Miracle-dz/UniFAR-FTUs huggingface dataset:
Crystal structure of 3-(1-naphthylmethyl)-6-phenyl-7H-1,2,4- triazoIo[3,4-b] [1,3,4]-thiadiazine, C21H16N4S

C21H16N4S, orthorhombic, Pbca (no. 61), a = 12.886(4) Ä, b = 10.226(3) Ä, c = 26.694(7) Ä, V= 3517.5 Ä, Ζ = 8, R&(F) = 0.077, wRnffF) = 0.257, Τ = 273 Κ. Source of material 4-amino-5-mercapto-3-(l-naphthylmethyl)-l ,2,4-triazole was prepared by the reaction of acetic acid and thiocarbohydrazide, followed the literature [1]. To a solution of 4-amino-5-mercapto-3(1 -naphthylmethyl)-1,2,4-triazole (0.001 mol) in absolute ethanol was added 2-bromoacetophenone (0.001 mol). The mixture was refluxed for 7 h. The solid obtained on cooling was filtered, washed with cold water, dried and recrystallized from ethanol to give the title compound. The purified product was dissolved in 95 % ethanol and kept at room temperature for six days, and brown single crystals were formed. Experimental details An exact explanation for the large R values could not be found. Those possibly are caused by the imperfect crystals. Co-crystallizing solvents were not analyzed. Discussion 1,2,4-triazoles fused with six-membered ring systems are found to possess diverse applications in the fields of medicine, agriculture and industry. The commonly known systems are triazoles fused with pyridine, pyridazine, pyrimidine, pyrazines and triazines. A literature survey reveals that there are not many examples of triazoles fused with thiadiazines. Moreover, a large number of triazolothiazines have been shown to exhibit antimicrobial activity [2]. In the title compound, the five-membered triazole ring (N2, N3, N4, C9, C10) and the benzene ring (CI C6) are essentially planar, while the six-membered thiadiazine ring (Nl, N2, C7, C8, C9 and SI), is distorted from planarity with an r.m.s. deviation of 0.1748 A. Both the S—C (with mean distance 1.775 Ä) and C—Ν bond lengths are in line with this observation in related complexes [3]. The C and Ν atoms are involved in the conjugated form of the five-membered triazole ring and its bond lengths show normal values [4-5]. The dihedral angle between the thiadiazine ring and the triazole ring is 173.2(1)° and that between the benzene ring and the thiadiazine ring is 158.9(2)° and the naphthalene ring is rotated by 70.6(1)° with respect to the triazole ring. Table 1. Data collection and handling.
Coke Deactivation Kinetics of the Aromatization Reaction

Abstract This paper introduces the coke and deactivation of the catalyst in the aromatization reaction. The catalyst characterizations including thermogravimetric (TG) method and temperature-programmed oxidation (TPO) and coke calculation are discussed in detail. At the same time, the influence of the aromatization reaction conditions on the catalyst's coke and deactivation and the catalyst's deactivation kinetics are studied. The methods obtained are beneficial to improve the catalyst activity of aromatization reaction to adapt to the necessity of industrialization.
Determination of Kinetic Parameters of Ozone During Oxidations of Alachlor in Water

A study of the ozonation of the herbicide alachlor in distilled and surface water was performed. The influence of variables, including pH, water type, and free‐radical‐inhibiting substances, on the removal rate of alachlor was investigated. Alachlor was primarily removed from water through hydroxyl radical oxidation because low pH and the presence of natural substances such as carbonates significantly reduced the alachlor removal rate. Hydrogen peroxide was formed in low concentration during ozonation. Rate constants of the reactions between alachlor and ozone and between alachlor and the hydroxyl radicals were found to be 2.8 and 3.2 × 1010 L/mol·s, respectively. Because combined UV radiation and ozonation constitute one of the possible ozonation processes to treat alachlor, the quantum yield of this herbicide was determined and found to be 0.177 mol/einstein, which is a significant value compared to others found for different herbicides.
An analytical drain current model for undoped GSDG MOSFETs including interfacial hot‐carrier effects

