Miracle-dz/UniFAR-FTUs huggingface dataset:
Dynamic contact angles at low velocities

Abstract Dynamic contact angles of octane, dodecane, and hexadecane on mica dip-coated with a fluorocarbon polymer were investigated at low velocities. The high precision capillary rise technique was employed to record both advancing and receding angles on dry, prewetted, and soaked surfaces. Repeated measurements on the same sample revealed that, although chemically stable, the polymer surface is affected by its contact with the liquid. Therefore, care should be taken when studying the wetting kinetics in such systems because dynamic contact angles depend not only on the contact line velocity but also on the time of the solid-liquid contact and on the local degree of solid surface modification. On well defined (dry or soaked-to-saturation) surfaces neither the advancing nor the receding dynamic contact angles exhibit a velocity dependence up to 0.015 cm/s. On the soaked surface, where the receding angles are meaningful, these velocity independent values are different for the advancing and receding mode. The observed initial plateaux of the dynamic contact angle-velocity dependences could be simulated by the scatter of the experimental data. For particular groups or systems the theoretical predictions give realistic estimates of the velocity at which these "quasi-plateaus" should end, but neither the hydrodynamic nor the molecular-kinetic approach describes satisfactorily all literature data on velocity independent dynamic contact angles.
Electron paramagnetic resonance studies of cobalt and rare-earth impurity ions in YAlO3

The results of X-band electron paramagnetic resonance (EPR) measurements of Co2+ ions in YAlO3 (YAP) crystals in the temperature range 1.8–40 K are presented. The temperature and angular dependences of EPR spectra have been analysed using a triclinic spin Hamiltonian (SH) consisting of the electronic Zeeman and hyperfine terms. Two distinct positions α and β are identified for Co2+ complexes and ascribed to the substitutional Co2+ ions at the Al3+ and Y3+ sites, respectively. The values of the SH parameters are obtained by least squares fitting the α- and β-type Co2+ spectra yielding the principal (orthorhombic-like) values of the tensors g and A as well as the orientation of their principal axes. The additionally observed EPR spectra of the unintentional impurities Nd3+ and Er3+ in YAP crystals are also analysed.
Gas hydrates, a new class of impurities in high purity gases and gas – vapour mixtures

The conditions of formation and structural features of gas hydrates are considered. The existing physicochemical models of formation of gas hydrates are analysed and an algorithm for calculating the parameters which influence the efficiency of gas purification is proposed. Theoretical values of dissociation pressure and water vapour pressure over the surface of mixed hydrated in mixtures of volatile inorganic hydrides are given as well as the distribution coefficients of the components between phases in the process of their formation. It is shown that the appearance of impurities in the form of gas hydrates in hydrides can markedly affect the efficiency of their refinement. The bibliography includes 43 references.
Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study

The performance of 12 DFT functionals in describing the equilibrium structure and the relative stability of three Al2SiO5 orthosilicates (kyanite, andalusite and sillimanite) and four Al2O3 · nH2O hydroxides (diaspore, boehmite, gibbsite, and bayerite, with the last three systems being H-bonded layered structures, HBLs) is assessed. Calculations were performed with the periodic ab initio CRYSTAL code by using all electron Gaussian-type basis sets. The exchange-correlation functionals tested are: Two LDA functionals (SVWN and PWLSD), five semilocal GGA functionals, both the standard ones tailored for molecules (PW and PBE) and the newly functionals devised for solids (PBEsol, SOGGA, and WC), and five hybrid functionals (B1WC, WC1LYP, B3LYP, B3PW, and PBE0). We find that recent GGA functionals for solids give similar results that are in between LDA and standard GGA functionals. They reproduce quite well the structure of Al2SiO5 polymorphs but fail for the H-bonded layered Al hydroxides. The inclusion of HF exchange in the hybrid functionals leads to very good predicted structures for both systems. In particular, the structural parameters related to H atoms (OH and H···O distances, the lattice parameter along which the layers are stacked in HBLs) are remarkably improved with respect to the LDA and GGA functionals. Among the studied polymorphs, the correct order of stability is obtained with LDA and GGA functionals for solids, even if they overstabilize denser phases. Standard GGA and hybrids reduce the range of stability but they are often unsatisfactory in reproducing the correct order of stability. This is particularly relevant for the B3LYP functionals. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Photoelectrochemical Properties of J Aggregates of Benzothiazole Merocyanine Dyes on a Nanostructured TiO2 Film

