Miracle-dz/UniFAR-FTUs huggingface dataset:
Trihalomethanes formation in water treatment plants and distribution lines: a monitoring and modeling scheme

Monitoring and modeling of the concentrations of trihalomethanes (THMs) within four water treatment plants (WTPs) and distribution lines in Fayoum City, Egypt, were studied. Sampling sites for raw and treated waters were determined by global positioning system and the Arc geographic information system software was used for mapping. THMs were monitored using 25 sampling points located at the plant exit and through the distribution lines up to the plant extremity. Results indicated that the THMs concentration varied significantly but it was very rarely higher than the allowed maximum contaminant level of 100 μg L−1. However, at the dead zones in the distribution lines, the THMs increased by about 160% compared to in-plant level. Furthermore, the level of THMs in hot months was about 1.3 times higher than in cold ones. The influence of some independent variables such as temperature, pH, ammonia concentration, total organic carbon and color were investigated by Pearson model to find their correlation with the rate of THMs formation in WTPs. The resulted R values ranged from 0.81 to 0.98. Successful application of the model to a selected region on the distribution lines has resulted in a correlation coefficient of 0.98.
Synthesis, Characterization, and DNA Interaction Studies of Dysprosium(III) with Methylene Blue

The interaction between methylene blue–Dy(III) complex and herring sperm DNA was investigated in physiological buffer (pH 7.40). The binding ratios and the apparent molar absorptivity of ϵ MB-Dy-DNA were determined by the molar ratio method. The thermodynamic parameters were calculated by a double-reciprocal equation at different temperatures, and showed that the interaction of methylene blue–Dy(III) complex with DNA was driven mainly by Δr S Θ m. By combination analysis of the Scatchard method, viscosity measurements, ferrocyanide quenching experiments, and circular dichroism spectroscopy, the methylene blue–Dy(III) complex can bind to DNA, and the major binding mode is electrostatic and partial intercalation binding.
Operación del pivote central evaluando la dinámica de humedad en el suelo con TRD

This work presents the study of the operation of the central pivot irrigation system for the cultivation of corn over the typical Red Ferralitic soil by analyzing the precipitations and the volumetric content of soil moisture obtained with the Digital Rain Gauge Portable TPJ-32 and the use of a portable TDR probe that applies the technique of Time Domain Reflectometry. The volumetric soil moisture content readings were taken at 192 points uniformly distributed in each test at different depths of 20 cm, 30 cm, and 40 cm. The results obtained show that the use of the TDR probe is a fast and efficient method that allowed to evaluate the behavior of the volumetric content of soil moisture between the upper limit and lower limit of the reserve easily usable for the crop. A 15% increase in crop yields was achieved by adjusting the irrigation interval of four and five days and a reduction of the volume of water to be applied in 31.13% and of the electric energy consumed for irrigation in 25%.
Crystal structure of acireductone dioxygenase (ARD) from Mus musculus at 2.06 Å resolution

Qingping Xu, Robert Schwarzenbacher, S. Sri Krishna, Daniel McMullan, Sanjay Agarwalla, Kevin Quijano, Polat Abdubek, Eileen Ambing, Herbert Axelrod, Tanya Biorac, Jaume M. Canaves, Hsiu-Ju Chiu, Marc-André Elsliger, Carina Grittini, Slawomir K. Grzechnik, Michael DiDonato, Joanna Hale, Eric Hampton, Gye Won Han, Justin Haugen, MichaelHornsby, Lukasz Jaroszewski, Heath E. Klock, Mark W. Knuth, Eric Koesema, Andreas Kreusch, Peter Kuhn, Mitchell D. Miller, Kin Moy, Edward Nigoghossian, Jessica Paulsen, Ron Reyes, Chris Rife, Glen Spraggon, Raymond C. Stevens, Henry van den Bedem, Jeff Velasquez, Aprilfawn White, Guenter Wolf, Keith O. Hodgson, John Wooley, Ashley M. Deacon, Adam Godzik, Scott A. Lesley, and Ian A. Wilson* The Joint Center for Structural Genomics Stanford Synchrotron Radiation Laboratory, Stanford University, Menlo Park, California The University of California San Diego, La Jolla, California The Genomics Institute of the Novartis Research Foundation, San Diego, California The Scripps Research Institute, La Jolla, California
Theoretical investigation of molecular interactions in dioxane and water using hydrogen bonding model and density functional method

