A dynamic finite volume scheme for large-eddy simulation on unstructured grids

In recent years there has been considerable progress in the application of large-eddy simulation (LES) to increasingly complex flow configurations. Nevertheless a lot of fundamental problems still need to be solved in order to apply LES in a reliable way to real engineering problems, where typically finite-volume codes on unstructured meshes are used. A self-adaptive discretisation scheme, in the context of an unstructured finite-volume flow solver, is investigated in the case of isotropic turbulence at infinite Reynolds number. The Smagorinsky and dynamic Smagorinsky sub-grid scale models are considered. A discrete interpolation filter is used for the dynamic model. It is one of the first applications of a filter based on the approach presented by Marsden et al. In this work, an original procedure to impose the filter shape through a specific selection process of the basic filters is also proposed. Satisfactory results are obtained using the self-adaptive scheme for implicit LES. When the scheme is coupled with the sub-grid scale models, the numerical dissipation is shown to be dominant over the sub-grid scale component. Nevertheless the effect of the sub-grid scale models appears to be important and beneficial, improving in particular the energy spectra. A test on fully developed channel flow at Re_τ = 395 is also performed, comparing the non-limited scheme with the self-adaptive scheme for implicit LES. Once again the introduction of the limiter proves to be beneficial.     

Study of the vibrational states of nanocrystalline carbon by diffuse reflection spectroscopy

The possibility of performing a quantitative analysis of vibrational states of nanocrystalline carbon has been explored by using the spectroscopic method of diffuse IR reflection. An expression derived from the Kubelka-Munk relation has been proposed and employed to investigate the effect of the original parameters of a sample (absorber concentration, sample dispersion, radiation frequency, scattering factors) on the characteristic features of IR spectra. The IR absorption bands observed in the diffuse reflection spectrum of pyrographite were assigned.     

DSC analysis of strengthening precipitates in ultrafine Al–Mg–Si alloys

Equal channel angular pressing (ECAP) was carried out on solution annealed samples of Al–Mg–Si–Zr and Al–Mg–Si–Zr–Sc alloys to achieve a substantial grain refinement of the materials. Post ECAP aging was then investigated on the ultrafine grained alloys by DSC and TEM analyses. DSC scans were carried out with heating rates ranging from 5 to 30°C min^–1. Peak identification was performed by the support of literature information and TEM analyses. Precipitation kinetics revealed to be similar for both alloys but the Sc-free alloy showed a recrystallization peak at temperatures ranging from 310 to 340°C, depending on the strain accumulated during ECAP. On the contrary, the Sc-containing alloy showed a greater grain stability. Analyses of peak positions and of activation energies as a function of ECAP passes experienced by the samples revealed large modifications of precipitation kinetics in the ultrafine-grained alloys with respect to the coarse-grained materials.     

Imino Diels–Alder adducts. XII. Two pyrano[3,2‐c]quinolines

The crystal structures of pyrano­quinolines 9‐fluoro‐5‐phenyl‐3,4,4a,5,6,10b‐hexa­hydro‐2H‐pyrano[3,2‐c]quinoline, C₁₈H₁₈FNO, and 9‐methyl‐5‐phenyl‐3,4,4a,5,6,10b‐hexa­hydro‐2H‐pyrano­[3,2‐c]quinoline, C₁₉H₂₁NO, are isomorphous. In both structures, the pyran ring is exo to the six‐membered N‐heterocyclic ring formed in the cyclo­addition step. The torsion angles across the phenyl linkage for the two structures are −91.2 (1) and −88.3 (2)°. The striking feature in both crystal packings is that they do not contain the expected conventional hydrogen bonds, in spite of the presence of good hydrogen‐bonding functionalities. Possible C—H⋯π inter­actions are, however, observed.     

