Modelling flow over a backward–facing step using the F.E.M. and the two-equation model of turbulence

Flow over a downstream-facing step is predicted using the F.E.M. A two-equation model of turbulence is employed where the transport of turbulence kinetic energy and dissipation rate are depicted using transport-type equations, i.e. the two-equation model of turbulence. The results obtained are compared with other models and experimental results. Generally, the model was found to be under-predictive with regard to the reattachment length when previous empirical data was used in the transport equations.     

On the evaluation of ion source conditions for optimum sensitivity of chemical ionization

The best operating conditions that yield maximum sensitivity at minimum source pressure have been evaluated for the chemical ionization source in a Kratos MS-25 mass spectrometer. The best reagent gas pressure is shown to be different for each gas and is significantly lower than is usually reported in the literature.     

13C NMR spectra of 1,3,4-thiadiazole/thiadiazoline isomeric pairs

The ¹³C NMR spectra of four pairs of 1,3,4-thiadiazole/thiadiazoline isomers have been recorded using broad band and off-resonance proton decoupling techniques and in the coupled mode. Differences in the chemical shifts of the heterocyclic ring and the carbonyl carbons allow identification of the isomer present. Their IR and UV spectra are in agreement with literature reports for azole/azoline analogues.     

Interpretation of secondary ion mass spectra by means of fingerprint spectra and secondary ion imaging

A passive layer, of several thousand ? thickness, formed on a polycrystalline nickel electrode, has been examined using secondary ion mass spectrometry (SIMS) by spottering with a 5.5 keV, 13μA·cm⁻²,⁴⁰Ar⁺ primary beam. Concentration profiles were detived by monitoring the intensities of atomic and molecular mass peaks as a function of sputtering time (i.e. depth). Nickel was present throughout the layer but not as the element since the relative intensities of the Ni _n ⁺ (n=1, 2, 3, 4) peaks, constituting part of its fingerprint spectrum, differed from those in the fingerprint spectrum of elemental nickel. These values were eventually reached, signifying piercing of the layer and thus providing a means of estimating its thickness. Imaging of⁵⁸Ni⁺ showed the presence of nickel in at least two different modifications in the layer, both with higher Ni⁺ yields than the bulk nickel. Their fractional coverages were estimated from the images taken at various depths. The resulting profile of the Ni⁺ originating from one of these modifications was found to be proportional to the¹⁶O⁻ profile, indicating that these ions originate from the same molecule. This example demonstrates the advantage of combining different SIMS modes (viz. depth profiles, fingerprint spectra and imaging) in tackling certain analytical problems.     

Searches for B0 decays to combinations of two charmless isoscalar mesons

We search for B meson decays into two-body combinations of eta, eta', omega, and phi mesons from 89 x 10(6) BB pairs collected with the BABAR detector at the PEP-II asymmetric-energy e+e- collider at SLAC. We find the branching fraction B(B0-->etaomega)=(4.0(+1.3)(-1.2)+/-0.4)x10(-6) with a significance of 4.3 sigma. For the other decay modes we set the following 90% confidence level upper limits on the branching fractions, in units of 10(-6): B(B0-->etaeta)<2.8, B(B0-->etaeta')<4.6, B(B0-->eta'eta')<10, B(B0-->eta'omega)<2.8, B(B0-->etaphi)<1.0, B(B0-->eta'phi)<4.5, and B(B0-->phiphi)<1.5.     

Sweet success: Ionic liquids derived from non-nutritive sweeteners

The anions of the sweeteners saccharin and acesulfame form ionic liquids when paired with a variety of organic cations.     

Evidence for the rare decay B-->K*l+l- and measurement of the B-->Kl+l- branching fraction

We present evidence for the flavor-changing neutral current decay B-->K*l+l- and a measurement of the branching fraction for the related process B-->K l+l-, where l+l- is either an epsilon+epsilon- or a mu+mu- pair. These decays are highly suppressed in the standard model, and they are sensitive to contributions from new particles in the intermediate state. The data sample comprises 123 x 10(6) Upsilon(4S)-->B(-)B decays collected with the BABAR detector at the SLAC PEP-II epsilon+epsilon- storage ring. Averaging over K(*) isospin and lepton flavor, we obtain the branching fractions B(B-->Kl+l-)=(0.65(+0.14)(-0.13)+/-0.04)x10(-6) and B(B-->K*l+l-)=(0.88(+0.33)(-0.29)+/-0.10)x10(-6), where the uncertainties are statistical and systematic, respectively. The significance of the B-->Kl+l- signal is over 8sigma, while for B-->K*l+l- it is 3.3sigma.     

Predicting crystal structures with data mining of quantum calculations

Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction.     

Solid-state glycation of beta-lactoglobulin monitored by electrospray ionisation mass spectrometry and gel electrophoresis techniques

Glycation of beta-lactoglobulin (beta-Lg) with either lactose or galactose in a solid-state medium was monitored using gel electrophoresis techniques and liquid chromatography coupled to electrospray ionisation mass spectrometry (LC/ESI-MS). The kinetics of glycation monitored by SDS polyacrylamide gel electrophoresis showed a molecular weight increase over time of the beta-Lg bands for both sugars, but no significant amounts of aggregated proteins were observed. The isoelectric point of the protein, observed by isoelectric focusing gel electrophoresis, was dramatically affected by galactosylation. LC/MS measurements of beta-Lg variants A and B, over the whole glycation reaction time, showed a larger extent of glycation with galactose (from 4 up to 22 adducts) as compared with lactose (from 0 up to 14 adducts), and confirmed that early Maillard reaction products were the main species observed. Based on the relative abundances obtained from the deconvoluted mass spectra after a 8 h 15 min incubation time at 60 degrees C, the mean values of lactose and galactose molecules bound to the protein species were calculated to be 10.4 and 17.9, and 10.5 and 18.6, for variants A and B, respectively. Furthermore, the charge state distribution data obtained by ESI-MS was studied using different methanol percentages, and indicated that adduct formation with lactose, but more significantly galactose, tends to improve the stability properties of the native protein towards denaturation.     

Structure-activity relationship of new octaethylporphyrin-based benzochlorins as photosensitizers for photodynamic therapy

An in vitro and in vivo structure-activity relationship study was carried out on a series of benzochlorins with variable lipophilicity. The structural features evaluated in this study include the length of the alkyl or fluoroalkyl groups attached to the six-member exocyclic ring either by an ether or by a carbon-carbon bond. In preliminary in vitro (radiation-induced fibrosarcoma [RIF] cells) and in vivo screening (C3H mice, bearing RIF tumors), all Zn (II) benzochlorins were found to be effective. However, benzochlorins bearing alkyl groups with carbon-carbon bonds showed enhanced efficacy compared with the related alkyl ether analogs. A comparative intracellular localization study of the newly synthesized benzochlorins with Rhodamine-123 indicated that the effective photosensitizers localize in mitochondria, and a displacement study with PK11195 showed their partial affinity for the peripheral benzodiazepine receptor (PBR). Interestingly, compared with the Zn(II) benzochlorin that was found to be quite effective in vivo, the corresponding free-base analog produced less photosensitizing activity and was found to localize in lysosomes. A comparative study with dansyl-proline confirmed the binding of the effective benzochlorins to Site II of human serum albumin (HSA). However, no direct correlation was observed between the binding constant values (to HSA or to PBR) of benzochlorins and their photosensitizing ability.