The properties and reactions of octafluoroxanthone produced via tetrafluorobenzyne

Pyrolysis of sodium pentafluorobenzoate produced octafluoroxanthone via tetrafluorobenzyne. The product was characterised by examination of its spectral properties. Its reactions as a carbonyl compound were compared with those of xanthone. A range of nucleophilic displacements of fluorine atoms was compared with similar reactions of other activated polyfluoroaromatic compounds.     

A comparison of amperometric screen-printed, carbon electrodes and their application to the analysis of phenolic compounds present in beers

In this paper a comparison between three commercially-available, screen-printable graphite inks for the construction of phenolic biosensors is made. The enzyme tyrosinase was immobilised within a polymer matrix and the substrate catechol was used to characterise the bio-electroanalytical response of each electrode. Biosensors fabricated from Gwent graphite inks exhibited the greatest sensitivity (5740 mA mol cm(-2)) compared to Dupont and Acheson graphite-based inks. This difference in sensitivity was attributed to a combination of a larger electroactive surface area, and thus a greater number of immobilised enzyme molecules. However, the dynamic range was considerably smaller (0.025-14 muM) indicating that the enzyme molecules were easily accessible to the substrate catechol. The surface properties of the biosensors were characterised using ac impedance, which indicated that the presence of the polymer on the electrode surface not only increased the charge-transfer kinetics of the three biosensors, but also increased the surface roughness of biosensors fabricated from Gwent inks. On the basis of these results Gwent graphite-based inks were used for analysis of phenolic compounds in lager beers by flow-injection analysis. The biosensor displayed favourable response characteristics, but cannot differentiate between the various phenolic compounds present in the samples. Nevertheless, the biosensor maybe suitable for indicating the phenolic status of beer or brew samples compared to time-consuming traditional methods, e.g. colorimetric or chromatographic methods.     

Amperometric detection of phenolic compounds by polypyrrole-based composite carbon paste electrodes

This contribution describes new composite carbon paste electrodes (CPEs) for the determination of phenolic compounds. The composite CPEs were prepared by in situ generation of polypyrrole (PPy) within a paste containing the enzyme polyphenol oxidase (PPO). The best paste composition (enzyme/pyrrole monomer/carbon particles/Nujol) was determined for a model enzyme, glucose oxidase (GOx) according to the enzymatic activity of the resulting electrodes and to the enzyme leakage from the paste during storage in phosphate buffer. The in situ electrogenerated PPy improves the enzyme immobilisation within the paste since practically no enzyme was lost in solution after 72 h of immersion. Moreover, the enzyme activity remains particularly stable under storage since the biocomposite structure conserves 80% of its activity after 1 month of storage. Following the optimisation of the paste composition, PPO-based carbon paste biosensors were prepared and presented excellent analytical properties toward catechol detection with a sensitivity of 4.7 A M(-1) cm(-2) and a response time lower than 20 s. The resulting biosensors were applied to the determination of polyphenolic compounds (e.g., epicatechin and ferulic acid).     

Electrostatic interactions in molecular dynamics simulation of a three-dimensional system with periodicity in one direction

The Mellin transform and Poisson summation formula are used to derive an expression for the Coulomb interaction energy of a three-dimensional system with periodicity in one direction. Initially, calculations are performed for interactions characterized by any inverse power and, using the analytical continuation of the energy function, one obtains the final expression for the interaction energy of charges. We consider also a special case when two different charges are located on a line parallel to the periodicity direction. The energy and force expressions are identical to those obtained from the Lekner summation which is simply a sum over reciprocal lattice terms. The convergence behaviour of the Lekner summation is compared with that based on the Ewald type approach.     

Summation methods of Coulomb interactions in computer simulations of a system with one—dimensional periodic boundary conditions

The Ewald-type method, its modified version and the Lekner-type method for summing Coulomb interactions in a system periodic along one direction are presented and compared. Advantages and disadvantages of these methods are discussed, and the methods are tested in molecular dynamics simulations of acetone molecules confined to cylindrical silica pores.     

Coulomb interactions in a computer simulation of a system periodic in two directions

The integral representation of the gamma function and the Poisson summation formula are used to calculate the interaction energy of charged particles in a 3-dimensional system periodic in two directions. A parallelogram shape simulation box is considered. Calculations are carried out for interactions described by any inverse power, and analytical continuation of the energy function leads to the final expression for the Coulomb interaction energy. Summation over the simulation box replica along one or the other side of the box base is replaced by summation in reciprocal space. Therefore there are two equivalent formulas for the potential energy that offer the possibility of avoiding slowly convergent series. The energy expressions are identical to those obtained from the Lekner method. The special case is considered where the functions defining the energy are infinite, i.e. when two charges lie on a line parallel to the simulation box side that was chosen to convert real space summation into reciprocal space.     

Measurement of mean velocity and turbulence in supersonic boundary layers,shock waves and free jets by laser anemometry

Velocity profiles and turbulence levels have been investigated in a Mach 2 wind-tunnel using a laser anemometer which directly measures the Doppler frequency shift in the scattered laser light. The experiments were performed with the wind-tunnel operating at normal humidity. However, ice particles were always produced in the supersonic throat, making artificial seeding unnecessary. These ice particles proved to be excellent light scattering centres, and were found to respond to the rapid velocity change occurring in an oblique shock wave in a distance <0.01 cm, from which the ice particle size was calculated to be <0.1.Measurements were made across a turbulent boundary layer and compared with Pitot tube data taken under similar conditions. Measurements were also made in a highly turbulent Mach 1 free jet.