Miracle-dz/UniFAR-FTUs huggingface dataset:
Estimating the Removal of Anthropogenic Organic Chemicals from Raw Drinking Water by Coagulation Flocculation

A mathematical model was developed to estimate the efficacy of coagulation–flocculation treatment for removing neutral hydrophobic organic chemicals from raw drinking water. The model assumed that the only significant removal mechanism was the destabilization and settling of organic matter containing sorbed anthropogenic organic compounds. The model was validated with standard jar tests using compounds with a range of hydrophobicities (log Kow =1.89 to 5.48) , including contaminant candidate list chemicals, pesticides, pharmaceuticals, and endocrine disrupting chemicals. Final concentrations of test compounds after coagulation and flocculation were in good agreement with model estimations for synthetic waters composed of Aldrich (Milwaukee, WI) humic acid solutions. The final compound concentrations in coagulated natural waters from two drinking water reservoirs were about 80% lower than those estimated with the model. Overestimations of treated water concentrations by the model were attributed to an incr.
Magnetic order and phase transformation in Ni2MnGa

Abstract Magnetization, magnetic susceptibility, optical microscopy, X-ray diffraction and neutron diffraction measurements have been made on a quenched sample of Ni2MnGa. Room-temperature neutron diffraction patterns indicate a highly ordered Heusler alloy, L21 type, structure. The alloy is ferromagnetic with a Curie temperature of 376 K, and a magnetic moment of 4·17μB largely confined to the Mn sites, but probably with a small moment <07·3μB associated with the Ni sites. A martensitic phase transition to a complex tetragonal structure occurs on cooling below 202 K. Neutron diffraction oscillation photographs taken using the D12 facility at Institut Laue Langevin, Grenoble, and low-temperature powder neutron diffraction data enabled details of the low temperature crystallographic superlattice and magnetic structure to be determined. Reasons for the structural transformation are discussed.
Exchange‐correlation potentials

We describe our implementation of the Zhao, Morrison, and Parr method [Phys. Rev. A 50, 2138 (1994)] for the calculation of molecular exchange‐correlation potentials from high‐level ab initio densities. The use of conventional Gaussian basis sets demands careful consideration of the value of the Lagrange multiplier associated with the constraint that reproduces the input density. Although formally infinite, we demonstrate that a finite value should be used in finite basis set calculations. The potential has been determined for Ne, HF, N2, H2O, and N2(1.5re), and compared with popular analytic potentials. We have then examined how well the Zhao, Morrison, Parr potential can be represented using a computational neural network. Assuming vxc=vxc(ρ), we incorporate the neural network into a regular Kohn–Sham procedure [Phys. Rev. A 140, 1133 (1965)] with encouraging results. The extension of this method to include density derivatives is briefly outlined.
A Hybrid Scheme Based Upon Non-Dyadic Wavelets for the Solution of linear Sobolev Equations

The current work aims to introduce a hybrid technique based upon the θ −weighted differencing and non-dyadic wavelets for the solution of (2+1)-dimensional linear Sobolev Equations etc. In the scheme, time discretization is done by the θ −weighted finite differencing scheme and spatial discretization is done by Non-dyadic wavelets. The proposed scheme is tested on five different linear and nonlinear equations of above said types to establish the competency of the proposed scheme.
The Electrochemical Behavior of Alkali and Alkaline Earth Metals in Nonaqueous Battery Systems—The Solid Electrolyte Interphase Model

It is suggested that in practical nonaqueous battery systems the alkali and alkaline earth metals are always covered by a surface layer which is instantly formed by the reaction of the metal with the electrolyte. This layer, which acts as an interphase between the metal and the solution, has the properties of a solid electrolyte. The corrosion rate of the metal, the mechanism of the deposition‐dissolution process, the kinetic parameters, the quality of the metal deposit, and the half‐cell potential depend on the character of the solid electrolyte interphase (SEI).
Scanning attractive force microscope using photothermal vibration

An attractive force microscope using photothermal vibration is presented. A cantilever is vibrated by the optical absorption of a laser beam whose intensity modulation frequency is at resonance frequency, and the vibration is detected by an optical deflection method. The characteristics of the photothermal vibration and the attractive force gradient versus tip‐sample distance have been measured with a Ni foil cantilever. Topographic images of digital memory disks made from a polycarbonate and Mg–Al alloy were recorded.
Chemotactic Motility and Growth of Pseudomonas fluorescens Towards Glucose Concentration