In the present work, a comprehensive drain current model including the interfacial hot-carrier degradation effects for undoped symmetric gate stack double gate (GSDG) MOSFET and the expressions of transconductance and drain conductance have been obtained. Exploiting this new device model, we have found that the incorporation of a high-k layer between oxide region and gate metal leads to drain current enhancement, improved output conductance, increased transconductance parameter and enhanced interfacial hot-carrier immunity. The proposed model has been validated by comparing the analytical I-V characteristics with 2-D numerical results. The obtained results may provide a theoretical basis and physical insights for multigate MOSFET-based circuits design including the hot-carrier degradation effects. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
ESTUDIO DEL EFECTO MATRIZ EN EL ANÁLISIS DE PLAGUICIDAS POR CROMATOGRAFÍA DE GASES

In order to study the matrix-induced chromatographic response enhancement (matrix effect), we select three different types of biotic matrices (Lactuca sativa L., Physalis peruviana L. and Solanum tuberosum) and a group of pesticides of different physicochemical characteristics including organochlorine, organophosphorus and pyrethroids pesticides. These pesticides are determined by gas chromatography by electronic microcapture detector (μECD) and nitrogen-phosphorus detector (NPD), coupled in parallel. This study evaluates the matrix effect by analysis of covariance and linear regression. There are nearly 75% of the studied pesticides which have variations in the chromatographic response compared to solvent signals. Furthermore, we notice that the nature of the matrix affect the chromatographic response of 18 of the 33 pesticides and the amount of matrix injected affects the response of only 13 pesticides.
The vapour pressure of saturated solutions of lead nitrate

The vapour pressure of saturated solutions of lead nitrate in water was measured at temperatures from 10° C to 130° C.This system forms a particularly good example of a rule for saturated salt solutions discovered by Miss Korvezee and Dingemans.Miss A. E. Korvezee and P. Dingemans, Rec. trav. chim. 62, 625 (1943). The relative vapour pressure of the saturated solutions (i. e. the vapour pressure of the saturated solution divided by the vapour pressure of pure water at the same temperature) is found to be a purely linear function of the temperature.
Phase-controlled synthesis of polymorphic MnO2 structures for electrochemical energy storage

Manganese dioxide (MnO2) with α-, β- and δ-type structures was controllably synthesized by hydrothermal treatment of an acidic solution of KMnO4 containing different concentrations of ions at 160 °C. The effects of metallic cations, H+ and anions on the structures and morphologies of MnO2 were investigated systematically. The experimental results indicated that cations played a significant part in the formation of MnO2 with different structures. When K+ ions were in competition with H+ ions in solution, different MnO2 structures were formed. α-MnO2 was formed when the amount of K+ was higher than the amount of H+, whereas a higher amount of H+ was favorable for the growth of β-MnO2 structures. When the concentration of K+ was much greater than that of H+, δ-MnO2 was obtained. Possible formation mechanisms are proposed based on a series of controlled experiments. The electrochemical properties of supercapacitors based on different types of MnO2 electrodes were investigated in detail. The specific capacitance measured for MnO2 strongly depended on the crystallographic structure and decreased in the order α-MnO2 > δ-MnO2 > β-MnO2 at a current density of 0.5 A g−1. A specific capacitance of 535 F g−1 was obtained for α-MnO2, but was only 155 F g−1 for β-MnO2. α-MnO2 was more suitable for use as the working electrode at high current densities. Both α- and δ-MnO2 had a poor cycling performance after 3000 cycles, whereas β-MnO2 showed good stability, maintaining a cycling efficiency of 80% after under the same conditions.
Non-linear alignment dynamics in suspensions of platelets under rotating magnetic fields

Under rotating magnetic fields, micron-sized platelets suspended in a fluid and decorated with magnetic nanoparticles are found to assume two orientational states. This behavior is very attractive for the development of unusual reinforcement architectures in synthetic composites. However, it is highly dependent on the frequency of the magnetic field and the rheological properties of the fluid. At low frequencies or fluid viscosities, the magnetized platelets continuously rotate in the fluid. At high frequencies and fluid viscosities, a non-linear response is observed in which the platelets align parallel to the plane of the rotating field. In this study we offer a theoretical description and experimental verification of this phenomenon, which can be used to build composites with fully aligned platelet reinforcement.
The chemistry of trioxodinitrates. Part 2. The effect of added nitrite on the stability of sodium trioxodinitrate in aqueous solution

