Miracle-dz/UniFAR-FTUs huggingface dataset:
Isoproturon Sorption and Degradation in a Soil from Grassed Buffer Strip

The fate of the herbicide isoproturon [3-(4-isopropylphenyl)-1,1-dimethylurea] was investigated in soil from a grassed buffer strip. Compared to a cropped soil originating from the same experimental site (K d = 1.8 L kg -1 ), sorption of isoproturon was enhanced in the grassed soil and especially in the surface layer (0-2 cm) containing a high proportion of nondecomposed plant residues (K d = 5.0 L kg -1 ). Nonhumified organic fractions isolated from the surface soil layer and corresponding to above and below-ground plant residues derived from the grass exhibited high sorption coefficients K d and K oc compared to the rest of the soil. Reversibility of sorption was lower in the grassed soil than in the cropped soil and decreased rapidly with time. A rapid degradation of isoproturon was observed at different depths of the grassed soil whereas most of the herbicide remained nondegraded in the cultivated soil: half-lives were respectively 72 d in the cultivated soil, and only 8 d in the superficial layer (0-2 cm) of the grassed soil. The highest mineralization rate of the isoproturon ring (20% after 35 d) was observed in the top layer (0-2 cm) having the highest mineralization rates of organic matter. In relation with this fast degradation, a large proportion of isoproturon residues became nonavailable to water and methanol extractions (54% of the initial applied isoproturon found as nonextractable (bound) residues). Thus the grassed strip surface soil had a high potential to dissipate isoproturon trapped from run-off.
Theoretical analysis of the nature of hydrogen at the electrochemical interface between water and a Ni(111) single-crystal electrode

The adsorption, absorption, and diffusion of hydrogen on and into metals are elementary processes that are important to a wide variety of electrochemical and corrosion processes. Ab initio gradient corrected density functional theoretical calculations were carried out in order to probe these processes for hydrogen at the aqueous/Ni(lll) interface under well-defined electrochemical conditions. The binding of hydrogen on Ni(lll) in the presence of water is considered using a fully atomistic model of the solution environment. We calculate the changes in hydrogen binding energy due to the presence of water at the interface, as well as due to changes in applied potential and surface charge. Binding energies for hydrogen at the hexagonally close-packed and octahedral sites shifted endothermically as the potential was made more anodic, indicating that reductive partial charge transfer occurs. Conversely, hydrogen binding at the tetrahedral site was found to be partially oxidizing. The calculation of vibrational modes allowed the extrapolation of ab initio results to room temperature conditions. Surface Pourbaix diagrams were constructed to predict the chemical states of hydrogen obtained over a Ni( 111) single-crystal surface as a function of pH and potential. These calculations indicate that the Tafel recombination mechanism is not active for Ni( 111) at 300 K, but rather the hydrogen evolution reaction proceeds by the Heyrovsky mechanism following a very short potential span of underpotential deposited hydrogen as one scans the surface cathodically. These results apply to an ideal (111) single-crystal surface in the absence of surface impurities and adsorbed ions (other than hydrogen).
Chemoselective Hydrogenation Catalyzed by Pd on Spherical Carbon

We have developed a highly chemoselective hydrogenation method using a novel palladium catalyst supported on spherical carbon (0.5 % Pd/SC). The 0.5 % Pd/SC exhibited a novel catalytic activity and could achieve the chemoselective hydrogenation of alkynes, alkenes, azides, nitro groups, and aliphatic O‐tert‐butyldimethylsilyl (TBS) ethers without hydrogenolysis of benzyl esters, benzyl ethers, nitriles, aromatic ketones, N‐carbobenzyloxy (N‐Cbz) protective groups, and aromatic O‐TBS ethers.
Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory

In order to study the coordinative behavior of doubly charged metal ions in water, a few representative metals have been chosen for theoretical studies. These are the group 2 metal ions beryllium, magnesium, and calcium and the group 12 zinc ion. The density functional method B3LYP has been used with very large basis sets. It is found that the water dipole moment and polarizabilities, which are critical for the accuracy of the binding energies, are very well reproduced provided that the basis set on the metal is included in the calculations. One of the main points of the present investigation has been to study the boundary between the first and second hydration shells. Trends of binding energies and structures are also discussed.
Crystallinity of ethylene–vinyl acetate copolymers