We studied the photoelectrochemical properties of nanoporous TiO2 electrodes sensitized by a series of benzothiazole merocyanine dyes, 3-carboxyalkyl-5-[2-(3-alkyl-2-benzothiazolinyldene) ethylidene]-2-thioxo-4-thiazolidinone, having a different alkyl chain length. Broadening of absorption spectra and a large red shift of the absorption threshold up to 680 nm were observed by adsorbing dyes on a porous TiO2 electrode, suggesting the formation of various kinds of J aggregates of the dye on the TiO2 surface. The dye was fixed by a chelate-like linkage of the carboxylate anchoring group on the TiO2 surface, rather than by an ester linkage. The solar light-to-power conversion efficiency (ηsun) and the incident photon-to-current conversion efficiency (IPCE) increased with increasing the length of alkyl chain attached to the benzothiazole ring. The maximum ηsun value was 4.5%, which is the second highest value among organic dye systems reported so far (AM-1.5, 100 mW/cm2). The J aggregates of the dyes having lo.
Prediction of Bubble Point Pressure From Composition of Black Oils Using Artificial Neural Network

In the present study, an artificial neural network (ANN) constitutive model was developed to predict bubble point pressure for the case of Canadian data. The accuracy of prediction of bubble point pressure was compared using two sets of inputs to the model. One was based on composition of the oil and the other based on easily available parameters such as solution gas-oil ratio, reservoir temperature, oil gravity, and gas relative density. The performance of bubble point pressure prediction with ANN was compared with that of equation of state (EOS) and other available empirical correlations. It was found that ANN models can produce a more accurate prediction of bubble point pressure than the existing empirical correlations and EOS calculations.
Kinetic Studies of Competitive Heavy Metal Adsorption by Sphagnum Moss Peat

Much of the work on the adsorption of metals by low-cost, natural biosorbents has focussed on the uptake of single metals. In practice, wastewaters are polluted with multiple metals. In addition, the kinetics of adsorption, which are important in the design of treatment systems, have largely been neglected. This paper describes the results of an examination into the adsorption by peat of copper and nickel from both mono and bi-solute systems. These showed that, in general, pore diffusion appeared to be the rate-controlling step and that the presence of ‘contaminant’ copper ions reduced the binding of nickel. In fact, the best interpretation which could be placed on the data was that the behaviour of nickel was unusual. The results also showed that the kinetics of adsorption were best described by a second-order expression rather than a first-order model.
Hyperspherical elliptic coordinates for the theory of light atom transfer reactions in atom-diatom collisions

We formulate and demonstrate a new method for quantum 3D calculations of light atom transfer reactions in atom-diatom collisions. The method follows a general scheme of the hyperspherical method, in common with other hyperspherical formulations in the field. The main novelty consists in the hyperspherical elliptic coordinates (ξ,η) used to parametrize the hypersphere. These coordinates have been introduced recently for studying three-body Coulomb systems, and here we apply them to study a system of three atoms. The coordinates are defined and their relation with the Smith-Whitten and Delves coordinates is explored. On account of a big difference between vibrational and rotational excitation energies in molecules, the hyperspherical adiabatic Hamiltonian allows adiabatic separation between ξ and η. This not only greatly facilitates solution of the hyperspherical adiabatic eigenvalue problem, but also provides an approximate classification of the states by a pair of indices (nξ,nη) representing vibrational .
Über die Thermochromie von Pyridinium‐N‐phenol‐betainen!

