled and untilled plots (with a slope of 5%) were estimated to be 0.27 and 0.47% of the initially applied active ingredient, respectively. For plots with a slope of 0%, the percentage loss dropped to 0.03 and 0.06% respectively. For metolachlor, the corresponding values from tilled and untilled plots were 0.42 and 1.09% (for a slope of 5%), and 0.08 and 0.16% (for a slope of 0%). In the case of EPTC, the corresponding values from tilled and untilled plots were 0.44 and 0.63% (slope 5%), and 0.04 and 0.07% (slope 0%). Analyses of soil samples from the plots during the period enabled dissipation kinetics to be studied. Results showed that corn cultivation decreased the half-lives of the herbicides [when compared to the control (uncultivated) fields] as follows: for alachlor from 16.7 to 10 days, for metolachlor from 22.3 to 13.3 days and for EPTC from 17.8 to 8 days. The slope of the soil surface, the compound's solubility and its sorption characteristics are identified as the major parameters that influence alachlor, metolachlor and EPTC transport in the present study.
Crystal Structure of Potassium Fluoride Tetrahydrate

The crystal structure of KF·4H2O has been determined by x‐ray diffraction using the phase determination method of Hauptman and Karle. It is monoclinic and consists of edge and corner sharing K+(H2O)6 and F—(H2O)6 octahedra. The similarity in the cation and anion coordination gives rise to pseudo‐orthorhombic symmetry. The K+···O— distances are 2.79±0.02 A. The F···(H)O distances range from 2.71 to 2.78 A. The O(H)···O distances which link the octahedra are 2.82 and 2.85 A.
The unusual solid state structure of heroin hydrochloride monohydrate and its selective detection using NQR spectroscopy

Heroin hydrochloride monohydrate, the normal crystalline form of this material, has been studied by X-ray crystallography, nuclear quadrupole resonance spectroscopy, and theoretical calculations. The X-ray data at 120 K could be refined in either of the two space groups P41 or P41212 with the latter higher symmetry form being the more likely, but for the NQR spectra at 4.2 K the doublet structure suggests that a slight symmetry breaking has ocurrred, which lowers the symmetry to P41. The crystals have the unusual unit cell dimensions of a = b = 7.5335(2) A, c = 71.976(4) A, with Z = 8 (and Z′ = 2 in P41); the molecules are arranged on a four-fold helix of pitch 72.0 A with its axis parallel to the c axis, requiring a total of eight molecules in order to complete one turn. As in the free base the nitrogen ring system of the N-protonated heroin molecule has a chair conformation; in P41 the N–H hydrogen is bonded to a Cl− with N–H⋯Cl distances of 3.056(15) and 3.095(14) A and each Cl− ion is also hydrogen bonded to two water molecules. 14N and 35Cl quadrupole resonance frequencies have been observed in both the pure material and material from a drugs seizure by two double resonance techniques; in cross-relaxation spectra, a broad 35,37Cl resonance is found near 1.95 MHz at room temperature and an analysis of the line shape predicts an average quadrupole coupling constant for the two ions of 3.817 MHz and an asymmetry parameter of 0.4. In double resonance by level crossing experiments, 14N doublets are observed near 0.965 and 1.035 MHz at 4.2 K, predicting a mean quadrupole coupling constant of 1.333 MHz and an asymmetry parameter of 0.158. A doublet 35Cl signal is also observed at 1.965 MHz. The doublet patterns observed are consistent with a P41 space group at 4.2 K. The similarity of the NQR data from the pure sample and the seizure confirms that the illicit sample is of the helical monohydrate, suggesting that these methods can be used to detect the narcotic in real situations. Theoretical calculations with Gaussian at the HF/6-31+G* level for two molecules at the configurations they adopt in the solid state are in reasonable agreement with these conclusions for 14N and one of the 35Cl ions.
Miniemulsion polymerization of fluorinated siloxane-acrylate latex and the application as waterborne textile finishing agent

