Accurate lifetime measurements of the 2p 3d 1 D 0 and 2p 3d 3 P 2 0 levels in N II with the beam-foil-laser method

We have obtained accurate values for the radiative lifetimes of the 2p 3d ¹ D ⁰ and 2p 3d ³ P ₂ ^o levels in NII by the cascade-free beam-foil-laser spectroscopy method. Our results are (2p 3d ¹ D ⁰)=0.346±0.012 ns and (2p 3d ³ P ₂ ^o )=0.457±0.020 ns. Comparison of these results with experimental and recent theoretical lifetimes reported previously is also made.Senior Research Associate of the Belgian FNRS     

FTIR and ab initio study of the 1/1 complex between water and carbon dioxide in solid nitrogen

Infrared spectra of the 1/1 complex between water and carbon dioxide isolated in a nitrogen matrix are reported. Isotopic substitution of water (HOD, D2O) suggests the existence of two very weak complexes with a nearly T-shaped structure where the C atom is bonded to the water oxygen: one of C2v symmetry and another one of Cs symmetry, in which a slight distortion results in a very weak interaction between one hydrogen atom of water and one oxygen atom of carbon dioxide. This result is supported by force constant calculations, consistent with a double, symmetrical, and unsymmetrical force field, and ab initio calculations. At the MP2/aug-cc-PVTZ level corrected from basis set superposition error the C2v structure is a saddle point with an imaginary frequency for H2O rocking, in contrast to a Cs structure, which would have nonequivalent hydrogen atoms. Nevertheless, the energies of both structures, with a stabilization energy of 1.97 kcal mol-1, differ by less than 0.01 kcal mol-1 from each other. A comparison of calculated and observed frequency shifts allows us to suggest the presence in the matrix of both C2v and Cs complexes.     

In situ measurement of transuranics using a calcium fluoride scintillation detection system

A prototype scintillation spectrometer capable of measuring low energy photons from transuranic elements in groundwater has been developed for in situ applications. The detector is a CaF₂ (Eu) crystal enclosed in a stainless steel casing with a 19 mg·cm^-2 stainless steel entrance window. Evaluation of the system was performed in the laboratory by submersing the probe into a number of aqueous solutions containing varying concentrations of ²⁴¹Am in a simulated well environment. Spectra obtained had easily discernible peaks associated with the low energy L X-rays and the 60 keV gamma-ray photopeak of ²⁴¹Am.     

Hyphenated techniques for speciation of Se in in vitro gastrointestinal digests of Saccharomyces cerevisiae

A method was developed allowing the separation, detection and identification of Se species extracted from yeast supplements during simulated digestion processes. The in vitro gastric and intestinal digests were studied for their Se compounds by successive high-performance liquid chromatography–inductively coupled plasma mass spectrometry (HPLC-ICP-MS) and high-performance liquid chromatography–electrospray tandem mass spectrometry (HPLC-ES-MS-MS) analyses. The conditions for the separation were chosen as to be compatible with both ICP-MS and ES-MS-MS detection. HPLC-ICP-MS was used to screen the extracts for their Se content. By means of HPLC-ES-MS-MS, the compounds extracted were identified on-line according to their retention time, m/z of the molecular ion and the presence of typical product ions. From these results, it was clear that the main compound extracted by both gastric and intestinal fluid was Se-methionine, which was also the main Se compound extracted by proteolytic digestion from the yeast supplements. Two other minor compounds could be identified as Se-cystine and Se(O)-methionine, a degradation product of Se-methionine.     

Simulation of human ischemic stroke in realistic 3D geometry

In silico research in medicine is thought to reduce the need for expensive clinical trials under the condition of reliable mathematical models and accurate and efficient numerical methods. In the present work, we tackle the numerical simulation of reaction–diffusion equations modeling human ischemic stroke. This problem induces peculiar difficulties like potentially large stiffness which stems from the broad spectrum of temporal scales in the nonlinear chemical source term as well as from the presence of steep spatial gradients in the reaction fronts, spatially very localized. Furthermore, simulations on realistic 3D geometries are mandatory in order to describe correctly this type of phenomenon. The main goal of this article is to obtain, for the first time, 3D simulations on realistic geometries and to show that the simulation results are consistent with those obtain in experimental studies or observed on MRI images in stroke patients.For this purpose, we introduce a new resolution strategy based mainly on time operator splitting that takes into account complex geometry coupled with a well-conceived parallelization strategy for shared memory architectures. We consider then a high order implicit time integration for the reaction and an explicit one for the diffusion term in order to build a time operator splitting scheme that exploits efficiently the special features of each problem. Thus, we aim at solving complete and realistic models including all time and space scales with conventional computing resources, that is on a reasonably powerful workstation. Consequently and as expected, 2D and also fully 3D numerical simulations of ischemic strokes for a realistic brain geometry, are conducted for the first time and shown to reproduce the dynamics observed on MRI images in stroke patients. Beyond this major step, in order to improve accuracy and computational efficiency of the simulations, we indicate how the present numerical strategy can be coupled with spatial adaptive multiresolution schemes. Preliminary results in the framework of simple geometries allow to assess the proposed strategy for further developments.     

Bulk analysis by IR laser ablation inductively coupled plasma atomic emission spectrometry

Two laser ablation systems dedicated to bulk analysis were evaluated for steel and PVC samples, using inductively coupled plasma atomic emission spectrometry detection. These systems were characterized by the use of a Nd:YAG laser operating at 1064 nm, the absence of observation device and a large laser spot size. The 1064 nm wavelength was selected to avoid the use of frequency-multiplying optics, and to be less critical to the sampling position. Calibration graphs and limits of detection are given for both types of materials. LODs were in the range 3–120 μg/g for steel, and in the range 0.07–15 μg/g for PVC. In the case of steel samples, similar calibration graph slopes were obtained between polished and unpolished samples.