The molecular interactions between water and dioxane are studied using hydrogen bonding model and density functional method. The average number of hydrogen bonds obtained using hydrogen bonding model is maximum at 0.83 mole fraction of water in dioxane. This concentration corresponds to five water molecules and a dioxane molecule in a complex [Mashimo et al., J Chem Phys 1992, 96, 6358; Kanse et al., J Ind Chem Soc 2007, 83, 168]. The values of dielectric constant for the mixture obtained by hydrogen bonding model are in excellent agreement with the experimental values. Density functional theory calculations show that the most stable conformer of dioxane–5H2O hydrogen bonded complex has six short hydrogen bonds. Number of hydrogen bonds from density functional calculations and hydrogen bonding model are in excellent agreement at 0.83 mole fraction of water. In this hydrogen bonded complex five water molecules bridging the two oxygen atoms of dioxane molecule and thus is a cyclic structure, which is also in agreement with the experiment. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
'Size-effect'-like distortions in quasicrystalline structures

Abstract We show in this paper that by applying size-effect distortions to a perfect Penrose tiling, on the basis that rhomb-edges which connect different types of vertices assume different lengths, we can obtain a diffraction pattern which shows remarkable similarity to the zero-level (h5=0) section observed in decagonal Al71Co13Ni16. In particular a central clearly delineated decagon is observed, on the inside of which there is reduced intensity, and on the outside of which there is enhanced intensity. Such a transfer of intensity is characteristic of size-effect distortions in crystals but for these systems it is necessary to have disorder involving (at least) two types of atoms. In the present case the effect is observed with all vertices occupied by a single scatterer and the system remains topologically equivalent to the Penrose pattern with long range quasicrystallinity.
Formation of uniform and monodisperse zincite crystals in the presence of soluble starch

A novel procedure for the formation of uniform, monodisperse, and single-phase zincite particles using soluble starch as crystallization additive is reported. At low starch concentrations, roughly spherical particles with a bimodal size distribution form. At high starch concentrations, the precipitate only contains large, approximately spherical particles with a monomodal and narrow size distribution. A simple precipitation–aggregation mechanism is postulated for particle formation.
Rapeseed Oil Transesterification Catalyzed by Sodium Phosphates

This paper examines the activity as a catalyst of sodium phosphate compounds to produce methyl esters of rapeseed oil. The research shows that the transesterification of rapeseed oil by methyl alcohol could be efficiently catalyzed by both anhydrous and hydrated trisodium phosphate, while polytrisodium phosphate has only a negligible catalytic activity. Trisodium phosphate catalysts are less active than sodium hydroxide due to the lower ability to form sodium methoxide. However, these catalysts can lead to decreasing the number of technological stages and the amount of unwanted waste products. The experimental data are interpreted by using a kinetic model showing that a first-order reaction with respect to glycerides concentration is adequate to describe the reaction. This paper also indicates that under the selected experimental conditions, the chemical reaction is the main factor affecting the rate-determining step.
Errata: The Freezing Points, Melting Points, and Solid Solubility Limits of the Alloys of Silver and Copper with the Elements of the B Sub-Groups

It is well known that both copper and silver, when alloyed with many other elements, are able to form primary solid solutions of the substitutional type, in which the solute atoms replace those of the solvent upon its lattice so that the crystal structure of the parent metal is retained. The solubility limits of many of these solid solutions have been determined experimentally, but little progress has previously been made in discovering general principles or a quantitative theory. In the present paper we confine our attention to the alloys of copper and silver with the elements of the B subgroups, including those of the two first short periods.
Properties of Benzene Confined between Two Au(111) Surfaces Using a Combined Density Functional Theory and Classical Molecular Dynamics Approach

The study of the effect of confinement on the structural and dynamical properties of fluids is an intense research field. Here we present results about benzene confined between gold Au(111) surfaces, from a hierarchical dualscale simulation methodology. The adsorption energies and structures of a single benzene molecule on the Au(111) surface were calculated using density functional theory with van der Waals forces. The results were used to develop an accurate classical all-atom force field for the interaction between benzene and the Au(111) surface, capable of predicting various adsorption sites and molecule orientations. Molecular dynamics simulations were used to study benzene films, of various thicknesses, between two parallel gold surfaces. Density, conformations, and dynamics of confined benzene are studied and compared to bulk properties.
HPTLC Method for Determination of Colchicine in a Pharmaceutical Formulation