Fluorinated siloxane–acrylate polymer latex was synthesized via miniemulsion polymerization, which was carried out by pseudo one-step method. In the synthesis protocol, the monomers of octamethylclotetrasiloxane (D4), tetravinyltetramethylcyclotetrasiloxane (D4v), methyl methylacrylate, butyl acrylate, N-methylol acrylamide, and dodecafluoroheptyl methacrylate (DFMA) were first mixed and homogenized into a miniemulsion, which was stabilized by dedecybenzene sulfonic acid. The ring-opening polymerization of cyclosiloxane was then steadily performed under miniemulsion conditions and followed by the postaddition of radical initiators to initiate the polymerization of acrylate and DFMA monomers. The influences on the emulsion properties by acrylic monomer with different addition protocol were investigated in this work. In addition, the synthesized latexes were characterized by using dynamic laser scattering, transmission electron microscope, differential scanning calorimetry, and Fourier transform infrared spectroscopy. These results indicated that the introduction of D4v in the latex can successfully suppress the phase separation between the thermodynamically incompatible components for the formation of uniform hybrid latex particles. The further application of the as-synthesized latex was investigated as a new kind of waterborne textile finishing agent. Moreover, the influences of the content of D4v and DFMA on the finishing properties, especially for the softness, the water repellence, and the antimoisture properties, were systematically studied in this work. With a proper design on the content of the D4v and DFMA, stable textile finishing emulsion was prepared, which can endow the fabric both desirable softness and excellent water resistances. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014, 131, 40161.
ミズバショウ(サトイモ科)の核型

Lysichiton Schott distributed camtschatcense Schott Kuriles ; Ohwi ; ; a monotypic L. , in ; and Symplocarpus Salisb. ex. W. P. C. Barton comprised of 3-4 species （ Otsuka et al. 2002 ） distributed in both North and Eastern Asia （ Mabberley 1997 ）
Single-molecule FRET for Ultrasensitive Detection of Biomolecules

Single-molecule Forster resonance energy transfer (smFRET) has been widely employed to detect biomarkers and to probe the structure and dynamics of biomolecules. By monitoring the biological reaction in a spatio-temporal manner, smFRET can reveal the transient intermediates of biological processes that cannot be obtained by conventional ensemble measurements. This review provides an overview of singlemolecule FRET and its applications in ultrasensitive detection of biomolecules, including the major techniques and the molecular probes used for smFRET as well as the biomedical applications of smFRET. Especially, the combination of smFRET with new technologies might expand its applications in clinical diagnosis and biomedical research.
Rheological behaviour and cure kinetic studies of a trifunctional phenylethynyl-terminated imide oligomer

A phenylethynyl-terminated imide oligomer (PETI)was prepared from a triamine and 4-phenylethynylphthalic anhydride. The oligomer can be used to prepare high performance resin-based composite material via resin transfer moulding due to its low melt viscosity. The cured resin also exhibited excellent thermal stability with 5% weight loss at temperature above 531°C and higher glass transition temperature T g (410°C) than PETI series as a result of the introduction of star-branched units. The rheological properties of the oligomer were measured and numerically fit with the dual Arrhenius model. The curing of the resin was also studied by dynamic and isothermal differential scanning calorimetry measurements. Based on the experimental data, both the curing reaction rate and the curing degree were calculated in the dynamic mode and tested under isothermal conditions.
The Effectiveness of Three-day Dietary Records with Advanced Photo System Camera for Measuring Energy Intake in Japanese Men as Determined by Doubly Labeled Water Technique

(EI) assessment that are effective for determining daily energy needs in free-living older individuals are still requiring a systematic development of valid and inexpensive methods. Thus, the objective of this study was to evaluate the use of dietary records combined with advanced photo system (APS) camera for EI assessment over a 3-day-period against doubly labeled water (DLW) method for total energy expenditure (TEE) measurement over a 14day-period in Japanese men [n=44; age=51±14year, body mass index (BMI)23.3±2.6 =kg/ m2 and body fat (%BF=20.8±6.2%)]. Body composition and physical fitness (VO2max) were determined by underwater weighing method and treadmill exercise test, respectively. Sub-
Direct product‐matrix method treatment of macromolecular binding