Kinetic C<Subscript>(2)-H</Subscript> exchange study of<Emphasis Type="Italic">Cis</Emphasis>-[(en)<Subscript>2</Subscript>Co(HIm)(enH)]Br<Subscript>4</Subscript> by NMR spectroscopy: Evidence for the acidity of C<Subscript>(2)-H</Subscript> proton

C_(2)-H exchange incis-[(en)₂Co(HIm)(enH)]Br₄ (Im, imidazole; en, ethylenediamine) was studied over a pD range of 9.4 to 10.2 at 60°C where thecis-[(en)₂Co(Him)(enH)]⁴⁺ andcis-[(en)₂Co(HIm)(en)]³⁺ are the species present in significant concentrations.Cis-[(en)₂Co(HIm)(enH)]⁴⁺ has pK_a1 7.86 and pK_a2 9.82 with pK_a1 corresponding to coordinated enH ionization and pK_a2 to ImH ionization. The kinetic data may be interpreted in terms of an intramolecular H-D exchange mechanism, where the “dangling”-ND₂CH₂CH₂ND₂ group acts as a base to remove the imidazole C_(2)-H proton from the coordinated DIm moiety.     

Computation of triple differential cross-sections with the inclusion of exchange effects in atomic K-shell ionization by relativistic electrons for symmetric geometry

The triple differential cross-section for K-shell ionization of silver and copper atoms by relativistic electrons have been computed in the coplanar symmetric geometry with the inclusion of exchange effects following the multiple scattering theory of Das and Seal [1] multiplied by suitable spinors. Present computed results are marginally improved in some cases from the previous computed results [2]. Present results are compared with measured values [3] and with previous computation results [2]. Some other theoretical computational results are also presented here for comparison.      

Amorphous chalcogenide AgSbS2 films prepared by pulsed laser deposition

The pulsed laser deposition technique has been applied to prepare amorphous ternary AgSbS films. The films were prepared from AgSbS₂ bulk glass using a KrF excimer laser. The composition of prepared films according to the results of the energy dispersive X-ray analysis and the Rutherford backscattering was close to bulk one. Optical transmission and spectral dependence of the refractive index proved the good optical quality of the films. The Ar⁺ ion laser dot exposures of the films show a potential applicability of the films as a new type of optical recording material. PACS 78.66.Jg; 81.15.Fg; 81.40.Wx     

Comparative analysis of heterogeneous solid and soft materials by adsorption, NMR and thermally stimulated depolarisation current methods

Structural characterisation of such bio-objects as fibrinogen solution, yeast cells, wheat seeds and bone tissues has been done using two versions of cryoporometry based on the integral Gibbs-Thomson (IGT) equation for freezing point depression of pore liquids and the measurements by ¹H NMR spectroscopy (180-200 < T < 273 K) and the thermally stimulated depolarisation current (TSDC) method (90 < T < 273 K) of structured water. The IGT equation was solved using a self-consisting regularization procedure including the maximum entropy principle applied to the distribution function of pore size (PSD). Both methods give clear pictures of changes in the structural characteristics caused, e.g., by hydration and swelling of wheat seeds and yeast cells, coagulation and interaction of fibrinogen with solid nanoparticles in the aqueous media, and the human bone tissue disease.     

Structure and morphology of laser-ablated WO3 thin films

The structure and surface morphology of WO₃ thin films deposited by a laser-ablation technique have been found to be strongly dependent on the deposition conditions and the nature of the substrate. By precisely controlling the substrate temperature and the oxygen partial pressure, amorphous, polycrystalline, nano-crystalline and iso-epitaxial WO₃ thin films were successfully grown. The structure and surface morphological features of the films from X-ray diffraction and atomic force microscopy data are described in relation to the deposition conditions. PACS 81.15.Fg; 68.55.-a; 68.37.Ps     

Creating, detecting and locating ultracold molecules in a surface trap

Ultracold molecules have been produced by photoassociation of Cs atoms trapped in a mirror magneto-optical trap. The molecules were detected by resonantly enhanced multi-photon ionization followed by time-of-flight mass spectroscopy. The time-of-flight ofatomic and molecular ions was investigated in the presence of a dc bias voltageapplied to the conducting mirror. This technique provides a new tool for determining the distance between the cold molecules and the mirror surface. This revised version was published online in August 2005 with a corrected cover date.