Pseudomonas fluorescens is plant growth promoting rhizobacteria (PGPR) often inoculated on plants as natural biocontrol agent capable of protecting the plants from soil-borne pathogens. Chemotactic motility allows populations of P. fluorescens to rapidly search for nutrients and is an important factor determining their competitive success to colonize plant root. Therefore, we investigated various glucose concentrations from 0% to 1% (w/v) to enhance chemotactic motility and growth of this rhizobia. Chemotactic motility was evaluated using swim plate assay and bacterial growth was measured using UV-Vis Spectrophotometer in LB and M9 medium. Glucose with low concentration (0.05%) showed to have optimum response in P. fluorescens chemotactic motility with colony diameter 38.3 mm in LB medium and 12.8 mm in M9 medium. Highest growth of P. fluorescens was 7 -1 seen in control condition of LB medium reaching a peak at 0.0246 OD (~±1.44x10 CFU mL ) while growth in 600 7 -1 M9 medium supplemented with 1% glucose was just slightly lower with 0.0227 OD (~±1.32x10 CFU mL ). 600 Glucose in high concentration showed to repress chemotactic motility and first growth phase of P. fluorescens in LB medium due to catabolite repression.
Chiral nematic suspensions of cellulose crystallites; phase separation and magnetic field orientation

Abstract Suspensions of rod-like cellulose crystallites of axial ratio ≈ 20–40, prepared by acid hydrolysis of natural cellulose fibres with sulphuric acid, give stable ordered fluids that display well-formed textures and disclinations characteristic of chiral nematic liquid crystalline phases. The critical volume fraction for phase separation of salt-free suspensions is typically 0.03, with a relatively narrow biphasic region. Because of the negative diamagnetic susceptibility of cellulose, the ordered phase becomes oriented in a magnetic field with its chiral nematic axis parallel to the applied field.
Numerical Evaluation of Silicon-Thin Film Growth from SiHCl3-H2 Gas Mixture in a Horizontal Chemical Vapor Deposition Reactor.

An evaluation of silicon epitaxial thin film growth using the SiHCl3-H2 system in a horizontal chemical vapor deposition (CVD) reactor is discussed. The transport equations for gas velocity, temperature and concentration of chemical species are solved, taking account of the dependence of gas properties on temperature and composition. By comparing the measured and predicted growth rates under atmospheric pressure, the increase in growth rate with temperature and SiHCl3 concentration can be explained by assuming an Arrhenius-type expression for the chemical reaction of SiHCl3 and H2 on a substrate. The calculated growth rate of the Si film increases nonlinearly with SiHCl3 concentration because the flow, temperature, and concentration distributions in the reactor depend on the SiHCl3 concentration. Suppression of the growth rate due to thermal diffusion, which transports SiHCl3 gas away from the hot surface, is found to become significant as the SiHCl3 concentration in the reactor increases.
Effect of Filler Particle Size on the Properties of Model Nanocomposites

Molecular dynamics simulations have been used to examine the effect of the size of a spherical inclusion in generic model polymer nanocomposite systems. Results are presented concerning the effect of the increasing particle size on the thickness of the interphase, i.e., the perturbed zone of polymer surrounding the inclusion. The behavior of the mass density, molecular orientation, fraction of trans conformers, as well as dynamic properties are presented as a function of the distance from the nanoparticle surface. The effect of temperature on these distributions is also discussed. Long simulations have been carried out to determine the variation in the glass transition of the filled polymers as compared to the pure systems. It is established that, within errors, the interphase thickness is independent of the size of the nanoparticle for the range of particle sizes analyzed. This information is particularly important for the second stage of the project where it is used in continuum micromechanical calculat.
Drug - carrier interaction in solid dispersions prepared by co-grinding and melt-quenching

