Viscous waves and wave-structure interaction in a tank using adapting quadtree grids

Viscous waves and waves over a submerged cylinder in a stationary tank are simulated using a volume-of-fluid numerical scheme on adaptive hierarchical grids. A high resolution interface-capturing method is used to advect the free surface interface and the Navier–Stokes equations are discretised using finite volumes with collocated primitive variables and solved using a Pressure Implicit with Splitting of Operators (PISO) algorithm. The cylinder is modelled by using the technique of Cartesian cut cells. Results of flow of a single fluid past a cylinder at Reynolds number Re=100 are presented and found to agree well with experimental and other numerical data. Viscous free surface waves in a tank are simulated using uniform and quadtree grids for Reynolds numbers in the range from 2 to 2000, and the results compared against analytical solutions where available. The quadtree-based results are of the same accuracy as those on the equivalent uniform grids, and retain a sharp interface at the free surface while leading to considerable savings in both storage and CPU requirements. The nonlinearity in the wave is investigated for a selection of initial wave amplitudes. A submerged cylinder is positioned in the tank and its influence on the waves as well as the hydrodynamic loading on the cylinder is investigated.     

Vibrationally quantum-state-specific dynamics of the reactions of CN radicals with organic molecules in solution

The dynamics of reactions of CN radicals with cyclohexane, d(12)-cyclohexane, and tetramethylsilane have been studied in solutions of chloroform, dichloromethane, and the deuterated variants of these solvents using ultraviolet photolysis of ICN to initiate a reaction. The H(D)-atom abstraction reactions produce HCN (DCN) that is probed in absorption with sub-picosecond time resolution using ～500 cm(-1) bandwidth infrared (IR) pulses in the spectral regions corresponding to C-H (or C-D) and C≡N stretching mode fundamental and hot bands. Equivalent IR spectra were obtained for the reactions of CN radicals with the pure solvents. In all cases, the reaction products are formed at early times with a strong propensity for vibrational excitation of the C-H (or C-D) stretching (v(3)) and H-C-N (D-C-N) bending (v(2)) modes, and for DCN products there is also evidence of vibrational excitation of the v(1) mode, which involves stretching of the C≡N bond. The vibrationally excited products relax to the ground vibrational level of HCN (DCN) with time constants of ～130-270 ps (depending on molecule and solvent), and the majority of the HCN (DCN) in this ground level is formed by vibrational relaxation, instead of directly from the chemical reaction. The time-dependence of reactive production of HCN (DCN) and vibrational relaxation is analysed using a vibrationally quantum-state specific kinetic model. The experimental outcomes are indicative of dynamics of exothermic reactions over an energy surface with an early transition state. Although the presence of the chlorinated solvent may reduce the extent of vibrational excitation of the nascent products, the early-time chemical reaction dynamics in these liquid solvents are deduced to be very similar to those for isolated collisions in the gas phase. The transient IR spectra show additional spectroscopic absorption features centered at 2037 cm(-1) and 2065 cm(-1) (in CHCl(3)) that are assigned, respectively, to CN-solvent complexes and recombination of I atoms with CN radicals to form INC molecules. These products build up rapidly, with respective time constants of 8-26 and 11-22 ps. A further, slower rise in the INC absorption signal (with time constant >500 ps) is attributed to diffusive recombination after escape from the initial solvent cage and accounts for more than 2/3 of the observed INC.     

Numerical simulation of fluid flows using an unstructured finite volume method with adaptive tri‐tree grids

A tri‐tree grid generation procedure is developed together with a finite volume method on the unstructured grid for solving the Navier–Stokes equations. A hierarchic numbering system for the data structure is used. The grid is adapted by adding and removing cell elements dependent on the vorticity magnitude. A special treatment is developed to ensure good quality triangular elements around the cylinder boundary. The adopted finite volume method is based on the cell‐centred scheme. The pressure–velocity coupling is treated using the SIMPLE algorithm. A modified QUICK scheme for unstructured grids is derived. The developed method is used to simulate the flow past a single and multiple cylinders at low Reynolds number. The obtained results are in good agreement with the published data. Copyright © 2002 John Wiley & Sons, Ltd.     