A major limitation of the well‐known matrix method treatment of linear polymer systems is the large size of the transfer matrix required to account simultaneously for such factors as polymer conformation, polymer sequence, ligand binding, etc. This paper shows how to combine such factors by using a direct product of small matrices, one for each factor, to generate the large transfer matrix. The properties of the direct product operation can be used to simplify considerably the calculation of eigenvalues and eigenvectors of the transfer matrix. This permits one to develop fairly simply the statistical thermodynamics of relatively complicated macromolecular binding systems involving a large number of states for the individual polymer sites. Applications include treatments of sequence‐specific binding of ligands, sequence‐specific conformational changes, and the combination of the two processes.
Investigation of gas sensing properties of armchair graphene nanoribbons

A theoretical approach based on a tight-binding model is developed for studying the effects of finite concentration gas adsorption (for what are known as diatomic, triatomic and quadratomic gas molecules in the general forms denoted by XY, XY2 and XY3, respectively) on electronic properties of armchair graphene nanoribbons (AGNRs). To consider the edge effects on electronic properties of pure AGNRs for the first time, two hopping parameters, for hydrogen–carbon and carbon–carbon nearest neighbor hopping, are considered. We found, for some specified values of hopping integrals and random on-site energies, that adsorbed molecule AGNRs act as donors or acceptors, which is consistent with reported experimental results for CO, NO2, O2, N2, CO2 and NH3 adsorption on graphene. Then by using these parameters and the coherent potential approximation, we investigated the effect of finite concentration gas molecule adsorption on the average density of states. Our results could be used to make p-type or n-type semiconductors by means of finite concentration adsorption of gas molecules or a gas sensor.
Fabrication of Electrically Conducting Polypyrrole‐Poly(ethylene oxide) Composite Nanofibers

Electrically conducting polypyrrole-poly(ethylene oxide) (PPy-PEO) composite nanofibers are fabricated via a two-step process. Pirst, FeCl 3 -containing PEO nanofibers are produced by electrospinning. Second, the PEO-FeCl 3 electrospun fibers are exposed to pyrrole vapor for the synthesis of polypyrrole. The vapor phase polymerization occurs through the diffusion of pyrrole monomer into the nanofibers. The collected non-woven fiber mat is composed of 96 ± 30 nm diameter PPy-PEO nanofibers. FT-IR, XPS, and conductivity measurements confirm polypyrrole synthesis in the nanofiber.
High throughput experimental and theoretical predictive screening of materials : A comparative study of search strategies for new fuel cell anode catalysts

A comparative study of experimental and theoretical combinatorial and high-throughput screening methods for the development of novel materials is presented. Both methods were applied to the development of new anode fuel cell alloy catalysts with improved CO tolerance. Combinatorial experimental electrocatalysis was performed on a 64-element electrode array. Sputter-deposited ternary thin-film electrocatalysts of composition PtRuM (M = Co,Ni,W) were screened in parallel for their methanol oxidation activity, and their individual geometric and specific chronoamperometric current density were monitored and evaluated against standard PtRu catalysts. Density functional theory calculations of a variety of model ternary PtRuM alloy catalysts yielded detailed adsorption energies and activation barriers. Feeding these thermodynamic and kinetic data into a simple micro kinetic model for the CO electro oxidation reaction, the relative activities of a number of PtRuM ternary alloys were calculated. The experimental a.
Characterization of Carbon Nanotubes/Cu Nanocomposites Processed by Using Nano-sized Cu Powders