Die starke Thermochromie von Pyridinium-N-phenol-betainen in organischen Losungsmitteln ist - ebenso wie ihre Solvatochromie -nicht auf eine anderung von Gleichgewichten zwischen verschiedenen Solvaten, sondern auf eine - vorwiegend durch Orientierungspolarisation mit den Losungsmitteldipolen bedingte - Anderung der Energie des Grund- und Anregungszustandes zuruckzufuhren. Der Theorie entsprechend erleiden die hier untersuchten vorwiegend polaren Farbstoffe bei Temperaturerhohung eine Verschiebung der Absorptionsspektren ins Langwellige, vorwiegend unpolare Farbstoffe nach Bayliss, McRae und Lippert dagegen ins Kurzwellige.
Tuning of the near-infrared localized surface plasmon resonance of Cu2−xSe nanoparticles with lysozyme-induced selective aggregation

In this paper, negatively charged Cu2−xSe nanoparticles (NPs), stabilized by poly(styrene sulfonic acid)sodium (PSS) (PSS–Cu2−xSe NPs), were synthesized via a simple templated method, which exhibited strong localized surface plasmon resonance (LSPR) absorption in the near-infrared (NIR) region. It was found that the prepared PSS–Cu2−xSe NPs could be aggregated by lysozymes (Lys) selectively through the electrostatic interaction, since the Lys was positively charged in a neutral medium, producing a red shift of the LSPR band starting from 980 nm to 1300 nm area. With different concentrations of Lys, the LSPR band can be dynamically tuned, and the absorbance ratio of A1300/A980 has a good linear relationship with the concentration of Lys in the range of 5–100 nM, thus supplying an effective way to tune LSPR in the NIR region of semiconductors that might be applied for sensing and photothermal conversion sciences and technologies in the NIR region.
Measurement of high frequency conductivity of oxide-doped anti-ferromagnetic thin film with a near-field scanning microwave microscope

In this manuscript, we describe how the map of high frequency conductivity distribution of an oxide-doped anti-ferromagnetic 200 nm thin film can be obtained from the quality factor (Q) measured by a near-field scanning microwave microscope (NSMM). Finite element analysis (FEA) is employed to simulate the NSMM tip-sample interaction and obtain a curve related between the simulated quality factor (Q) and conductivity. The curve is calibrated by a standard Cu thin film with thickness of 200 nm, together with NSMM measured Q of Ag, Au, Fe, Cr and Ti thin films. The experimental conductivity obtained by the NSMM for IrMn thin films with various doped concentrations of Al2O3 is found consistent with conventional voltammetry measurement in the same tendency. That conductivity decreases as the content of doped Al2O3 increases. The results and images obtained demonstrate that NSMM can be employed in thin film analysis for characterization of local electrical properties of materials in a non-destructive manner and.
Mathematical treatment of the wall loss of a trace species in denuder and catalytic converter tubes

An improved analytical solution is presented for the collection or conversion of a trace gas species in denuder tubes and catalytic converter tubes. To date, the loss of a trace species to the wall in laminar flow has been modeled with the Gormley-Kennedy (GK) equation, which uses an unrealistic boundary condition of zero concentration of the analyte at the tube wall. The improved solution uses a boundary condition of constant wall reaction probability. Unlike the GK solution, this results in a tube transmittance of the analyte species that can vary with pressure and the radius of the tube. The implications of this solution are examined for current applications in atmospheric sampling. For example, in order to accurately determine a diffusion coefficient in measurements obtained by using a sectioned denuder tube, a lower limit for the wall reaction probability must be determined. The dependence of the measured collection in each section on pressure or tube radius can be used to examine this lower limit. For gold catalytic converter tubes, an increase in transmittance with a decrease in pressure can signify that the wall reaction probability has been reduced by contamination from the sample. On the basis of these results, recommendations aremore » made for choosing the dimensions of denuder or catalytic converter tubes for new applications. « less
A PRACTICAL METHOD FOR THE SYNTHESIS OF PHENOPHTHALEIN SPIROLACTAMS

Since their synthesis in the late 18OOs, various dyes have been utilized in many biotechnological applications. ' Of these dyes, thc fluoresceins are the most commonly used labels due to their solubility in aqueous buffers and high fluorescence quantum yield at physiological pH,' although the rhodamines are prized for their great photostability, pH insensitivity over a broad range (low to neutral pH), and the ability of their fluorescence characteristics to be tailored for a particular application by changing ring and nitrogen substituents. ' Traditionally, these dyes have been viewed to exist in two pH dependent forms: a highly colored open, quinone form and a nearly colorless, closed, spirolactone form (see below). ' although more recently a third zwitterionic structure has been postulated for fluorescein in aqueous solution. '. 5
Comparison Between Combustion Behavior of Solid Fuels and Their Chars Under Oxy-Fuel Conditions