An HPTLC method, using an internal standard, for analysis of colchicine in a pharmaceutical formulation, has been established and validated. The analyte and internal standard were separated on aluminum plates precoated with silica gel 60 F254; the mobile phase was ethyl acetate—acetonitrile-water-formic acid 8.0:1.0:0.5:0.5 (v/v). Quantification was by densitometric scanning at 358 nm. Response was a linear function of colchicine concentration in the range 5 to 35 μg mL−1. The limits of detection and quantification for colchicine were 1 and 5 μg mL−1, respectively. Average recovery of colchicine was 100.48%, which showed the method was free from interference from excipients present in the formulation. The established method enabled accurate, precise, and rapid analysis of colchicine in the pharmaceutical formulation.
Structure of a complex of platinum(II) with 2-(2-chloro-5-nitrostyryl)benzothiazole

Tetraethylammonium tribromo[2-(2-chloroseveral derivatives of the styrylbenzothiazoles (Cox, 5-nitrostyryl)benzothiazole]platinate(II), [(C2Hs)4N][PtBra(C 15H9C1N2028)], M r = 881.8, monoclinic, P2,/c, a=9 . 454(4) , b=20.137(10), c = 15.071 (7)A, f l=99.25 (3) ° , V= 2831.9 A 3, Dx= 2.07 Mg m -3, Z = 4, 2(Mo Ka) = 0.71073 A, /~(Mo Ks) = 9.39 mm -~, F(000) = 1680, T = 169 K, final R = 0.050 for 2286 observed reflections. The [PtBra(nsb)]unit has square-planar geometry about the Pt, with the nsb coordinated to the Pt through the N of the thiazole ring. The ligand is non-planar, with a dihedral angle of 60.1 (4) ° between the benzothiazole and the nitrobenzene rings. Introduction. Platinum(II) complexes with imidazole, thiazole and other N-donor heterocyclic ligands have been studied for their potential antitumor properties (Dehand & Jordanov, 1975, 1976; Van Kralingen & Reedijk, 1978; Van Kralingen, Reedijk & De Ridder, 1979). Some Schiff bases derived from thiazoles and benzothiazoles (Dash, Patra & Praharaj, 1980) and 0108-2701/87/071258-04501.50 Jackson, Vargas, Baez, Colon, Gonzalez & de Leon, 1982) have also shown biological activity. The complex [PtBr3(nsb)]where nsb is 2-(2-chloro-5-nitrostyryl)benzothiazole, is of particular interest because of the possible synergism between the nsb ligand, shown below, and the metal ion.
Enhanced flux pinning in MOCVD-YBCO films through Zr additions: systematic feasibility studies

Systematic effects of Zr additions on the structural and flux pinning properties of YBa2Cu3O7−δ (YBCO) films deposited by metal–organic chemical vapor deposition (MOCVD) have been investigated. Detailed characterization, conducted by coordinated transport, x-ray diffraction, scanning and transmission electron microscopy analyses, and imaging Raman microscopy have revealed trends in the resulting property/performance correlations of these films with respect to varying mole percentages (mol%) of added Zr. For compositions ≤7.5 mol%, Zr additions lead to improved in-field critical current density, as well as extra correlated pinning along the c-axis direction of the YBCO films via the formation of columnar, self-assembled stacks of BaZrO3 nanodots.
Ethnic Profi ling and Discrimination against Roma in Italy: New Developments in a Deep-Rooted Tradition

AS MORE AND MORE people throughout Europe become aware of the recent measures passed by the Italian government against Romani people, questions seem to be bouncing back and forth between European Parliament members, Romani and non-Romani NGOs and more generally the democratic world: Why has Italy become so hostile to Roma? 2 Is this open question causing many non-Romani observers and Roma themselves to define this situation as one of apartheid? The questions imply that this is something new and that it has to do with the realisation that the new government has gone very far to the right and is creating policies dangerously close to racist – if not thoroughly so – in dealing with what Italy is repeatedly referred to as “the Roma problem”.
Transforming Growth Factor-Beta 1 (TGF-β1) Promotes IL-2 mRNA Expression Through the Up-regulation of NF-κB, AP-1 and NF-AT in EL4 Cells

