Thermodynamics of CO2 adsorption on functionalized SBA-15 silica. NLDFT analysis of surface energetic heterogeneity

Siliceous SBA-15 mesoporous molecular sieves were functionalized with different amounts of 3-aminopropyl-trimethoxysilane. To obtain a more detailed insight into the material properties of the prepared samples, their textural parameters were combined with results of thermal analysis. Adsorption isotherms of carbon dioxide on parent and functionalized SBA-15 were measured in the temperature range from 273 to 333 K. From the temperature dependence of CO(2) isotherms the isosteric adsorption heats of CO(2) were determined and discussed. Information about the surface energetic heterogeneity caused by tethered 3-aminopropyl groups were obtained from CO(2) adsorption energy distributions calculated using the theoretical CO(2) adsorption isotherms derived from the non-local density functional theory. The values of isosteric heats and the energy distributions of CO(2) adsorption detect highly energetic sites and enabled quantification of their concentrations.     

Electronic state selectivity in dication-molecule single electron transfer reactions: NO(2+) + NO

The single-electron transfer reaction between NO(2+) and NO, which initially forms a pair of NO(+) ions, has been studied using a position-sensitive coincidence technique. The reactivity in this class of collision system, which involves the interaction of a dication with its neutral precursor, provides a sensitive test of recent ideas concerning electronic state selectivity in dicationic single-electron transfer reactions. In stark contrast to the recently observed single-electron transfer reactivity in the analogous CO(2)(2+)/CO(2) and O(2)(2+)/O(2) collision systems, electron transfer between NO(2+) and NO generates two product NO(+) ions which behave in an identical manner, whether the ions are formed from NO(2+) or NO. This observed behaviour is in excellent accord with the recently proposed rationalization of the state selectivity in dication-molecule SET reactions using simple propensity rules involving one-electron transitions.     

Methodological study of extraction procedures applied to urban particulate matter

The modified BCR three-step sequential extraction procedure has been applied to two different samples of urban particulate matters (PM). The distribution of selected trace elements As, Cd, Cr, Mn, Ni, Pb, Zn was investigated and, in a comparative study, the presence of common organic air filters in extraction procedures was evaluated. Analytes in separate fractions were determined by ICP-OES and GFAAS, respectively, depending on concentration levels. While, due to air filters, a significant increase of some analytes mobility in individual fractions has been observed in case of the jet-milled PM (tunnel Letna), but in case of the PKC sample such effect was not found. The analyte impurities built in some filters has been tested, and the impact on the reliability of analyte results has been discussed. The arsenic species occurrence and their stability in presence of air filters (size 47 mm) were investigated in both urban PM samples as well, using HPLC-ICP-MS technique. Water soluble and by three-step BCR procedure extractable arsenic forms are shown in chromatograms     

A differential evolution-based regression framework for forecasting Bitcoin price

This research proposes a differential evolution-based regression framework for forecasting one day ahead price of Bitcoin. The maximal overlap discrete wavelet transformation first decomposes the original series into granular linear and nonlinear components. We then fit polynomial regression with interaction (PRI) and support vector regression (SVR) on linear and nonlinear components and obtain component-wise projections. The sum of these projections constitutes the final forecast. For accurate predictions, the PRI coefficients and tuning of the hyperparameters of SVR must be precisely estimated. Differential evolution, a metaheuristic optimization technique, helps to achieve these goals. We compare the forecast accuracy of the proposed regression framework with six advanced predictive modeling algorithms- multilayer perceptron neural network, random forest, adaptive neural fuzzy inference system, standalone SVR, multiple adaptive regression spline, and least absolute shrinkage and selection operator. Finally, we perform the numerical experimentation based on—(1) the daily closing prices of Bitcoin for January 10, 2013, to February 23, 2019, and (2) randomly generated surrogate time series through Monte Carlo analysis. The forecast accuracy of the proposed framework is higher than the other predictive modeling algorithms.

