Portable and Automatic Mössbauer Analysis

A portable Mössbauer spectrometer, developed for extraterrestrial applications, opens up new industrial applications of MBS. But for industrial applications, an available tool for fast data analysis is also required, and it should be easy to handle. The analysis of Mössbauer spectra and their parameters is a barrier for the popularity of this wide-applicable spectroscopic technique in industry. Based on experience, the analysis of a Mössbauer spectrum is time-consuming and requires the dedication of a specialist. However, the analysis of Mössbauer spectra, from the fitting to the identification of the sample phases, can be faster using by genetic algorithms, fuzzy logic and artificial neural networks. Industrial applications are very specific ones and the data analysis can be performed using these algorithms. In combination with an automatic analysis, the Mössbauer spectrometer can be used as a probe instrument which covers the main industrial needs for an on-line monitoring of its products, processes and case studies. Some of these real industrial applications will be discussed.     

Simple, expedient methods for the determination of water and electrolyte contents of cellulose solvent systems

The concentrations of water, W, and electrolytes present in solutions of LiCl in N,N-dimethylacetamide, LiCl/DMAc, and of tetrabutylammonium fluoride. x-hydrate in DMSO, TBAF.xW/DMSO can be accurately and expediently determined by three independent methods, UV–vis, FTIR and EMF measurement. The first relies on the use of solvatochromic probes whose spectra are sensitive to solution composition. It is applicable to W/LiCl/DMAc solutions but not to TBAF.xW/DMSO, because the charge-transfer complex bands of the probes are suppressed by strong interactions with the latter electrolyte. Integration of ν_OH band of water may be employed in order to determine [W], hence [electrolyte] by weight difference. EMF measurement uses ion-selective electrodes in order to determine [electrolyte], hence [W] by weight difference. Results of the latter method were in excellent agreement with those of FTIR. The reason for the failure of Karl Fischer titration is addressed, and the relevance of the results obtained to functionalization of cellulose under homogenous solution conditions is briefly commented on.     

Studies aimed at the synthesis of morphine V an economic approach to (±)-reticuline from 3,4-dihydropapaverine

Regioselective demethylation of 3,4-dihydropapaveraldine ($\text{2}$a) at 7 and 3' positions affords a properly substituted diphenolic key intermidiate ($\text{2}$d) for the synthesis of reticuline and N-norreticuline.     

Likelihood Ratio Processes for Markovian Particle Systems with Killing and Jumps

We consider Markov processes built from pasting together pieces of strong Markov processes which are killed at a position dependent rate and connected via a transition kernel. We give necessary and sufficient conditions for local absolute continuity of probability laws for such processes on a suitable path space and derive an explicit formula for the corresponding likelihood ratio process. The main tool is the consideration of the process between successive jumps – what we call ‘elementary experiments’ – and criteria for absolute continuity of laws of the process there. We apply our results to systems of branching diffusions with interactions and immigrations. This revised version was published online in June 2006 with corrections to the Cover Date.     

Some applications of polarized inelastic neutron scattering in magnetism

A brief account of applications of polarized inelastic neutron scattering in condensed matter research is given. We show that full polarization analysis is the only tool allowing to discriminate unambiguously between different magnetic modes in various magnetic materials. We show by means of recent results in the Heisenberg ferromagnet EuS that the effects of dipolar interactions can be studied on a microscopic scale. Moreover, we have found for the first time indications for the divergence of the longitudinal fluctuations belowT _c. In the itinerant antiferromagnet chromium we demonstrate that the dynamics of the longitudinal and transverse excitations are very different, resolving a long standing puzzle concerning the slope of their dispersion. Finally, we show that a measurement of the polarization-dependent part of the cross section of non-centrosymmetric MnSi proves directly that the chirality of the magnetic fluctuations is left-handed.     

A virtual boundary method with improved computational efficiency using a multi‐grid method

The flow around spherical, solid objects is considered. The boundary conditions on the solid boundaries have been applied by replacing the boundary with a surface force distribution on the surface, such that the required boundary conditions are satisfied. The velocity on the boundary is determined by extrapolation from the flow field. The source terms are determined iteratively, as part of the solution. They are then averaged and are smoothed out to nearby computational grid points. A multi‐grid scheme has been used to enhance the computational efficiency of the solution of the force equations. The method has been evaluated for flow around both moving and stationary spherical objects at very low and intermediate Reynolds numbers. The results shows a second order accuracy of the method both at creeping flow and at Re=100. The multi‐grid scheme is shown to enhance the convergence rate up to a factor 10 as compared to single grid approach. Copyright © 2004 John Wiley & Sons, Ltd.     

Three-dimensional structure of Saccharomyces cerevisiae inorganic pyrophosphatase complexed with cobalt and phosphate ions

Crystals of Saccharomyces cerevisiae inorganic pyrophosphatase suitable for X-ray diffraction study were grown by cocrystallization of the enzyme with cobalt chloride and imidodiphosphate. Saccharomyces cerevisiae is a metal-dependent enzyme which catalyzes hydrolysis of inorganic pyrophosphate to orthophosphate. The three-dimensional structure of this enzyme was solved by the molecular-replacement method and refined at 1.8 Å resolution to an R factor of 19.5%. Cobalt and phosphate ions were revealed in the active centers of both identical subunits (A and B) of the pyrophosphatase molecule. In subunit B, a water molecule was found between two cobalt ions. It is believed that this water molecule acts as an attacking nucleophile in the enzymatic cleavage of the pyrophosphate bond. It was demonstrated that cobalt ions and a phosphate group occupy only part of the potential binding sites (two chemically identical and crystallographically independent subunits have different binding sites). The arrangement of ligands and the structure of the nucleophile-binding site are discussed in relation to the mechanism of action of the enzyme and the nature of the metal activator.     

A Lieb-Thirring Bound for a Magnetic Pauli Hamiltonian

A Lieb-Thirring-Sobolev type inequality for Pauli Hamiltonians with magnetic fields is derived. The bound is in terms of an effective field, whose energy is comparable to that of the magnetic field itself. An application to the stability of matter in magnetic fields is given. Received: 19 September 1996 / Accepted: 3 January 1997