Determination of crystallinity of ethylene–vinyl acetate copolymers according to the usual x-ray diffraction method employed for polyethylene is very much hampered by the fact that these copolymers are usually largely amorphous and the Bragg reflections in their diffraction diagrams which are therefore broad and weak are drowned by the strong and dominant amorphous halo. As a consequence it is virtually impossible to carry out a realistic resolution of the total diffraction diagram into the individual Bragg reflections in the halo. In the method described in this paper this difficulty is successfully surmounted by taking advantage of the unique shape and placement of the amorphous halo with respect to the Bragg reflections in the diffraction diagrams of these copolymers. This rather fortunate situation permits a direct determination of amorphous content without having to take recourse to the cumbersome resolution of the Bragg reflections and hence one can obtain crystallinity indirectly.
Dissolution of Candida antarctica lipase B in ionic liquids: effects on structure and activity

The effects of ionic liquid media on the activity of Candida antarctica lipase B in a simple transesterification reaction were studied. In ionic liquids containing alkylsulfate, nitrate and lactate anions, which dissolved CaLB, the reaction was at least ten times slower than in [BMIm][BF4]. Only [Et3MeN][MeSO4] was an exception, as dissolved CaLB maintained its activity in this solvent. By means of FT-IR spectroscopy, denaturation of CaLB was observed upon dissolution in ionic liquids in which the activity was low, whereas the conformation of enzyme dissolved in [Et3MeN][MeSO4] closely resembled the native one.
Characteristic impedance extraction of embedded and integrated interconnects

In this paper we extract the characteristic impedance of Back End Of Line (BEOL) interconnections from radio frequency (RF) scattering parameter measurements. Quantification of the electric interconnection performance on a broad frequency band requires a good knowledge of the characteristic impedance Z c and the propagation exponent γ . Propagation exponent is easily obtained by measuring two interconnections with different lengths. However, because of the complex test structure with mismatched ports where interconnections are embedded, the extraction of Z c from scattering parameter measurements remains challenging. To solve this problem, we propose an approach based on the Winkel method without using simplified assumptions. Limits of validity for our de-embedding procedure to extract characteristic impedance are also analyzed.
Stabilization of Adiabatic Premixed Laminar Flames on a Flat Flame Burner

Abstract A simple analysis and measurements are presented, which show that adiabatic premixed laminar flames can be stabilized on a flat flame burner, especially designed for this purpose. The physical properties of these flames are identical to those of flat freely propagating flames. The adiabatic state can be accomplished in practice when the burner plate temperature is well above the temperature of the unburnt mixture. The net heat loss of the flame to the burner is zero (i.e. the flame is adiabatic) when the measured radial temperature profile of the burner plate is uniform. These flames are particularly suitable for comparison with theoretical or numerical flat flame studies.
Electrogeneration of Hydroxyl Radicals on Boron-Doped Diamond Electrodes

The electrogeneration of hydroxyl radicals was studied at a synthetic B-doped diamond (BDD) thin film electrode. Spin trapping was used for detection of hydroxyl radicals with 5,5-dimethyl-1-pyrroline-N-oxide and with salicylic acid using ESR and liq. chromatog. measurements, resp. The prodn. of H2O2 and competitive oxidn. of formic and oxalic acids were also studied using bulk electrolysis. Oxidn. of salicylic acid gives hydroxylated products (2,3- and 2,5-dihydroxybenzoic acids). The oxidn. process on BDD electrodes involves hydroxyl radicals as electrogenerated intermediates. [on SciFinder (R)]
Chemically modified smectites

Abstract This paper summarizes recent results obtained on chemical modifications of smectites. These include replacement of exchangeable cations with protons, a process connected with smectite autotransformation - attack of protons on the layers and liberation of central atoms from the octahedral and tetrahedral sheets, causing modification of the acid sites on the particles. More severe modifications occur during dissolution in inorganic acids, when the layers are dissolved and threedimensional amorphous silica is formed. The negative charge on the smectite layers can be increased via reduction of structural Fe(III) to Fe(II) or decreased via fixation of small exchangeable cations, such as Li+, upon treatment at elevated temperatures. Heating for 24 h at different temperatures between 100 and 300ºC leads to a series of chemically similar materials of different charge, prepared from the same parent mineral. Such series are suitable for investigation of the effect of the layer charge on selected properties of smectites. Fe(II) can be partly stabilized in reduced smectites by Li fixation upon heating.
ANALISIS SENTIMEN DENGAN PREPROCESSING KATA (SENTIMENT ANALISYS WITH LEXICON PREPROCESSING)