     

A convenient palladium catalyzed synthesis of symmetric biaryls, biheterocycles and biaryl chiral diamides

A series of symmetrical diamido biaryls has been synthesized in good yield by direct homocoupling of iodoarylbenzamides by palladium-catalysis. No cross product has been isolated from the reaction mixture of two different iodoarylbenzamides under similar conditions. However, only in the case of 2-iodo-N-phenylbenzamide, the intramolecularly coupled product phenanthridone has been isolated as a minor product along with the major intermolecularly coupled product. Biphenyl chiral diamides have been synthesized by this coupling method. This coupling reaction also works well with the reductive dimerization of functionalized heterocyclic compounds. Thus 6,6′-dipivaloylamino-3,3′-bipyridine and 6,6′-dimethyl-2,2′-bipyridine have been efficiently synthesized. In two cases, the X-ray crystal structures have been solved to establish the structures of symmetrical and chiral diamido biaryls and their supramolecular networks.     

Phase-function method for Hulthén-modified separable potentials

We have treated the Hulthén-modified separable potentials within the framework of the phase-function method and obtained a closed form expression fors-wave scattering phase shift. Specializing to a rank one separable potential we have found out the limiting conditions in which the Hulthén-modified phase shift goes over to its Coulomb counterpart. We demonstrate the usefulness of our approach by means of a model calculation. Based in part on a Ph.D. thesis to be submitted by one of the authors (AKJ) to Visva-Bharati University.     

A search for neutrino oscillations

We present here the final results of experiments searching for neutrino oscillations, carried out by the CHARM Collaboration. The data — taking took place in 1983. The first experiment was performed by exposing two detectors simultaneously to the CERN PS low energyv _µ beam. In the second experiment the full CHARM detector was exposed to the wide-band horn-focusedv _µ beam of the CERN SPS. Complete details of the experiments and data reduction are presented. No statistically significant signals for neutrino oscillations were observed. Our 90% CL limits in the appearance experiment (v _µ→v _e ) exclude Δm ²≧0.19 eV² for complete mixing (sin²2θ=1), and sin²2θ≧0.008 for the region Δm ²≧30 eV². These results, and the limits observed for (v _µ→v _x ) (disappearance of (v _µ), are in agreement with those of most other experiments but exclude part of the region previously reported as a possible indication ofv _µ→v _e oscillations.     

Measurement of the polarization of positive muons produced in high-energy antineutrino interactions

The question whether scalar-type interactions contribute to weak interactions at large momentum transfer has been investigated by a measurement of the longitudinal polarization of positive muons produced in charged-current interactions of high-energy antineutrinos with iron. At an average momentum transfer <Q ²>=4 GeV² the muon spin is found to be oriented forward with respect to the muon momentum vector, with an average polarization of 1.10±0.24, consistent with positive helicity. A limit on scalar contributions of σ_{s, p}/σ_tot <7% at the 95% confidence level can be deduced. A search for violation of time reversal invariance which could manifest itself by a polarization component perpendicular to the muon production plane gave a limit of σ_tv/σ_tot <16% (95% c.l.). It is concluded that the weak leptonic charged current retains its dominant vector and axial vector structure at large momentum transfers.     

Shape-complementarity in the recognition of tricarboxylic acids by a [3+3] polyazacyclophane receptor

[structure: see text] The interaction of a macrocycle containing three trans-(1R,2R)-diaminocyclohexane units connected by p-xylene spacers with the isomers 1,3,5-benzenetricarboxylic (1,3,5-BTC), 1,2,4-benzenetricarboxylic (1,2,4-BTC), and 1,2,3-benzenetricarboxylic (1,2,3-BTC) acids and their relevant anions is studied by means of potentiometric and NMR analysis. The interaction is highest for the isomer 1,3,5-BTC, which perfectly fits within the macrocyclic cavity of the host species. The studies have been extended to the triacid 1,3,5-benzenetriacetic observing in this case the effect of a size mismatch between host and guest species.