Characterization of particle-laden, confined swirling flows by phase-doppler anemometry and numerical calculation

The particle dispersion characteristics in a confined swirling flow with a swirl number of approx. 0.5 were studied in detail by performing measurements using phase-Doppler anemometry (PDA) and numerical predictions. A mixture of gas and particles was injected without swirl into the test section, while the swirling airstream was provided through a co-flowing annular inlet. Two cases with different primary jet exit velocities were considered. For these flow conditions, a closed central recirculation bubble was established just downstream of the inlet.

The PDA measurements allowed the correlation between particle size and velocity to be obtained and also the spatial change in the particle size distribution throughout the flow field. For these results, the behaviour of different size classes in the entire particle size spectrum, ranging from about 15 to 80 μm, could be studied, and the response of the particles to the mean flow and the gas turbulence could be characterized. Due to the response characteristics of particles with different diameters to the mean flow and the flow turbulence, a considerable separation of the particles was observed which resulted in a streamwise increase in the particle mean number diameter in the core region of the central recirculation bubble. For the lower particle inlet velocity (i.e. low primary jet exit velocity), this effect is more pronounced, since here the particles have more time to respond to the flow reversal and the swirl velocity component. This also gave a higher mass of recirculating particle material.

The numerical predictions of the gas flow were performed by solving the time-averaged Navier-Stokes equations in connection with the well known kε turbulence model. Although this turbulence model is based on the assumption of isotropic turbulence, the agreement of the calculated mean velocity profiles compared to the measured gas velocities is very good. The gas-phase turbulent kinetic energy, however, is considerably underpredicted in the initial mixing region. The particle dispersion characteristics were calculated by using the Lagrangian approach, where the influence of the particulate phase on the gas flow could be neglected, since only very low mass loadings were considered. The calculated results for the particle mean velocity and the mass flux are also in good agreement with the experiments. Furthermore, the change in the particle mean diameter throughout the flow field was predicted approximately, which shows that the applied simple stochastic dispersion model also gives good results for such very complex flows. The variation of the gas and particle velocity in the primary inlet had a considerable impact on the particle dispersion behaviour in the swirling flow and the particle residence time in the central recirculation bubble, which could be determined from the numerical calculations. For the lower particle inlet velocity, the maximum particle size-dependence residence time within the recirculation region was considerably shifted towards larger particles.     

Unusual open chain quinolinyl peroxol and its alcohol counterpart obtained through a modified Skraup–Doebner–Von Miller quinoline synthesis: theoretical studies and complete 1H‐ and 13C‐NMR assignments

Because of their extreme instability, it is generally difficult to synthesize and fully characterize open chain peroxides, also known as peroxols. In our attempt to investigate the mechanism of the Skraup–Doebner–Von Miller quinoline synthesis, we were able to obtain an unusual open chain peroxy‐quinoline, namely, 4‐(8‐ethoxy‐2,3‐dihydro‐1H‐cyclopenta[c]quinolin‐4‐yl)butane‐1‐peroxol (1), and its alcohol counterpart, namely 4‐(8‐ethoxy‐2,3‐dihydro‐1H‐cyclopenta[c]quinolin‐4‐yl)butan‐1‐ol (2) obtained as a side product during the same reaction. Although structurally similar, these two compounds appeared to display some very distinct physical and spectroscopic characteristics. This work reports detailed NMR studies and full ¹H and ¹³ C NMR assignments for these two compounds. These assignments are based upon the analysis of the NMR spectra of these compounds including ¹H, ¹³ C, COSY, gHSQC and gHMBC. The effect of the peroxide functional group on the chemical shift of neighboring carbons and protons was also investigated by comparing the NMR data of these two compounds. Furthermore, the effects of potential hydrogen bondings in 1, 2, and possible 1–1 dimer, 2–2 dimer and in prototypical model systems, as well as the stability of these compounds, were investigated computationally. The computed dissociation energies and NMR data support the interpretation of the experimental data. Copyright © 2012 John Wiley & Sons, Ltd.     