The combustion characteristics of petcoke and imported coal and their respective chars under oxy-fuel (21% O2/79% CO2) and oxygen-enriched oxy-fuel (30% O2/70% CO2) environments were investigated by using non-isothermal thermogravimetric method coupled with a Fourier transform infrared spectrometer. Experimental results reveal that at elevated oxygen levels, profiles shift to lower temperature zone, peak and burnout temperatures decrease, weight loss rate increases significantly, and complete combustion is achieved at lower temperatures. The ignition, peak, and burnout temperatures of chars are found to be higher than those of their parents due to absence of volatile matter and higher ash content left in the char. An Arrhenius-type kinetic model was used to determine the values of the kinetic parameters of the combustion of the fuels and their chars. Values of activation energies and Arrhenius constants predicted by the model show that chars are less reactive than their parent fuels due to the absence of volatiles.
HEAT OF FORMATION OF THE CN RADICAL

The vapor in equilibrium with graphite and nitrogen in the temperature range 2200°—2500°K has been analyzed with a mass spectrometer. The partial pressure of CN radicals measured in this way has been used to calculate ΔHf°(CN) = 109 kcal/mole, equivalent to D0(CN) = 7.5±0.15 ev. The results of a variety of experiments are compared with this one, and in some cases, reinterpreted. The appearance potential of CN+ from CN is found to be 14.2±0.3 ev. Other possible azocarbon species up to C6N6 have been investigated and found to be much less abundant than CN.
DISCOVERY OF THE METHOXY RADICAL, CH3O, TOWARD B1: DUST GRAIN AND GAS-PHASE CHEMISTRY IN COLD DARK CLOUDS

We report on the discovery of the methoxy radical (CH3O) toward the cold and dense core B1-b based on the observation, with the IRAM 30 m radio telescope, of several lines at 3 and 2 mm wavelengths. Besides this new molecular species we also report on the detection of many lines arising from methyl mercaptan (CH3SH), formic acid (HCOOH), propynal (HCCCHO), acetaldehyde (CH3CHO), dimethyl ether (CH3OCH3), methyl formate (CH3OCOH), and the formyl radical (HCO). The column density of all these species is ≃1012 cm−2, corresponding to abundances of ≃10−11. The similarity in abundances for all these species strongly suggest that they are formed on the surface of dust grains and ejected to the gas phase through non-thermal desorption processes, most likely cosmic rays or secondary photons. Nevertheless, laboratory experiments indicate that the CH3O isomer released to the gas phase is CH2OH rather than the methoxy one. Possible gas-phase formation routes to CH3O from OH and methanol are discussed.
Oxidative Desulfurization of Diesel Fuels with Hydrogen Peroxide in the Presence of Activated Carbon and Formic Acid

Oxidative desulfurization (ODS) of diesel fuels with hydrogen peroxide was studied, using activated carbon as the catalyst. The adsorption and catalytic properties of activated carbons for dibenzothiophene (DBT), and the correlation between them, were investigated. The higher the adsorption capacity of the activated carbons, the higher the catalytic performance in the oxidation of DBT. DBT is oxidized by active oxygen species on the carbon surfaces when DBT is adsorbed on the carbon surfaces. The effect of the aqueous pH on the catalytic activities of the activated carbons was also investigated. It is observed that the oxidation rate of DBT on the carbons is enhanced when the aqueous pH is <2. The addition of formic acid can promote the oxidation of DBT in the presence of the wood carbons. The ODS of a commercial diesel fuel (with a sulfur content of 800 ppm) with hydrogen peroxide was investigated in the presence of activated carbon and formic acid. A much lower residual sulfur content (142 ppm) in the o.
Steady State Thermal Analysis of Welds with Filler Metal Addition

AbstractA FEM method for the steady state heat transfer analysis of welds is described. The method incorporates the addition of filler metal in a natural manner. The computing costs are much less than those incurred in transient FEM analyses currently used to compute the temperature distribution in welds. Resume Une methode par elements finis (FEM) est decrite afin d'analyser le flux de chaleur dans les soudures, en regime permanent. Les couts de calcul sont considerablement moindres que ceux necessaries aux analyses transitoires par elements finis couramment utilisees pour calculer les distributions de temperature dans les soudures.
Application of Crystallization with Chemical Reaction in the Process of Waste Brine Purifying in Evaporative Sodium Chloride Production