Dans le present article de revue, nous discutons les mecanismes de debut d'interaction entre un medicament et SiO 2 sous contraintes mecaniques, sur la base de changements dans les especes radicalaires, de formation de liaisons pontantes et de mise en ordre a courte distance. L'indomethacine (IM) a ete utilisee comme medicament representatif a cause de sa faible solubilite, et l'effet des interactions medicament-porteur sur la stabilite physique de l'IM amorphe a ete etudie. Nous montrons clairement que la stabilite de l'IM amorphe en presence de SiO 2 est plus grande pour les composites prepares par cobroyage que pour ceux obtenus par trempe de l'etat liquide. Le melange par cobroyage conduit a une interaction chimique specifique de l'IM avec SiO 2 . L'interaction chimique immobilise les molecules d'IM a l'interfaceravec le porteur, ce qui empeche la recristallisation. En utilisant un porteur binaire Mg(OH) 2 -SiO 2 , dans lequel une reaction mecanochimique rapide se produit, la stabilite de l'IM amorphe devient superieure a celle observee dans le melange avec SiO 2 seul. Les resultats d'une etude numerique sont en bon accord avec ceux de l'etude experimentale du melange broye indomethacine-silice.
High-Performance n-Type Organic Thin-Film Transistors Based on Solution-Processable Perfluoroalkyl-Substituted C60 Derivatives

We have demonstrated n-type organic thin-film transistors (OTFTs) based on solution-processable perfluoroalkyl-substituted C60 derivatives. C60PC12F25-based OTFTs exhibit high electron mobility of 0.25 cm2/(V s) and can operate in air. We found that introduction of a long-chain perfluoroalkyl group to C60 is effective for fabrication of stable and high performance n-type OTFTs.
Phytotoxicity and accumulation of mercury in tobacco subjected to different exposure routes

Experiments were conducted to study the absorption, phytotoxicity, and internal distribution of mercury (Hg) in tobacco plants (Nicotiana miersii) exposed to elemental mercury vapor (Hg[sup 0]) through the shoot or to ionic mercury (Hg[sup 2+]) through the root. Tobacco plants grown hydroponically were exposed to varying Hg[sup 0] treatment concentrations in a specially designed chamber system, examined for visible symptoms of toxicity, and analyzed for Hg content by cold vapor atomic absorption, 1 and 10 d following treatment. In a separate experiment, the roots of hydroponic tobacco plants were exposed to Hg[sup 2+] in the form of a mercury chloride solution and analyzed for growth changes and Hg content. Accumulation, toxicity response, and Hg distribution differed between the two exposure routes, even when internal Hg concentrations in the treated plants were similar. Plants exposed to Hg[sup 0] accumulated Hg in the shoots with no movement to roots. Visible signs of Hg[sup 0] stress were apparent at 1.0 mg/m[sup 3] exposure levels and greater. Root-exposed plants showed accumulation of Hg in the roots with movement to the shoots by day 10. Inhibition of root and shoot growth occurred at treatment levels of 1.0 [mu]g/ml and greater with very limited tissue damagemore » at higher treatment levels. « less
Glass Transition Behavior of PS Films on Grafted PS Substrates

We present experimental results for the glass transition behavior of polystyrene (PS) films on grafted PS layers of the same chemical identity as a function of film thickness. Our results suggest that the Tg of PS films on brush substrates decreases with decreasing film thickness. The thickness dependence of Tg was observed to be more pronounced for the films on the shorter brushes with the high grafting density. We propose a qualitative rationalization of the observations by invoking both interfacial energy considerations as well as by adapting the percolation model for the glass transition of polymer films.
“Predicting” Crystal Forms of Pharmaceuticals Using Hydrogen Bond Propensities: Two Test Cases

The Cambridge Structural Database incorporates an algorithm, based on data mining and statistical analysis of the structures in the database, for evaluating the “risk of polymorphism” in any compound. We have applied that algorithm to a number of pharmaceutically important compounds from the European Pharmacopoeia for which multiple crystal forms have not been reported. The survey suggested the possibility of polymorphism in at least two compounds, bufexamac and meglumine. The statistical analysis and the subsequent experimental search for polymorphism are reported here. While polymorphism was detected and characterized in both cases, the structural results were not necessarily compatible with the basis for the measure of the “risk of polymorphism”.
Furan ring formation in OH-initiated photooxidation of 1,3-butadiene and cis-1,3-pentadiene