ABSTRAK Penelitian ini berhubungan dengan politik yang mengambil data Presiden RI 2014-2019 yaitu Ir. H. Joko Widodo dari media sosial dan blog politik kemudian akan dilakukan Analisis Sentimen terhadap komentar masyarakat baik yang pro maupun kontra terhadap Ir. H. Joko Widodo. Penelitian ini lebih ke pendekatan preprocessing kata terlebih dahulu untuk meningkatkan akurasi, yaitu dengan mengubah banyak kata menjadi sebuah kata. Metode yang digunakan adalah Naive Bayes dan Support Vector Machine (SVM). Penelitian ini melanjutkan penelitian yang sudah dilakukan sebelumnya dengan judul “Analisis Sentimen Data Presiden Jokowi Dengan Preprocessing Normalisasi Dan Stemming Menggunakan Metode Naive Bayes Dan SVM”. Akurasi pada penelitian sebelumnya “Analisis sentimen data presiden Jokowi dengan preprocessing normalisasi dan stemming menggunakan metode naive bayes dan SVM” dengan dilakukan normalisasi dan stemming pada data sebesar 89,2655% menggunakan metode SVM. Kemudian pada penelitian ini, dengan melakukan preprocessing menjadi sebuah kata, terjadi peningkatan dengan menggunakan metode SVM dengan akurasi sebesar 91,5254, yaitu peningkatan sebesar 2,2599%. Kata kunci : analisis sentimen, svm, smo, naive bayes, preprocessing kata.
Metastable Pitting and Semiconductive Properties of Passive Films

Passive films on stainless steels, which are known to exhibit a significantly different susceptibility to pitting corrosion (DIN 1.4301, 1.4439, 1.4529), were examined in situ by photoelectrochemistry. The results show that the photoresponse is determined by the defects in the electronic structure of the films leading to localized states in the bandgap region. By applying a simple model it was found that the three different steels exhibit a different tailing of the density of states function into the bandgap region. The fewer deep localized states are present, the higher is the resistance of the materials against pitting corrosion
Preparation and characterization of chitosan-zeolite composites

Double crosslinked chitosan–zeolite (CZ-2) and noncrosslinked chitosan–zeolite (CZ-0) composites were prepared and characterized by using Fourier transform infrared (FTIR) spectrometer, surface area analyzer, scanning electron microscope coupled with energy dispersive X-ray (SEM-EDX) spectrometer, thermogravimetric analyzer (TGA), X-ray diffraction analyzer (XRD) and carbon, hydrogen, nitrogen (CHN) analyzer. After crosslinking, CZ-2 showed a reduction in surface area and CHN content in comparison to chitosan, zeolite, and CZ-0. Crosslinking resulted in improved stability of CZ-2 in distilled water, acetic acid and NaOH as CZ-2 recorded the lowest percentage of swelling. XRD diffractograms confirmed the formation of composites as there was a marked difference in the peak intensity at 2θ = 19.8°. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012
Spectroscopic Determination of pKa Constants of MADS Box Segments

We have introduced a new promising approach for the determination of pKa constants of oligopeptide intrinsic fluorophores and spectral components referring to their differently charged states. The method is based on the factor analysis of multiwavelength spectroscopic pH titration data. As an illustration, we present its application on the study of short segments of the MADS box, which is a highly conserved sequence of a so-called family of transcription factors, by techniques of UV absorption and fluorescence spectroscopies. Investigated oligopeptides contain no tryptophan but one tyrosine serving as an intrinsic fluorophore and absorber. The results indicate both good sensitivity and spectroscopic selectivity of our method, which thus may be considered as a complementary technique to conventional electrochemical methods.
Feeding Guilds of urban birds of Vadodara city