In solutions of pH ⩽ 3.29 added nitrite catalyses the decomposition of trioxodinitric acid to nitrogen mono-oxide. At 25 °C and I= 0.25 mol dm–3, the rate law is Rate = 1.14 × 104[H+][HNO2][H2N2O3], the reaction proceeding by initial nitrosation and a subsequent free-radical reaction. As the temperature is decreased, the rate law changes over a narrow temperature range to one involving a dependence on [HNO2] of order ca. 1.6 and having buffer-dependent and -independent terms. Further decrease in temperature has no effect on the rate of reaction. At pH 4.9, trioxodinitrate is stabilised by added nitrite. This may be understood in terms of an equlllbrium between [HN2O3]– and the products of nitrogen–nitrogen bond fission, HNO and [NO2]–. It is suggested that [HN2O3]– undergoes fast tautomerisation to [ON–N(OH)O]– which undergoes heterolytic cleavage in a slow step. Evidence is also presented for a previously unreported non-reversible decomposition path of [HN2O3]–. At intermediate pH, added nitrite results first in stabilisation of trioxodinitrate, and then, at higher [NO2–], in increased instability. These results confirm that the catalytic role of nitrous acid in the NO-producing decomposition of trioxodinitrate is via reaction with H2N2O3 rather than with NOH or [NOH2]+.
Application of Electromagnetic Radiations and Superheated Steam for Enzyme Inactivation in Green Bell Pepper

The effect of electromagnetic radiation (microwave and infrared) based dry blanching and superheated steam enzyme inactivation on product quality of green bell pepper was evaluated and the performance was compared with that of water and steam blanching. Processing conditions (time and temperature) were standardized mainly on the basis of degree of inactivation of peroxidase enzyme. Superheated steam and water blanching required lesser duration (110 and 140 s, respectively) when compared to steam (180 s), microwave (230 s) and infrared (580 s) blanching. The retention of ascorbic acid (91.1%) and soluble protein (91.6%) was higher in microwave and superheated steam-blanched slices, respectively. Although texture of infrared blanched slices was firmer compared to unblanched as well as blanched by other methods, it had higher retention of β-carotene (131.2%) and chlorophyll (136.4%) compared to unblanched. PRACTICAL APPLICATIONS Blanching is one of the preprocessing steps before drying, freezing and canning of most of the vegetables. Conventional water and steam blanching has many drawbacks such as loss of water soluble nutrients and effluent generation. The electromagnetic radiation-based dry blanching methods employed in the present study can overcome these drawbacks and result in a continuous process. This study also explored that superheated steam blanching can be effectively used for enzyme inactivation which in turn requires lesser processing time besides minimizing the loss of nutrients. This research area has ample scope for further studies and the techniques have great potential to be used as an alternative to conventional blanching methods.
On the Mechanism of ITO Etching: The Specificity of Halogen Acids

Tin-doped indium oxide films, prepared by dc magnetron sputtering, have been investigated with respect to their etching behavior in a large number of acids. The etch rate in acids other than the halogen acids is extremely low. The films dissolve at a rate convenient for practical use in concentrated aqueous solutions of halogen acids. Experiments in HCl solutions diluted with solvents with a low dielectric constant show that the undissociated halogen acid is the active agent for the etching process. A mechanism is proposed to explain the observed results
Household energy use patterns and social organisation for optimal energy management in a multi‐user solar energy system

Multi‐user systems (MUS) for electrification of rural villages have specific advantages compared with individual systems (SHS). However, as MUS serve multiple consumers, shared energy use presents a challenging problem to the communities. Despite the increased performance of MUS over SHS, they still produce a limited amount of available energy, and users cannot consume as much electricity as they wish without considering the needs of the other users. This means that energy distribution among village residents has to be organised and energy consumption has to be controlled. There are different ways to achieve energy distribution. One possibility is to leave it to the users themselves to organise rational energy use according to their needs and daily routines. For the development of a self‐managed scheme, knowledge is required not only of the users' total energy consumption, but also of their individual energy use patterns. With knowledge of the community's energy consumption habits, rules for adequate energy use can be developed more accurately. The present study describes community energy management in a Cuban village using a central photovoltaic installation. Applying different methods, data were collected in order to identify individual energy use patterns and to investigate how villagers distribute energy and what rules of use are in effect. We wanted to find out whether their energy management leads to well‐adapted energy use patterns and reasonable system performance. The results show that the village residents have developed rules and agreements for coordination of their energy use that have led to good adaptation to the dynamics of energy production. Copyright © 2006 John Wiley & Sons, Ltd.
Composition-dependent dynamical structures of 1-propanol–water mixtures determined by dynamical dielectric properties