Reactions of hydroxyl radicals with 1,3-butadiene and cis-1,3-pentadiene in the presence of oxygen were studied in the gas phase. Two OH radical sources were employed; photolysis of H2O2 at 254 nm and photolysis of methyl nitrite at 360 nm. In the reaction system for 1,3-butadiene, furan was detected besides acrylaldehyde and in the cis-1,3-pentadiene system, 2-methylfuran was detected besides acetaldehyde, acrylaldehyde, and crotonaldehyde by gas chromatographic analysis. Approximate yields of furan and 2-methylfuran were 5.3–6.7% and 6.7–8.4%, respectively, which were sensitive to the conditioning of the surface of reactor but insensitive to hydroxyl radical sources, the surface material of reaction vessel or the surface to volume ratio of reactors. The yields of aldehydes were also measured. Isotopic labeling experiment with 18O2 by use of mass spectrometry indicated that abstraction of vinyl–hydrogen from 1,3-butadiene and cis-1,3-pentadiene occurred about 3% of the time. Photooxidation of 2,5-dihydro.
Volatilization of Solid-Phase Polycyclic Aromatic Hydrocarbons from Model Mixtures and Lampblack-Contaminated Soils

This work summarizes the results from batch experiments investigating the vapor pressure of solid-phase polycyclic aromatic hydrocarbon (PAH) mixtures. Literature regarding the vapor-phase behavior of such systems is sparse because of the relative difficulty in measuring these low volatility compounds. Emerging thermal technologies for remediating soils impacted by such mixtures would greatly benefit from a better understanding of their vapor pressures. An environmentally relevant example of a multicomponent, solid-phase organic contaminant may be associated with lampblack, a sooty byproduct of the oil gasification process employed at former manufactured gas plants (MGPs). PAHs persist at high concentrations in an unspecified state on lampblack and are typically the contaminants of greatest regulatory concern at lampblack-impacted sites. In the first part of this study, three mass ratios for two binary PAH solid combinations were fabricated and studied to determine equilibrium PAH partial pressures. Binar.
Viscosity effect on the spreading of PDMS over different solid substrates

This work examines the effect of viscosity as well as the role played by the solid substrate on the spreading kinetics of Polydimethylsiloxanes (PDMS) droplets. In the set of experiments, spreading of PDMS liquids with various viscosities (100 cP, 500 cP, 1000 cP, 10,000 cP) was tested on three different solid substrates (glass, polymethylmethacrylate (PMMA) and polystyrene (PS)). For high viscosities (PDMS-1000 and PDMS-10,000), the spreading data are found to be nearly independent of the substrates considered. The experimental results are compared with capillary spreading models not based on any fitting parameter. Chebbi model (2000) is found to have a good agreement, extending beyond the lubrication theory range, with the spreading kinetics data on the three solids for 500 cP, 1000 cP and 10,000 cP viscosities. Overall, the model of Diez et al. (1994) presents larger deviations. In the 100 cP viscosity case, gravity effects come into play and systematic and increasing deviations with time are observed with both Chebbi and Diez et al. models as expected since gravity effects are omitted in both models.
Surface electronic structure of plasma-treated indium tin oxides

X-ray photoelectron spectroscopy (XPS) has been used to study the electronic structures of indium tin oxide (ITO) surfaces treated by O+, Ar+, and NHx+ plasmas. The XPS data show that there is a significant change in core level energies (In 3d5/2 O 1s, and Sn 3d5/2), in donor concentration (Sn4+), in valence band maximums (VBM), and in work functions on ITO surfaces being treated by O+ and NHx+ plasmas, compared with that of virgin and Ar+ plasma treated surfaces. Based on these experimental data, a surface band-bending theory is proposed. The theory explains that when Fermi energy of the plasma-treated surface is shifted towards the middle of the band gap: core levels will shift their energies to lower binding energies, VBM will bend upward, and work function will increase, as observed.
Simultaneous Detection of Copper, Lead and Zinc on Tin Film/Gold Nanoparticles/Gold Microelectrode by Square Wave Stripping Voltammetry