Transforming growth factor beta1 (TGF-beta1) has been previously shown to modulate interleukin 2 (IL-2) secretion by activated T-cells. In the present studies, we determined that TGF-beta1 induced IL-2 mRNA expression in the murine T-cell line EL4, in the absence of other stimuli. IL-2 mRNA expression was significantly induced by TGF-beta1 (0.1-1 ng/ml) over a relatively narrow concentration range, which led to the induction of IL-2 secretion. Under identical condition, we examined the effect of TGF-beta1 on the activity of nuclear factor AT (NF-AT), nuclear factor kappaB (NF-kappaB), activator protein-1 (AP-1) and octamer, all of which contribute to the regulation of IL-2 gene expression. Electrophoretic mobility shift assays showed that TGF-beta1 markedly increased NF-AT, NF-kappaB and AP-1 binding to their respective cognate DNA binding sites, whereas octamer binding remained constant, as compared with untreated cells. Employing a reporter gene expression system with p(NF-kappaB)3-CAT, p(NF-AT)3-CAT and p(AP-1)3-CAT, TGF-beta1 treatment of transfected EL4 cells induced a dose-related increase in chloramphenicol acetyltransferase activity that correlated well with the DNA binding profile found in the electrophoretic mobility shift assay studies. These results show that TGF-beta1, in the absence of any additional stimuli, up-regulates the activity of key transcription factors involved in IL-2 gene expression, including NF-AT, NF-kappaB and AP-1, to help promote IL-2 mRNA expression by EL4 cells.
DNQ–novolac photoresists revisited: 1H and 13C NMR evidence for a novel photoreaction mechanism

Photoactive compounds, such as diazonaphthoquinone (DNQ) esters, blended with novolac resins, solvents and certain additives, serve as photoresists. These are used for printing of electronic circuits at the micron or sub‐micron level. Patterns are generated based on changes in the physical and chemical properties of the exposed and unexposed photoresist surfaces (printed circuit boards). The huge polarity change between the exposed and unexposed photoresists is exploited in the technique of microlithography. It is believed that the large polarity difference is due to acid formation in the exposed photoresist by a photochemical reaction of DNQ on exposure to light. However, it has also been suggested that in the unexposed part of a photoresist, the novolac resin undergoes an azo coupling reaction with DNQ, leading to an increase in the molecular weight of the resin, rendering it more insoluble in base. The protons in the para positions of the m‐cresol units incorporated in the novolac resin are believed to take part in this azo coupling reaction with DNQ. In this paper, we propose a novel mechanism of action of positive photoresists in the unexposed part of photoresists for dissolution inhibition using molecular modelling, 1H NMR, 13C NMR and DEPT‐135 NMR spectroscopic techniques. Our results enable us to propose that the diazo group of DNQ attacks the methylene bridges rather than the aromatic moiety of the resin. This mechanism explains the pattern formation observed using even p‐cresol‐based resins, where no free para positions are present in the aromatic ring. Copyright © 2003 John Wiley & Sons, Ltd.
Determination of carboxylic acids and phenols in water by extractive alkylation using pentafluorobenzylation, glass capillary GC and electron capture detection

A method is presented for the simultaneous determination of a wide range of carboxylic acids and phenols in water. Extractive alkylation is used with the tetrabutylammonium ion as counter ion and pentafluorobenzylbromide as alkylating agent. Extracts are analyzed by glass capillary gas chromatography and electron capture detection. Using one ml of water sample, the detection limit lies in the range of 1–10 μg/l. Application has been made to the analysis of steam condensate and domestic sewage effluent.
Three-Dimensional Microscale Numerical Simulation of Smoldering Process in Heterogeneous Porous Media

Smoldering in porous media is a very complex situation that happens in situations where a reactive part of the porous material is oxidized using heat content without flaming. A three-dimensional numerical tool for the simulation of smoldering in fixed beds of solid fuels is presented in this paper. The description is based on the microscale equations, in a detailed discretized image of the porous medium. A set of 3D simulations demonstrates the ability of the model to handle a variety of situations, and to provide detailed local information. The cases treated here are clearly orientated to standard experimental cases.
Synthesis of zinc aluminate (ZnAl2O4) spinel and its application as photocatalyst

