Wannier exciton-ionized donor complexes in thallium halides

The binding energies of the Wannier exciton-ionized donor complex are calculated for direct and indirect excitons in crystals of thallium halides. Several alternative forms recently proposed in the literature for the electron-hole effective interaction potential are considered. In all cases the complex is found to be unstable, and its binding energy very close to the bare exciton binding energy. The possible relation of these results to the available experimental data is pointed out.Research supported in part by the National Research Council of Canada.     

Synthesis of composite emulsions and complex foams with the use of microfluidic flow-focusing devices

A method is described for the formation of stable, composite aqueous emulsions of 1) combinations of distinct families of bubbles of nitrogen, 2) combinations of distinct families of droplets of an organic fluid (either perfluoro(methyl)decalin or hexadecane), and 3) combinations of bubbles and droplets. A system of two or three microfluidic flow-focusing units is coupled to a single outlet channel. The composite emulsions can be precisely tuned, both in their composition and in the number fraction of components--either bubbles or droplets--of different types. The use of microfluidic technology, with closely coupled flow-focusing units, guarantees that the emulsions are mixed locally at a controlled local stoichiometry. The emulsions self-assemble in a nonequilibrium process to form a wide variety of highly organized periodic lattices.     

Solvent Screening for Solubility Enhancement of Theophylline in Neat,Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning

Theophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally studied binary systems, the one containing DMSO with water in unimolar proportions was found to be the most effective in theophylline dissolution. Likewise, for NADES, the addition of water (0.2 molar fraction) resulted in increased solubility compared to pure eutectics, with the highest solubilisation potential offered by the composition of choline chloride with glycerol. The ensemble of Statistica Automated Neural Networks (SANNs) developed using intermolecular interactions in pure systems has been found to be a very accurate model for solubility computations. This machine learning protocol was also applied as an extensive screening for potential solvents with higher solubility of theophylline. Such solvents were identified in all three subgroups, including neat solvents, binary mixtures and ternary NADES systems. Some methodological considerations of SANNs applications for future modelling were also provided. Although the developed protocol is focused exclusively on theophylline solubility, it also has general importance and can be used for the development of predictive models adequate for solvent screening of other compounds in a variety of systems. Formulation of such a model offers rational guidance for the selection of proper candidates as solubilisers in the designed solvents screening.     

How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles

Theoretical simulations in the field of heterogeneous catalysis started about two decades ago when the main goal was to understand the activation of small molecules on infinite surfaces. The improvements in the accuracy and the large availability of computers with increasing power have raised the quality of the calculations, the reliability of the results and prompted the interest in their predictions. Such changes have also allowed the study of nanoparticles by the combined investigation of different facets or by taking into account the complete structures. As for the reactivity, theoretical simulations allow the comparison of different synthetic conditions within the same approximation. Consequently, large systematic studies with the same theoretical models can provide databases for properties, structures, prove and disprove hypothetical reaction paths, identify intermediates, and complete the understanding of reaction mechanisms. In some cases, simulations support and give explanations to experiments but new emerging aspects such as the prediction of new properties or the analysis of complex systems are possible. Several challenges are ahead the simulations of reactions on nanoparticles: (i) how to drive the synthesis to achieve the desired architectures and (ii) how to stabilize the active phase under reaction conditions.     

STT and DTT Diagrams of Austenitic Cr–Mn–Ni As‐Cast Steels and Crucial Thermodynamic Aspects of γ → α′ Transformation

The mechanical behavior and microstructure evolution during deformation of novel austenitic Cr–Mn–Ni as‐cast steels with varied Ni content were investigated at various temperatures using static tensile tests, optical microscopy, and the magnetic scale for the detection of ferromagnetic phase fraction. To summarize all knowledge about the deformation‐induced processes, the STT and DTT diagrams were developed for Cr–Mn–Ni steels. The diagrams illustrate the different deformation mechanisms depending on temperature and tension load, and quantify the elongation of the deformation mechanisms. The deformation‐induced ε‐ and α' martensite formation and twinning – the TRIP and TWIP effects – occur in the Cr–Mn–Ni steels depending on the chemical composition and temperature. The differences of deformation‐induced processes depend on thermodynamics and are confirmed by thermodynamic calculations. The nucleation threshold of γ → α′ transformation was determined for the investigated Cr–Mn–Ni steels.     

Development and characterisation of nanowire-based FETs

Development of Si nanowire-based FETs, suitable for sensor applications is reported. Process sequences for SOI and bulk p-channel FinFETs are described. SEM observations of the fabricated devices (180 nm wide, 87 nm or 175 nm high) are presented and discussed. Electrical characteristics measurements and basic characterisation results obtained for these devices are described. A procedure for serial resistance extraction has been mentioned in more detail, due to its high value inherent in the process used. Several aspects of the device sensitivity to front- and back-gate control have been discussed from the point of view of its application in biochemical detectors.     

Comments on ?On Hamiltonian Cycles as Optimal p-Cycles?

For original paper by D.A. Schupke see ibid., vol.9, no 4, p.360-2, April 2005. It is shown that in the above letter by Schupke corollaries related to a necessary condition on the network to ensure that a set of Hamiltonian p-cycles is able to reach the theoretical logical redundancy bound are wrongly calculated     

Determination of electrical and mechanical parameters in capacitive MEMS accelerometers using electrical measurements

This paper describes a simple technique for characterization of capacitive MEMS accelerometers. The method is based on electrical impedance (admittance) measurements of capacitive MEMS accelerometers treated as electrostatically-driven microelectromechanical resonators. By using this method, it is possible to determine some electrical and mechanical parameters including the shunt capacitance, the mechanical resonance frequency and quality factor. These parameters may serve as measures of structural integrity of the tested structures and their packages during reliability testing, for instance.