Carbon nanotubes (CNTs) have attracted remarkable attention as reinforcement for composites owing to their outstanding properties. CNT/Cu nanocomposites were fabricated by mixing the nano-sized Cu powders with multi-wall carbon nanotubes and followed by the spark plasma sintering process. The CNT/Cu nanocomposite fabricated from nano-sized Cu powders shows more homogeneous distribution of CNTs in matrix compared to that fabricated from macro-sized Cu powders. The hardness of CNT/Cu nanocomposite fabricated from nano-sized Cu powders increases with increasing the volume fraction of CNTs, while the hardness of that fabricated from macro-sized Cu powders decreases with the addition of CNTs.
Conical Grid Plate Flame Stabilizers: Number and Size of Jet Shear Layers

The influence of the number and size of the jet shear layers, at a constant total hole area, was investigated in a propane fuelled conical grid plate flame stabiliser. The combustion inefficiency, NOx and flame stability were determined for shear layer designs with 90, 8 and 4 holes. The total shear layer volume increased as the number of holes was reduced and combustion within these larger shear layers was responsible for the superior flame stability and combustion efficiency, but higher NOx emissions. Large shear layers and hence a small number of holes were necessary to achieve an adequate performance at a 400K inlet temperature, but at 600K the 90 hole system had the best combination of low NOx and combustion inefficiency. However, the 8 hole system had a performance close to the 90 hole system at 600K and better than it at 400K and was concluded to be the preferable design.Copyright © 1987 by ASME
Conformation and structural changes of diblock copolymers with octopus-like micelle formation in the presence of external stimuli

External stimuli such as vapours and electric fields can be used to manipulate the formation of AB-diblock copolymers on surfaces. We study the conformational variation of PS-b-PMMA (polystyrene-block-poly(methyl methacrylate)), PS and PMMA adsorbed on mica and their response to saturated water or chloroform atmospheres. Using specimens with only partial polymer coverage, new unanticipated effects were observed. Water vapour, a non-solvent for all three polymers, was found to cause high surface mobility. In contrast, chloroform vapour (a solvent for all three polymers) proved to be less efficient. Furthermore, the influence of an additional applied electric field was investigated. A dc field oriented parallel to the sample surface induces the formation of polymer islands which assemble into wormlike chains. Moreover, PS-b-PMMA forms octopus-like micelles (OLMs) on mica. Under the external stimuli mentioned above, the wormlike formations of OLMs are able to align in the direction of the external electric field. In the absence of an electric field, the OLMs disaggregate and exhibit phase separated structures under chloroform vapour.
An efficient general-purpose least-squares refinement program for macromolecular structures

A package of programs has been developed for efficient restrained least-squares refinement of macromolecular crystal structures. The package has been designed to be as flexible and general purpose as possible. The process of refinement is divided into basic units and an independent computer program handles each task. Each functional unit communicates with other programs in the package by way of files of well defined format. To modify or replace any program, the user need only understand the function of that particular element. Stereochemical restraints are defined in a general way that can be applied to proteins, nucleic acids, prosthetic groups, solvent atoms and so on. Guide values for bond lengths and bond angles are specified in a straightforward direct manner. Designated groups of atoms can be held constant or constrained to behave as a rigid body during refinement. In order to make the package as efficient as possible, the fast Fourier transform algorithm is used for all the crystallographic transformations. To highlight potential errors in the refined structure the user can list those atoms that have the worst bond lengths and angles, or have the largest positional, temperature-factor or occupancy gradients. It is also possible to check that protein and solvent atoms do not sterically clash with symmetry-related neighbors. Applications of the program package to a bacteriochlorophyll-containing protein, thermolysin-inhibitor complexes and mutants of bacteriophage T4 lysozyme are described.
Characterization of the Side Chain Steric Structures in the Various Lignins

A method of determining the relative abundance of the steric Structures of lignin side chain with ozone is described. From the results of the model experiments, the ratio of erythro and threo isomers of the ß-O-4 structure (E/Tratio) can be determined in the forms of the respective tetronic acids.The residual lignin in pulps of different lignin contents and also the residual lignin isolated by enzymatic hydrolysis of the carbohydrate constituent were characterized by this method. The results show that the Eil ratio decreases during cooking. It appears that the threo isomer can survive the delignification treatment due to its higher stability.This explains the higher content in the threo isomer of the residual lignin in kraft pulp äs compared to protolignin.
Stratospheric positive ion chemistry of formaldehyde and methanol