Using time domain reflectometry, we carried out dielectric relaxation measurements on 1-propanol–water mixtures for the entire concentration range in the frequency range 100 MHz–25 GHz at 20, 25, and 30 °C. We have calculated the excess partial molar activation free energy, enthalpy, and entropy for 1-propanol, ΔG1PAE, ΔH1PAE, and ΔS1PAE, and those for water, ΔGWE, ΔHWE, and ΔSWE from the relaxation times. In the region of X (molar fraction of 1-propanol) ⩾0.14, ΔH1PAE and ΔS1PAE take nearly zero. This means that 1-propanol molecules in the mixtures find themselves in not a very different environment from that in pure liquid. In the water-rich region, ΔH1PAE and ΔS1PAE exhibit two maxima at X∼0.03 and X∼0.06, corresponding roughly to 0.9 and 0.78 g/cm3 of water content, respectively. This fact, together with the results of the molecular dynamics studies of Sciortino et al. suggest the formation of two kinds of saturated hydration structures: the clathrate hydration shells with tetrahedral local arrangemen.
Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations

Simulation data are presented for a coarse-grained model of polycarbonate (BPA-PC), which allow for a detailed comparison of different ways to study the chain dynamics and predict the entanglement molecular weight. Most of the standard experimental quantities are determined for the very same set of systems and thus provide an opportunity for a detailed comparison of data far beyond typical experiments or simulations. By employing a suitably coarse-grained model, which still contains the essentials of the BPA-PC structure, simulation times compared to atomistic simulations could be extended by several orders of magnitude, reaching well into the characteristic experimental regime. We find that a recently developed topological entanglement analysis compares well with a direct determination of the modulus from simulations as with experiments on well-characterized samples. This confirms the extraordinarily small value of the entanglement molecular weight on Me between 1200 and 1400 corresponding to Ne close to 5.
Herbicide Assay Using an Imprinted Polymer-Based System Analogous to Competitive Fluoroimmunoassays

A fluorescent ligand displacement assay has been developed for the herbicide 2,4-dichlorophenoxyacetic acid based on a molecularly imprinted polymer. The format of the assay is analogous to competitive fluoroimmunoassay formats and uses a coumarin derivative as a nonrelated fluorescent probe. This avoids the use of radiolabels commonly employed in imprinted polymer-based assays and, thus, the handling of radioactive material. Specificity and sensitivity of the assay are on a par with a radioligand displacement assay using the same molecularly imprinted polymer and radiolabeled 2,4-dichlorophenoxyacetic acid. The assay can be used both in aqueous buffer and in organic solvents, the detection limit being about 100 nM.
Asymptotic analysis of a lubricated heavily loaded spinning and rolling ball in a parabolic raceway

In the paper, the previously developed asymptotic approach to solution of the steady isothermal problem of elastohydrodynamic lubrication (EHL) for heavily loaded point contacts is applied to a lubricated point contact with rolling and spinning. It is shown that the whole contact region can be subdivided into three subregions. The central region can be subdivided into the Hertzian region and two adjacent boundary layers — the inlet and exit zones. The main results of the paper are threefold: (i) it is shown that in the central parts of the inlet and exit zones, the mechanisms and the equations controlling the behaviour of the lubrication contact parameters in heavily loaded point and line EHL contacts are identical, (ii) asymptotically precise formulas for the central and exit lubrication film thickness for pre‐critical and over‐critical starved and fully flooded lubrication regimes are analytically derived, and (iii) the inlet and exit zone asymptotically valid equations are uniform across all steady heavily loaded line and point EHL contacts for lubricants with the same rheology. These asymptotically valid equations were analysed and numerically solved in previously published work based on the stable methods utilising the specific regularisation approach developed for lubricated line contacts. Cases of pre‐critical and over‐critical lubrication regimes are considered. The formulas for the lubrication film thickness for pre‐critical and over‐critical starved and fully flooded lubrication regimes allow for simple analysis of the film thickness as a function of spinning angular speed, angle of the entrained lubricant and other pertinent contact characteristics. Copyright © 2013 John Wiley & Sons, Ltd.
Pargyl­ine hydro­chloride, a mono­amine oxidase inhibitor: an orthorhombic form