In this work, three heavy metals (Cu(II), Pb(II) and Zn(II)) in wide potential window were simultaneously detected on tin film/gold nanoparticles/gold microelectrode (Sn/GNPs/gold microelectrode) by the method of square wave stripping voltammetry. The Sn/GNPs/gold microelectrode was fabricated by in situ plating of a Sn film on a gold nanoparticles (GNPs) modified gold microelectrode. The influence of hydrogen overflow on stripping of Zn(II) on the gold microelectrode was reduced by modification of GNPs, which made the stripping potential of target metals shift positively. The interference of sulfhydryl groups was reduced and the selectivity of the microelectrode was improved due to the addition of Sn in the detection solution. After accumulation at −1.4 V for 300 s in acetate buffer solution (0.1 mol L−1, pH 4.5), the Sn/GNPs/gold microelectrode revealed a good linear behavior in the examined concentration ranges from 5 to 500 µg L−1 for Cu(II) and Pb(II), and from 10 to 500 µg L−1 for Zn(II), with a limit of detection of 2 µg L−1 for Cu(II), 3 µg L−1 for Pb(II) and 5 µg L−1 for Zn(II) (S/N=3). When compared with a Sb/GNPs/gold microelectrode and a Bi/GNPs/gold microelectrode, the Sn/GNPs/gold microelectrode showed the best stripping performance to Cu(II), Pb(II) and Zn(II). As a new type of environment-friendly electrode, the Sn/GNPs/gold microelectrode has potential applications for detection of heavy metals.
Synchrotron X‐Ray Charge‐Density Study of Coordination Polymer [Mn(HCOO)2(H2O)2]∞

Three high-quality single-crystal X-ray diffraction data sets have been measured under very different conditions on a structurally simple, but magnetically complex, coordination polymer, [Mn(HCOO)(2)(H(2)O)(2)](infinity) (1). The first data set is a conventional 100(2) K Mo(Kalpha) data set, the second is a very high resolution 100(2) K data set measured on a second-generation synchrotron source, while the third data set was measured with a tiny crystal on a high brilliance third-generation synchrotron source at 16(2) K. Furthermore, the magnetic susceptibility (chi) and the heat capacity (C(p)) have been measured from 2 to 300 K on pressed powder. The charge density of 1 was determined from multipole modeling of the experimental structure factors, and overall there is good agreement between the densities obtained separately from the three data sets. When considering the fine density features, the two 100 K data sets agree well with each other, but show small differences to the 16 K data set. Comparison with ab initio theory suggests that the 16 K APS data set provides the most accurate density. Topological analysis of the metal-ligand bonding, experimental 3d orbital populations on the Mn atoms, and Bader atomic charges indicate quite ionic, high-spin metal atoms. This picture is supported by the effective moment estimated from the magnetization measurements (5.840(2) mu(B)), but it is at variance with earlier spin density measurements from polarized neutron diffraction. The magnetic ordering originates from superexchange involving covalent interactions with the ligands, and non-ionic effects are observed in the static deformation density maps as well as in plots of the valence shell charge concentrations. Overall, the present study provides a benchmark charge density that can be used in comparison with future metal formate dihydrate charge densities.
Activated-carbon-supported K–Co–Mo catalysts for synthesis of higher alcohols from syngas

A series of activated-carbon-supported K–Co–Mo catalysts (K–Co–Mo/AC) were prepared by using a sol–gel method combined with incipient wetness impregnation. The catalyst structure was characterized by X-ray diffraction (XRD), N2 adsorption–desorption, X-ray absorption fine structure spectroscopy and X-ray photoelectron spectroscopy, and their catalytic performance toward synthesis of higher alcohols from syngas was investigated. The large surface area and pore volume of the support facilitated the distribution of metal particles and high dispersion of metals. At low Mo loading, the Mo atoms on the activated carbon surface were mainly tetrahedrally coordinated Mo6+ species. With an increase in the Mo loading, the coordination environment of the surface Mo atoms gradually transformed from tetrahedrally coordinated Mo6+ to octahedrally coordinated Mo4+, indicating that an increase in the Mo loading promoted the reduction of Mo6+ species to Mo4+ species. After reduction, it was observed that a type of a lower state Moδ+ (1 < δ < 4) species was present on the surface, which is suggested to be responsible for alcohol synthesis. Compared to the unsupported catalyst, K–Co–Mo/AC exhibited a significantly higher activity for alcohol formation. In particular, the C2+ alcohol content increased significantly. This can be attributed to the fact that the supported catalysts have a high active surface area, and the mesoporous structure is suggested to prolong the residence time of intermediates to form alcohols in the pores to some extent, thus promoting the formation of higher alcohols. Under the conditions of a Mo/AC weight ratio of 40% and a reduction temperature of 798 K, the K–Co–Mo/AC catalyst exhibited the highest activity for alcohol formation, which may be attributed to the high content of Moδ+ (1 < δ < 4) species on the surface.
Saline Agriculture. Salt-tolerant Plants for Developing Countries

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