<Emphasis Type="Italic">N</Emphasis>-arachidonoyl glycine,an abundant endogenous lipid,potently drives directed cellular migration through GPR18, the putative abnormal cannabidiol receptor

Background  

Microglia provide continuous immune surveillance of the CNS and upon activation rapidly change phenotype to express receptors that respond to chemoattractants during CNS damage or infection. These activated microglia undergo directed migration towards affected tissue. Importantly, the molecular species of chemoattractant encountered determines if microglia respond with pro- or anti-inflammatory behaviour, yet the signaling molecules that trigger migration remain poorly understood. The endogenous cannabinoid system regulates microglial migration via CB₂ receptors and an as yet unidentified GPCR termed the 'abnormal cannabidiol' (Abn-CBD) receptor. Abn-CBD is a synthetic isomer of the phytocannabinoid cannabidiol (CBD) and is inactive at CB₁ or CB₂ receptors, but functions as a selective agonist at this G_i/o-coupled GPCR. N-arachidonoyl glycine (NAGly) is an endogenous metabolite of the endocannabinoid anandamide and acts as an efficacious agonist at GPR18. Here, we investigate the relationship between NAGly, Abn-CBD, the unidentified 'Abn-CBD' receptor, GPR18, and BV-2 microglial migration.     

Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene

The torsional motions of jet-cooled 1,4-bis(phenylethynyl)benzene (BPEB), a prototype molecular wire, were studied using cavity ring-down spectroscopy in the first UV absorption band (316-321 nm). The torsional spectrum of 1,4-bis(phenylethynyl)-2,3,5,6-tetradeuteriobenzene was also recorded in the gas phase. Both spectra were successfully simulated using simple cosine potentials to describe the torsional motions. The ground-state barrier to rotation was estimated to be 220-235 cm(-1), which is similar to that of diphenylacetylene (tolane). Complementary DFT calculations were found to overestimate the torsional barrier.     

Anisotropy dispersion in (CoCrPt)1−x(SiO2)x perpendicular recording media

The distribution of easy axis orientation in perpendicular media is of technological importance because it affects the value of S^* (see Fig. 1), which quantifies the switching field distribution (SFD) and hence partially determines the data density achievable on a given medium. The distribution is controlled by the crystallographic orientation of grains and factors such as intergranular exchange and dipolar coupling. Due to strong demagnetising fields in the perpendicular orientation, traditional measurements of remanence as a function of angle are difficult to interpret and have required the use of large-scale computational models. In this work we have utilised the variation of coercivity H_C with angle, which has the advantage that at H_C the global demagnetising field is zero. Additionally, since such materials follow essentially the Stoner–Wohlfarth mode of reversal, the variation of H_C with angle, H_C(θ), is much greater than that for the remanence. We find that for (CoCrPt)_1−x(SiO₂)_x, where the level of exchange coupling is controlled, the distribution of magnetic easy axes is narrower when the exchange coupling is reduced, but dipolar coupling between the grains is strong and affects the magnetisation reversal significantly.     

On the Smith normal form of a skew‐symmetric d‐optimal design of order

We show that the Smith normal form of a skew‐symmetric D ‐optimal design of order is determined by its order. Furthermore, we show that the Smith normal form of such a design can be written explicitly in terms of the order , thereby proving a recent conjecture of Armario. We apply our result to show that certain D ‐optimal designs of order are not equivalent to any skew‐symmetric D ‐optimal design. We also provide a correction to a result in the literature on the Smith normal form of D ‐optimal designs.     

Exafs for studying corrosion of glass surfaces

The technique of glancing angle EXAFS is introduced and applied to the study of aqueous corrosion at the surface of sodium borosilicate glass. In particular, the structural roles of iron and uranium are compared at loadings typical for nuclear waste disposal. The structural chemistry observed at the surface is rich in detail and adds considerably to the qualitative picture for the leaching of oxide glasses obtained from conventional surface analytical probes. Both metald migrate to the surface as corrosion progresses, iron more rapidly than uranium. There is evidence for mineralisation of the modifiers at the surface following leaching and, in the case of uranium, as a result of polishing. Indeed the uranyl configuration of U⁶⁺ is particularly sensitive to changes just beyond the oxygen ligand. Wet and dry surfaces can be distinguished and square planar clustering can be identified. The sequence of events is interpreted in terms of ion migration and water infusion taking place along percolation channels within the borosilicate network.