Propagation of near-limit gaseous detonations in small diameter tubes

In this study, detonation limits in very small diameter tubes are investigated to further the understanding of the near-limit detonation phenomenon. Three small diameter circular tubes of 1.8, 6.3, and 9.5 mm inner diameters, of 3 m length, were used to permit the near-limit detonations to be observed over long distances of 300 to 1500 tube diameters. Mixtures with high argon dilution (stable) and without dilution (unstable) are used for the experiments. For stable mixtures highly diluted with argon for which instabilities are not important and where failure is due to losses only, the limit obtained experimentally appears well to be in good agreement in comparison to that computed by the quasi-steady ZND theory with flow divergence or curvature term modeling the boundary layer effects. For unstable detonations it is suggested that suppression of the instabilities of the cellular detonation due to boundary conditions is responsible for the failure of the detonation wave. Different near-limit propagation regimes are also observed, including the spinning and galloping mode. Based on the present experimental results, an attempt is made to study an operational criterion for the propagation limits of stable and unstable detonations.     

Determination of the nonlinear optical susceptibility χ(2) of surface layers by sum and difference frequency generation in reflection and transmission

The theoretical investigation of sum and difference frequency generation in thin surface layers with rotational symmetry leads to formulas which connect the generated light intensities to the surface second order nonlinear susceptibility tensor. A maximum of seven tensor components can be determined in the case of lowest symmetry. Measurements in transmission should be especially useful since they allow easy variation of both polarization and angle of incidence. On the other hand, large signal enhancements are expected for total internal reflection geometries. A consistent set of ⁽²⁾ tensor components for a thin layer of rhodamine-6G adsorbed on fused silica is found based on data from reflection and transmission measurements.     

Transmission spectra of tunable dispersion filters of the type of small particles-liquid crystal

We propose a technique for the calculation of characteristics of tunable dispersion filters of infrared radiation of the type of small particles-liquid crystal. The relation between the structural parameters of filters and their transmission spectra is investigated. The dependence of the halfwidth of transmission spectral lines on the thickness of the filter, the concentration of particles, and their size and polydispersity is investigated.     

The tent transformation can improve the convergence rate of quasi-Monte Carlo algorithms using digital nets

In this paper we investigate multivariate integration in reproducing kernel Sobolev spaces for which the second partial derivatives are square integrable. As quadrature points for our quasi-Monte Carlo algorithm we use digital (t,m,s)-nets over which are randomly digitally shifted and then folded using the tent transformation. For this QMC algorithm we show that the root mean square worst-case error converges with order for any ɛ > 0, where 2 ^m is the number of points. A similar result for lattice rules has previously been shown by Hickernell. Ligia L. Cristea is supported by the Austrian Research Fund (FWF), Project P 17022-N 12 and Project S 9609. Josef Dick is supported by the Australian Research Council under its Center of Excellence Program. Gunther Leobacher is supported by the Austrian Research Fund (FWF), Project S 8305. Friedrich Pillichshammer is supported by the Austrian Research Fund (FWF), Project P 17022-N 12, Project S 8305 and Project S 9609.     

Conservative Volume-of-Fluid method for free-surface simulations on Cartesian-grids

This paper contributes to the state of the art in Cartesian-grid methods through development of new advection and reconstruction Volume-of-Fluid (VOF) algorithms which are applicable to two and three-dimensional flows. A computationally efficient and second-order VOF reconstruction method is presented which uses no inversions to determine the interface normal direction. Next, the lack of conservation of fluid volume in previous VOF advection methods are shown to be due to improper treatment of one-dimensional stretching in the velocity field. This paper uses simple explicit time stepping and a cell-center estimate of the volume fraction in the dilatation term to achieve a completely conservative advection method. The new methods are simple, robust and shown to out perform existing approaches for canonical test problems relevant to breaking wave flows.     

Three Mach-uniform algorithms

We focus on the construction of Mach-uniform algorithms. The basic idea is to remove the severe time step restrictions for low speed flows, by treating the acoustic terms implicitly. The way to solve the obtained semi-implicit system can be chosen. Three different solution techniques are presented, varying between a fully coupled algorithm and a fully segregated pressure correction algorithm. We show that the number of time steps to reach steady state is comparable for the fully coupled as well as the fully segregated method. Therefore, the more segregation is introduced, the more efficient the calculation can be done.     