In the crystal structure of the title compound, N-benzyl-N-methyl­prop-2-yn-1-aminium chloride, C11H14N+·Cl−, the asymmetric unit contains two independent enantiomeric cations with a pseudo-inversion center between them. In both mol­ecules, the protonation occurs at the N atom, and the side chains are extended in a direction roughly perpendicular to the benzene rings. The mol­ecules are arranged head-to-head and tail-to-tail, producing hydro­philic and hydro­phobic regions. In addition to the ordinary N—H⋯Cl hydrogen bonds, numerous weak non-standard hydrogen bonds of the type C—H⋯Cl also contribute to the crystal packing.
Separation of Tanshinone I, Tanshinone IIA, and Cryptotanshinone from Salvia miltiorrhiza Bunge by Normal Phase HPLC

Abstract A normal phase high performance liquid chromatographic method was established for the simultaneous determination of tanshinones in Salvia miltiorrhiza Bunge. Tanshinones, including cryptotanshinone, tanshinone I, and tanshinone IIA were successfully separated on a silica column using the mixture of n-hexane and dichloromethane (96/4, v/v) as mobile phase. The results of the quantitative experiments proved that methanol is the best solvent in the five common solvents. Linear equations revealed good linear relationship between the peak areas of tanshinones and their concentrations. The effect of the dipping time and ultrasonic time were measured, the trend lines dependent on the linear equations were drawn, and the ultrasonic condition was better than the dipping condition.
Resolution of (±)-3-methylmuconolactone and the absolute configurations of the naturally occurring 3- and 4-methylmuconolactones: X-ray crystal structures of (S)-1-phenylethylammonium salts and a bromodilactone

(%)-3-Methylmuconolactone (4c) has been resolved via the diastereoisomeric salts of (S)-(–)-1-phenylethylamine and the absolute configurations of fungal (4S)–(-)-3-methylmuconolactone (6) and bacterial (4S)-(+)-4-methylmuconolactone (9) have been determined by combined use of X-ray crystallographic analysis and chemical correlation.
Desupersaturation of RO Concentrates by Addition of Coagulant and Surfactant

One way for the reuse of reverse osmosis (RO) concentrates and thus increasing the water recovery is to recycle part of the brine concentrate to the feed, after precipitating the scaling salts such as CaSO4/ CaCO3 held in solution by antiscalants. However, antiscalants impart considerable stability to the supersaturated solution. In the present study, desupersaturation of RO CaSO4 concentrate in the presence of antiscalants was studied by addition of coagulant polyaluminum chloride (PACl) and surfactant sodium dodecyl sulfate (SDS). Simulated experiments for testing the changes in antiscalant concentration were also conducted. The results indicated that under certain conditions, the above methods were effective for desupersaturation of RO concentrate. After the removal precipitation reactions, the calculated supersaturation ratio of the test solution deceased to about 1.0, which demonstrated that the test solution reached thermodynamic equilibrium. With respect to the removal of scaling salt, it was found to follow the second order kinetics. The removal of scaling salt was always accompanied by the adsorption precipitation of antiscalants. The ecomonic analyses show the proposed methods were feasible.
Migration and Distribution of Crosslinking Reagents in Cellulosic Substrates Part I : A. Semiquantitative Approach for Studying Crosslinking Reagent Distributions in Cellulose

A positive method of staining crosslinked cellulosic substrates using Rhodamine B is described. The results of stainings with Rhodamine B are related to the overall distribution of the crosslinking reagent in the substrate, and a semiquantitative way of extracting a distribution parameter is suggested. Several experimentally induced distribu tions of the crosslinking reagent in cotton are interpreted with the aid of this parameter.