Experimental Investigation of the Effect of Coarse Particles on Decaying Grid-Generated Turbulence in a Two-Phase Flow

The results of an experimental investigation of the effect of particles on decaying grid-generated turbulence in a downward vertical turbulent gas-particle flow are presented. The dispersed particles were glass spheres with a mean size of 700 m. Titanium dioxide particles with a mean size of 2 m were used as the particle-markers modeling the carrier-medium flow. The turbulence was generated by grids with square cells of two sizes (4.8 and 10 mm) and an impenetrability parameter equal to 0.49 at a mean flow velocity equal to 9.5 m/s. The grid Reynolds numbers were 3000 and 6300. The damping of turbulence by the particles, manifested in an increase in the turbulence decay rate (viscous dissipation) and a decrease in the turbulence energy in the power-consuming spectral band, was detected.     

Modelling of particle-wall collisions in confined gas-particle flows

This paper demonstrates that numerical simulations of confined particulate two-phase flows require a detailed modelling of particle—wall collisions which includes the wall surface structure and the particle shape. These effects are taken into account by “irregular bouncing” models which are based on the statistical treatment of the collision process. In this study, results obtained using various “irregular bouncing” models based on the impulse equations for a particle—wall collision are considered and compared with experimental observations. The wall roughness is simulated by assuming that the particle collides with a virtual wall which has a randomly distributed inclination with respect to the plane, smooth wall. A Gaussian distribution for this random inclination showed the best agreement with experimental results. Numerical predictions of a turbulent two—phase flow in a vertical channel, where the particle phase is treated using a Lagrangian approach, showed that the different models applied for a particle-wall collision have a strong effect on the particle velocity fluctuations and the mass flux profiles in the region of fully developed flow. The numerical simulations using the irregular bouncing models yielded considerably higher values for the particle velocity fluctuations, which also agreed better with the experimental values. This effect was most pronounced for large particles, where the distance they need to respond to the fluid flow is larger than the characteristic dimension of the confinement. On the other hand, the motion of small particles is less affected by the choice of the wall-collision model. These effects of the wall roughness on the velocity fluctuations of the dispersed phase have not been considered in previous studies using irregular bouncing models.     

Instability of the Al4(2-) "all-metal aromatic" ion and its implications

Al42 - is a prototype structural unit of a new class of "all-metal aromatic" molecules. Without stabilizing counterions this species is unstable with respect to electron autodetachment in the gas phase. We estimated the height of the repulsive Coulomb barrier to approximately 2.7 eV and calculated a lifetime of 9 fs. This is a short lifetime: The only way to study the isolated dianion experimentally is to use electron scattering techniques. Investigations of the validity of bound-state quantum chemical calculations on the isolated species show that the results suffer from significant admixture of continuum states to the bound-state wave function depending on the basis set. Calculations of molecular properties can therefore give essentially arbitrary results for this ill-defined system, as is demonstrated for the energy and nuclear magnetic shieldings. This substantiates that results from calculations on the isolated dianion should be approached with caution.     

Low-lying isomers and finite temperature behavior of (H2O)6 -

(H2O)(6) (-) appears as a "magic" number water cluster in (H2O)(n) (-) mass spectra. The structure of the (H2O)(6) (-) isomer dominating the experimental population has been established only recently [N. I. Hammer et al., J. Phys. Chem. A 109, 7896 (2005)], and the most noteworthy characteristic of this isomer is the localization of the excess electron in the vicinity of a double-acceptor monomer. In the present work, we use a quantum Drude model to characterize the low-energy isomers and the finite temperature properties of (H2O)(6) (-). Comparison with ab initio calculations shows that the use of a water model employing distributed polarizabilities and distributed repulsive sites is necessary to correctly reproduce the energy ordering of the low-lying isomers. Both the simulations and the ab initio calculations predict that there are several isomers of (H2O)(6) (-) significantly lower in energy than the experimentally observed species, suggesting that the experimental distribution is far from equilibrium.