Synthesis,characterization and in vitro cytotoxicity of palladium(II) complexes with mixed ligands. X‐ray diffraction study of C31H36ClNPPdS2

Pd(II) complexes with organophosphines and dithiocarbamates derivatives of α‐amino acids were synthesized by reacting N,N‐dicyclohexyldithiocarbamate (DCHDTC, compounds 1 – 3 ) and N‐methylcyclohexyldithiocarbamate (MCHDTC, compounds 4 – 6 ) with (R₃P)₂PdCl₂ (R = Ph, o‐tolyl, Ph₂Cl) in a 1:1 molar ratio. The complexes were characterized by elemental analyses, FT‐IR, multinuclear (¹H, ¹³C and ³¹P) NMR and single X‐ray crystallography, showing that the dithiocarbamate acts as a bidentate ligand and binds to Pd(II) via two sulfur atoms, resulting in a square planar geometry around Pd(II). The cytotoxicity of compounds 2, 3 and 4 was determined in vitro against six human tumour cell lines, MCF7, EVSA‐T, WIDR, IGROV, M19 MEL, A498 and H226. Compounds 3 and 4 showed a moderate to low cytotoxicity, whereas compound 2 exhibited a very low cytotoxicity. The results of antifungal assays showed that compounds 1 – 6 possess antifungal activity against Fusarium moniliformes, Fusarium saolani, Mucor sp., Aspergillus niger and Aspergillus fumigatus. The anti‐inflammatory screening results of 1–6 are quite similar to those observed for the standard drug Declofenac at 10 mg kg^?1, which inhibited the odema by 74% after 4 h. Copyright © 2007 John Wiley & Sons, Ltd.     

Intramolecular dimers: a new strategy to fluorescence quenching in dual-labeled oligonucleotide probes

Many genomics assays use profluorescent oligonucleotide probes that are covalently labeled at the 5' end with a fluorophore and at the 3' end with a quencher. It is generally accepted that quenching in such probes without a stem structure occurs through F?rster resonance energy transfer (FRET or FET) and that the fluorophore and quencher should be chosen to maximize their spectral overlap. We have studied two dual-labeled probes with two different fluorophores, the same sequence and quencher, and with no stem structure: 5'Cy3.5-beta-actin-3'BHQ1 and 5'FAM-beta-actin-3'BHQ1. Analysis of their absorption spectra, relative fluorescence quantum yields, and fluorescence lifetimes shows that static quenching occurs in both of these dual-labeled probes and that it is the dominant quenching mechanism in the Cy3.5-BHQ1 probe. Absorption spectra are consistent with the formation of an excitonic dimer, an intramolecular heterodimer between the Cy3.5 fluorophore and the BHQ1 quencher.     

Alkaloids from the Tunicate Polycarpa aurata from Chuuk Atoll

Two new alkaloids, polycarpine (1) and N,N-didesmethylgrossularine-1 (4), have been isolated from extracts of the ascidian Polycarpa aurata collected in Chuuk, Federated States of Micronesia. Three degradation products of 1 were also isolated. The structures of 1, 2, and 4 were determined by X-ray crystallography. The dimeric disulfide 1 inhibited the enzyme inosine monophosphate dehydrogenase, but the inhibition could be reversed by addition of excess dithiothreitol suggesting that 1 reacts with sulfhydryl groups on the enzyme.     

Structural basis for the enantioselectivity of an epoxide ring opening reaction catalyzed by halo alcohol dehalogenase HheC

Halo alcohol dehalogenase HheC catalyzes the highly enantioselective dehalogenation of vicinal halo alcohols to epoxides, as well as the reverse reaction, the enantioselective and beta-regioselective nucleophilic ring opening of epoxides by pseudo-halides such as azide and cyanide. To investigate this latter reaction, we determined X-ray structures of complexes of HheC with the favored and unfavored enantiomers of para-nitrostyrene oxide. The aromatic parts of the two enantiomers bind in a very similar way, but the epoxide ring of the unfavored (S)-enantiomer binds in a nonproductive inverted manner, with the epoxide oxygen and Cbeta atom positions interchanged with respect to those of the favored (R)-enantiomer. The calculated difference in relative Gibbs binding energy is in agreement with the observed loss of a single hydrogen bond in the S bound state with respect to the R bound state. Our results indicate that it is the nonproductive binding of the unfavored (S)-enantiomer, rather than the difference in affinity for the two enantiomers, that allows HheC to catalyze the azide-mediated ring opening of para-nitrostyrene oxide with high enantioselectivity. This work represents a rare opportunity to explain the enantioselectivity of an enzymatic reaction by comparison of crystallographic data on the binding of both the favored and unfavored enantiomers.