The paper deals with a new method of utilization of the spent liquid from common salt plant. That brine is utilized by means of another liquid waste from the ammonia soda production. The experimental work was focused on the kinetics of the crystallization with chemical reaction as well as on the maximum decreasing possibility of sulfates concentration in the solution, with simultaneously preserving the possible high level of chloride concentration in liquid and forming well-filtrated suspension, respectively. It was found that hydraulic conditions in apparatus and supersaturation of solution weakly affect reduction of the primary nucleation rate. The best results have been obtained when the (i) reactants feed was close to the surface of solution, (ii) mean power input was below 0.35 W/kg, and (iii) mass ratio excess of mass precipitating agent was below 60%. Based on the collected data, a technological concept of spent liquid utilization for industry purposes has been worked out. The proposed solution red.
Thermally Reversible Light Scattering Films Based on Droplets of a Liquid Crystal (N-4-Ethoxybenzylidene-4‘-n-butylaniline)/Polystyrene Solution Dispersed in an Epoxy Matrix

Thermally reversible light scattering (TRLS) films were synthesized by the reaction-induced phase separation of solutions of N-4-ethoxybenzylidene-4‘-n-butylaniline (EBBA; 20−50 wt %) and polystyrene (PS; 1−5 wt %) in diglycidyl ether of bisphenol A (DGEBA), using benzyldimethylamine (BDMA) (0.06 mol with respect to epoxy groups), to initiate the polymerization. The material obtained after complete reaction consisted of a dispersion of EBBA/PS droplets in the epoxy network partially swollen by EBBA. The fractionation of EBBA between both phases was estimated using a simple thermodynamic model. Due to the matching of refractive indices of the three components, the multiphasic material was transparent above the nematic−isotropic transition temperature (TNI) of the EBBA/PS droplets. Below TNI the material exhibited a sharp transition to an opaque state due to the mismatching of refractive indices when EBBA was segregated as a nematic phase inside the droplets. The PS addition produced a significant decrease .
Continuous determination of hydrogen peroxide formed in advanced oxidation and electrochemical processes

A hydrogen peroxide (H2O2) auto-analyzer was developed to continuously detect H2O2 present in water, using a flow injection analysis (FIA) technique, during several advanced oxidation processes (AOPs) involving H2O2, such as ozone/H2O2, UV/H2O2, and ozone/UV, and an electrochemical process. The analytical method was based on a fluorometric method, using the reaction of p-hydroxyphenyl acetic acid and H2O2 in the presence of peroxidase enzyme. H2O2 was analyzed within the high (100‐2,000lg/L) and low (0‐500lg/L) concentration ranges, using both long and short reaction coils, respectively. The standard deviation and detection limit were 0.5 and 1.6lg/L, respectively, and the coefficient of variation at 1lg/L was 7.8%. This study also investigated the effects of Na2S2O3 and NH4Cl, which were used to quench the ozone and hypochlorous acid (HOCl) present in the samples, on the measurement of H2O2 during the ozone-based AOPs and electrochemical process.
Tandem Reductive Cyclization of Diethyl 2-(2-Nitro-1-arylethyl)malonate by Zinc and Ammonium Chloride in Aqueous Medium.

A tandem reductive cyclisation of dielhyl 2-(2-nitro-1-arylelhyl)malonate by zinc and ammonium chloride in aqueous medium leading to a one pot synthesis of ethyl 2-oxo-4-arylpyrrolidine-3-carboxylate in good yield has been described.
Atmospheric-pressure guided streamers for liposomal membrane disruption

The potential to use liposomes (LIPs) as a cellular model in order to study interactions of cold atmospheric-pressure plasma with cells is herein investigated. Cold atmospheric-pressure plasma is formed by a dielectric-barrier discharge reactor. Large multilamellar vesicle liposomes, consisted of phosphatidylcholine and cholesterol, are prepared by the thin film hydration technique, to encapsulate a small hydrophilic dye, i.e., calcein. The plasma-induced release of calcein from liposomes is then used as a measure of liposome membrane integrity and, consequently, interaction between the cold atmospheric plasma and lipid bilayers. Physical mechanisms leading to membrane disruption are suggested, based on the plasma characterization including gas temperature calculation.