Food and shelter are the two basic necessities for all the living organisms. Urbanization modifies the habitat with change in its vegetation structure and availability of unpredictable anthropogenic food. Several species of birds adapt to these modified habitats while others leave the habitat and become extinct. Birds were surveyed in and around 12 different habitats in Vadodara city in the semi-arid zone of Gujarat, India for two years (2005-2007). Graminivorous birds (48.9 %) were recorded in highest density this could be due to Rock Pigeon (Columba livia). Followed by omnivorous (25.3%), carnivorous (10.4 %), insectivorous (6.7%) and frugivorous (5.8 %) and birds of prey (0.64 %) and nectirivourous (0.62 %) birds are very less. All these could be due to availability of food, less nesting sites for nectirivorous and frugivorous birds. Gramnivores and omnivore feeding guilds are habituated with the urban conditions but the insectivores, frugivores and nectarivores are probably adversely affected by the human disturbances and urban development in this region.
BIOMASS POWER FOR ENERGY AND SUSTAINABLE DEVELOPMENT

The paper discusses some aspects concerning the utilization of biomass as a bioenergy resource worldwide and in Romania, since biomass is considered a sustainable, potentially environmentally sound and a replenishable resource. The biomass categories for bioenergy are analyzed, considering the factors which influence its availability. Biomass energy potential and current use in different regions as well as in Europe is accounted. Also, biomass power as an important alternative for providing energy in rural sector is described and some technologies for biomass conversion are evaluated briefly. Biomass and renewable energy from biomass are considered end products, which involve new and advanced technologies to improve power production efficiency. It is evidenced that biomass provides a clean, renewable energy source, which could improve economic, energetic and environmental sectors. Also, many factors converge in making bioenergy a key issue toward the achievement of the Millenium Development Goals. Contributions of bioenergy to sustainable development of humanity are also discussed, based on some sustainability considerations and indicators. The investments in biomass and bioenergy in Romania are also considered as important, since the production of renewable energy for Romania is an important topic. The future projection on the use of renewable energy resources points toward actions for economic development where renewable energy from biomass will play more and more a growing role, without affecting the community food security.
SAXS Studies on the Structure Behaviors of Crosslinked PTFE Irradiated by Gamma Ray

The structural changes of crosslinked polytetrafluoroethylene (XPTFE) by gamma ray irradiation in air at room temperature were studied by thermal analysis and SAXS techniques. The chain scission of irradiated XPTFE was predominant in room temperature and increased with an increase of dose. The crystallization is enhanced by chain scission during irradiation. The melting temperature and melting heat of XPTFE irradiated by gamma ray increased with the adsorbed dose. The scattering intensity of samples decreased with increasing dose. The fractal dimension of sample decreased but the thickness of transition layer parameter becomed smaller before 100 kGy gamma ray dose, and then it increased with dose above 100 kGy Irradiated XPTFE samples exhibited self-similarity structure. Chain scission of XPTFE is responsible for its structural change after XPTFE irradiated by gamma ray in air.
Sedimentation of multisized particles in concentrated suspensions

A model is developed for predicting the sedimentation velocity in suspensions of multisized nonflocculating solids, in which the retarding effect of the smaller particles on the setting velocities of the larger ones is taken into account. Tests of the model, and comparisons with other models, demonstrate that it provides improved prediction of data on suspensions comprising both discrete particle size mixtures and continuous size distributions, and that it is applicable to continuous countercurrent solid-liquid operations.
SPECTROSCOPIC, STRUCTURAL, THERMAL AND ANTIMICROBIAL STUDIES OF 4,6-BIS (4-CHLOROPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3- CARBONITRILE WITH SOME TRANSITION METALS