The reactions of H3O+·nH2O ions with CH2O and CH3OH have been studied in flowing afterglow and flow drift reaction systems. Hydrated protonated formaldehyde, CH2OH+·nH2O, reacts with H2O to form H3O+ hydrates and CH2O for small n. Therefore protonated formaldehyde ions are not expected to have significant atmospheric concentrations. Methanol reacts rapidly with H3O+ ·nH2O ions for n = 0, 1, 2, and 3. The absence of protonated methanol ions in the atmosphere above 40 km, where H3O+ ·nH2O (n = 0, 1, 2, and 3) are observed to be the dominant ions, yields a useful upper limit on the atmospheric concentration of methanol.
Band‐edge refractive optical nonlinearities in molecular beam‐grown ZnSe epilayers

We report novel measurements of the room temperature refractive optical nonlinearities in a molecular beam epitaxy‐grown ZnSe epilayer at frequencies near to the band edge. Time‐resolved changes in the transmission spectrum due to a two‐photon generated plasma of free carriers are monitored with a broad‐band white‐light continuum probe. The refractive index changes, measured for photon energies between 0.8 and 0.05 eV below the free‐exciton line at 2.68 eV, with photoexcited carrier densities of (2–5)×1018 cm−3, are found to be in good agreement with a many‐body plasma calculation.
Experimental observation of the skin effect on plasma uniformity in inductively coupled plasmas with a radio frequency bias

Electromagnetic effects such as the skin effect, standing wave effect, and edge effect have been mainly studied in large-area, high-frequency gas discharges. In this study, we show that the skin effect can be a major factor of plasma uniformity in a high-density plasma, even if the discharge regime is in a small electrode area and under moderate excitation frequency. When a radio frequency (RF) bias power was applied to an inductively coupled plasma (ICP), the plasma density near the radial edge was largely increased and the plasma uniformity was significantly enhanced in the high-density plasma regime. This change could be understood by considering the enhanced electric field in the radial edge, the so-called skin effect. The time-dependent behavior of the plasma density and electron temperature by the bias power was also studied. When the RF bias power was applied to the ICP, the electron temperature abruptly increased due to electron heating, while variations of plasma density depending on the radial position were observed with the RF bias power in the high-density plasma of the ICP.
In-Situ Grafting of Hyperbranched Poly(ether ketone)s onto Multiwalled Carbon Nanotubes via the A3 + B2 Approach

Trimesic acid and phenyl ether were in-situ polymerized as A3 and B2 monomers, respectively, in the presence of a fixed amount (10 wt %) of multiwalled carbon nanotube (MWNT) to afford hyperbranched poly(ether ketone)s (PEK's)/MWNT nanocomposites. The feed ratios of A3 and B2 monomers vary from 3:2 to 1:2 in the A3 + B2 polycondensations. The polymerization was carried out in a mildly acidic medium, i.e., poly(phosphoric acid) or PPA, with an optimized amount of phosphorus pentoxide (P2O5) added. The overall evidence based on the data of elemental analysis (EA), thermogravimetric analysis (TGA), Fourier-transform infrared (FT-IR) spectroscopy, and scanning electron microscopy (SEM) implicates that hyperbranched PEK's were attached to the surface of MWNT to form hyperbranched PEK-g-MWNT nanocomposites. Furthermore, MWNT remained structurally intact under the polymerization and workup conditions. Evidently driven by the molecular architecture of globular hyperbranched polymers, the morphology of the nanocom.
The geometry of several molecular ions adsorbed on the surface of colloidal silver

Considerations sur les spectres Raman augmentes en surface provenant des dianions des acides phtalique, isophtalique, terephtalique, maleique et fumarique et de l'uree adsorbes sur des particules des sols aqueux d'argent. Les 3 premiers composes et les 2 suivants forment 2 groupes d'isomeres qui ne different que par les positions relatives des groupes carboxylats