52 resultados para Chemical physics and physical chemistry

em QUB Research Portal - Research Directory and Institutional Repository for Queen's University Belfast


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AND logic gate behaviour can be recognized in chemical-responsive luminescence phenomena concerning small molecules. Though initial developments concerned separate and distinguishable chemical species as inputs, consideration of other types of input sets allows substantial expansion of the sub-field. Dissection of these molecular devices into modules, where possible, enables analysis of their logic behaviour according to supramolecular photochemical mechanisms.

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The synthesis of cobalt-doped ZnO nanowires is achieved using a simple, metal salt decomposition growth technique. A sequence of drop casting on a quartz substrate held at 100 degrees C and annealing results in the growth of nanowires of average (modal) length similar to 200 nm and diameter of 15 +/- 4 nm and consequently an aspect ratio of similar to 13. A variation in the synthesis process, where the solution of mixed salts is deposited on the substrate at 25 degrees C, yields a grainy film structure which constitutes a useful comparator case. X-ray diffraction shows a preferred [0001] growth direction for the nanowires while a small unit cell volume contraction for Co-doped samples and data from Raman spectroscopy indicate incorporation of the Co dopant into the lattice; neither technique shows explicit evidence of cobalt oxides. Also the nanowire samples display excellent optical transmission across the entire visible range, as well as strong photoluminescence (exciton emission) in the near UV, centered at 3.25 eV. (C) 2012 Elsevier B.V. All rights reserved.

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At the heavy ion storage ring CRYRING in Stockholm, Sweden, we have investigated the dissociative recombination of DCOOD2+ at low relative kinetic energies, from ~1 meV to 1 eV. The thermal rate coefficient has been found to follow the expression k(T) = 8.43 × 10-7 (T/300)^-0.78 cm3 s-1 for electron temperatures, T, ranging from ~10 to ~1000 K. The branching fractions of the reaction have been studied at ~2 meV relative kinetic energy. It has been found that ~87% of the reactions involve breaking a bond between heavy atoms. In only 13% of the reactions do the heavy atoms remain in the same product fragment. This puts limits on the gas-phase production of formic acid, observed in both molecular clouds and cometary comae. Using the experimental results in chemical models of the dark cloud, TMC-1, and using the latest release of the UMIST Database for Astrochemistry improves the agreement with observations for the abundance of formic acid. Our results also strengthen the assumption that formic acid is a component of cometary ices.

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A recent paper [L.-N. Hau and W.-Z. Fu, Phys. Plasmas 14, 110702 (2007)] deals with certain mathematical and physical properties of the kappa distribution. We comment on the authors' use of a form of distribution function that is different from the "standard" form of the kappa distribution, and hence their results, inter alia for an expansion of the distribution function and for the associated number density in an electrostatic potential, do not fully reflect the dependence on kappa that would be associated with the conventional kappa distribution. We note that their definition of the kappa distribution function is also different from a modified distribution based on the notion of nonextensive entropy.

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The chemistry in a protoplanetary accretion disk is modelled between a radius of 100 and 0.1 AU of the central object. We find that interaction of the gas with the dust grains is very important, both by removing a large fraction of the material from the gas in the outer regions and through the chemical reactions which can occur on the dust grain surfaces. In addition, collision with grains neutralises gaseous ions effectively and keeps the ionization fraction low. This results in a chemistry which is dominated by neutral-neutral reactions, even if ionization is provided by cosmic rays or by the decay of radioactive isotopes. We model the effects of two desorption processes with very different efficiencies and find that while these produce similar results over much of the disk for many species, some molecules are extremely sensitive to the nature of the desorption and may one day be used as an observational test for the desorption process.

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A 330--360 GHz spectral survey of the hot molecular core associated with the 'cometary' ultracompact HII region G 34.3+/-0.15 observed with the James Clerk Maxwell Telescope has detected 338 spectral lines from at least 35 distinct chemical species plus 19 isotopomers. 70 lines remain unidentified. Chemical abundance and rotation temperature have been determined by rotation diagram analysis for 12 species, and lower limits to abundance found for 38 others.

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In most applications helium-based plasma jets operate in an open-air environment. The presence of humid air in the plasma jet will influence the plasma chemistry and can lead to the production of a broader range of reactive species. We explore the influence of humid air on the reactive species in radio frequency (rf)-driven atmospheric-pressure helium-oxygen mixture plasmas (He-O, helium with 5000 ppm admixture of oxygen) for wide air impurity levels of 0-500 ppm with relative humidities of from 0% to 100% using a zero-dimensional, time-dependent global model. Comparisons are made with experimental measurements in an rf-driven micro-scale atmospheric pressure plasma jet and with one-dimensional semi-kinetic simulations of the same plasma jet. These suggest that the plausible air impurity level is not more than hundreds of ppm in such systems. The evolution of species concentration is described for reactive oxygen species, metastable species, radical species and positively and negatively charged ions (and their clusters). Effects of the air impurity containing water humidity on electronegativity and overall plasma reactivity are clarified with particular emphasis on reactive oxygen species. © 2013 IOP Publishing Ltd.

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Case histories of large, accidental fires are presented to illustrate that heavy metals may be used as markers to assess the extent of localized environmental contamination resulting from fires. Due to the complexity of fire chemistry with respect to organic pollutants, determination of organic pollutants in the environment following a fire would be time consuming and expensive. Using heavy metals as markers on the other hand is much cheaper and can be done very rapidly. © 1995.