4,6-Bis(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile (L) reacted with Mn(II), Fe(III), Co(II) and Ni(II) in methanol and acetone as a solvent at room temperature to form a new solid complexes. The isolated complexes were characterized by elemental analysis, magnetic properties, conductance measurements, mass, IR, UV-Vis and 1 H NMR spectroscopic methods and thermal analyses. The thermogravimetric and infrared spectroscopic data confirmed the presence of water in the composition of the complexes and the ligand reacted as a bidentate. The metal – ligand binding in metal complexes is predicted using density functional theory. The ligand and their metal complexes were also evaluated for their antibacterial activity. The complexes showed high activities compared with free ligand. KEY WORDS : Pyridine derivative, 4,6-Bis(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile, Transition metal complexes, Antibacterial activity Bull. Chem. Soc. Ethiop. 2015 , 29(1), 75-94 DOI: http://dx.doi. org/10.4314/bcse.v29i1. 7
The Studies of Heat and Gas Dynamic Operation in the "Dry" Zone of Blast Furnace and Application of the Results

The results of the thermal and gas dynamic operation of "dry" zone of the blast furnace are given. The possibility of improving the furnace heat operation through a more efficient use of heat and reduction potentials of the gas flow, its distribution, taking into account the value of external heat losses, shaft profile and cooling, the properties of the charge materials and energy resources flow is shown.
Automated flexible ligand docking method and its application for database search

We have developed a new docking program that explores ligand flexibility. This program can be applied to database searches. The program is similar in concept to earlier efforts, but it has been automated and improved. The algorithm begins by selecting an anchor fragment of a ligand. This fragment is protonated, as needed, and then placed in the receptor by the DOCK algorithm, followed by minimization using a simplex method. Finally, the conformations of the remaining parts of the putative ligands are searched by a limited backtrack method and minimized to get the most stable conformation. To test the efficiency of this method, the program was used to regenerate ten ligand–protein complex structures. In all cases, the docked ligands basically reproduced the crystallographic binding modes. The efficiency of this method was further tested by a database search. Ten percent of molecules from the Available Chemicals Directory (ACD) were docked to a dihydrofolate reductase structure. Most of the top‐ranking molecules (7 of the top 13 hits) are dihydrofolate or methotrexate derivatives, which are known to be DHFR inhibitors, demonstrating the suitability of this program for screening molecular databases. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1812–1825, 1997
Lipid interactions with ion channels

This review describes how ion channels interact with the lipid molecules that surround them in a biological membrane and how these interactions affect ion channel function. The composition of the ring, or annulus, of lipid molecules surrounding an ion channel in the membrane will be different to the bulk lipid composition of the membrane if the ion channel has different affinities for different species of phospholipids. Interactions with anionic lipid molecules, particularly with the phosphoinositides, are important for the function of many ion channels. The determination of high-resolution structures for a number of ion channels has provided a framework within which to understand lipid–ion channel interactions at the molecular level.
Extraction process and cholesterol-lowering property of dietary fiber from cassava pulp

THAI) . I ABSTRACT (ENGLISH) . III ACKNOWLEDGEMENTS . V CONTENTS . VII LIST OF TABLES . XV LIST OF FIGURES . XVII LIST OF ABBREVIATIONS . XIX
Mercury removal by thiol‐functionalized metal oxide–carbon black sorbent and mixed‐matrix membranes

Aqueous mercury sorption is achieved using a novel thiol‐functionalized metal oxide‐coated carbon sorbent. The material is hydrolytically and thermally stable (up to 250°C) because of the formation of covalent siloxane bonds on functionalization and increased hydrophobicity. The particles were synthesized with a variety of morphologies; the base particles are ∼80 nm and a nonuniform metal oxide (including silica) coating less than 5 nm thick. This sorbent material has a high equilibrium capacity for mercury (∼60 mg/g) at concentrations up to ∼150 mg/L. The Langmuir constant for equilibrium sorption (ka/kd) is K = 16.9 L/mol. Packed column experiments using real water reduced mercury levels to below detectable limits. Mixed‐matrix membranes (sorbent particles and polysulfone) were synthesized to combine the ease of surface functionalization on particles with advantages of polymer membranes. Membranes with up to 50 wt % particles were synthesized, with sorption capacities at 200 mg/g sorbent or greater due to dispersion of particles in the matrix and the use of small particles, which are impractical in packed column operations. A regeneration scheme is proposed using multifunctional particles (thiol and sulfonate moieties). Initial experiments showed that mild regeneration conditions (dilute HCl at pH 4) partially regenerated the sorbent particles. © 2012 American Institute of Chemical Engineers Environ Prog, 32: 705–714, 2013