ZnAl2O4 spinel was synthesized by co-precipitation using ammonia as precipitating agent, followed by thermal treatment at 750 oC. The structural properties of particles were investigated by X-ray diffraction (XRD), atomic force microscopy (AFM), differential thermal analysis (DTA), and N2 adsorption/desorption isotherms (BET) techniques. The photocatalytic activity was evaluated in the degradation of organic pollutant in aqueous solution under sunlight. The results showed that the ZnAl2O4 particles exhibited a mesoporous structure, and a promising photocatalytic activity for the degradation of pollutant molecules.
Bond-selective dissociation of alkanethiol based self-assembled monolayers adsorbed on gold substrates, using low-energy electron beams

We have conducted a study of electron-stimulated reactions in butanethiol, octanethiol, dodecanethiol, and hexadecanethiol monolayers adsorbed onto Au/mica substrates, using in situ infrared spectroscopy to quantify the processes; the electron dose dependence of the depletion of various C–H stretching modes has permitted the determination of the first dissociation cross sections for electron stimulated reactions in self-assembled organic monolayers. Electron-induced dehydrogenation of alkanethiol/Au/mica films in the 0–15 eV regime is shown to proceed principally via dissociative electron attachment, thus confirming previous work that directly measured H2 desorption yields during irradiation. The dissociation probabilities exhibit a well-resolved maximum at 10 eV, with a full-width at half-maximum of ∼4 eV. Unlike previous studies, our spectroscopic investigation shows that the dehydrogenation is not uniformly distributed throughout the organic film, but is strongly localized near the methyl terminations .
Konjac Bio-Molecules Assisted, Rod-Spherical shaped Lead Nano Powder Synthesized by Electrolytic Process and Its Characterization Studies

Synthesis and structural characterization of Pb nanoparticles by electrolysis using a bioactive compound - konjac aqueous extract is the main aim of this study. This method is a unique, novel, low cost and double-step procedure with good reproducibility and has not been used for nanoparticles preparation so far. Konjac extract has been added to prevent the oxidation of Pb nanoparticles. Also the synthesized nanoparticles have been dried in open air to observe their stability. Various types of characterization tools like XRD, SEM, Particle Size Analyzer, TEM-EDS, DSC, AAS and FT-IR have been utilized to study characters of the end product. Anti-bacterial Studies has also been done. After completion of synthesis process that we have made an attempt to change the shape of the synthesized nanoparticles by the influence of sunbeams and to find the effects of the sunlight on nanomaterials.
Catalytic Wet Air Oxidation of Phenolic Compounds and Mixtures over Activated Carbon: Conversion, Mineralization, and Catalyst Stability

Catalytic wet air oxidation (CWAO) of phenolic compounds over three activated carbons (ACs) has been investigated in a semibatch autoclave to better understand the influence of AC properties on the efficiency and stability of CWAO. Phenol, 4-nitrophenol, 4-chlorophenol, and 4-hydroxybenzoic acid, as well as synthetic mixtures comprising two to four of the aforementioned molecules, have been chosen as model pollutants to evaluate synergy or competition effects. To this end, the amount of pollutant(s) (re)adsorbed on AC during a preliminary adsorption step, the pollutant conversion, and the mineralization yield obtained during CWAO as well as the AC stability upon recycling are compared for each case.
Application of Quality by Design for the Optimization of an HPLC Method to Determine Ezetimibe in a Supersaturable Self-Nanoemulsifying Formulation

This paper describes the optimization of an isocratic stability indicating HPLC method for Ezetimibe (EZM). A five factor, three-level Box-Behnken experimental design optimized the method. The responses were (1) retention time, (2) tailing factor, and (3) theoretical plates. The quadratic effect of percentage (v/v) acetonitrile was the most significant (p < 0.001) factor to affect retention time and tailing factor, while interactions between percentage (v/v) acetonitrile and buffer pH had the most significant (p < 0.05) effect upon theoretical plates. The developed models for each response found to be well predictive bearing an acceptable adjusted correlation coefficient (0.9752 for retention time, 0.8557 for tailing factor, and 0.8336 for theoretical plates). The models were found to be significant (p < 0.001) having a high F value for each response (89.63 for retention time, 14.34 for tailing factor, and 12.27 for theoretical plates). The global desirability found to be 0.93 for the optimum chromatographic condition that achieved at a temperature of 35 ± 2°C using acetonitrile–potassium dihydrogen phosphate (pH 3.5; 20 mM) (45:55, v/v). The flow rate and injection volume kept at 0.8 mL min−1 and 20 µL, respectively. The optimized chromatographic method subsequently applied to quantify EZM from a novel supersaturable self-nanoemulsifying formulation.