A quasi-optimal convergence result for fracture mechanics with XFEM

The aim of this Note is to give a convergence result for a variant of the eXtended Finite Element Method (XFEM) on cracked domains using a cut-off function to localize the singular enrichment area. The difficulty is caused by the discontinuity of the displacement field across the crack, but we prove that a quasi-optimal convergence rate holds in spite of the presence of elements cut by the crack. The global linear convergence rate is obtained by using an enriched linear finite element method. To cite this article: E. Chahine et al., C. R. Acad. Sci. Paris, Ser. I 342 (2006).     

Synthesis of bis(amidoxime)s and evaluation of their properties as uranyl-complexing agents

Uranium pollution involves high toxicity and radioactivity and, therefore, constitutes a grave threat to human health and the environment. Chelation is an effective method for sequestering uranium. It is well known that chelators based on oxime groups are able to complex uranyl cations efficiently. To this end, various bis(amidoxime)s were synthesized by reaction of hydroxylamine with the corresponding dinitriles. In these compounds the amidoximes are separated by chains of various lengths, some including a heterocycle (pyridine or 1,3,5-triazine). The abilities of these bis(amidoxime)s to complex uranyl cation in water were evaluated by determining their affinity constants and thermodynamic parameters by means of Isothermal Titration Calorimetry (ITC). DFT calculations were also performed, to determine the optimum structures of the complexes formed between uranyl cations and the oximate groups. A tetrakis(amidoxime), also synthesized in this work, shows good affinity for uranium, and a single molecule is able chelate several uranyl cations. These results are of importance for the remediation of uranium-polluted wastewaters, and open up several perspectives for the design and synthesis of new amidoxime compounds.     

Adsorption of nitrogen on granular activated carbon: experiment and modeling

A carbon adsorbent was produced and used to volumetrically measure nitrogen adsorption isotherms from 93 to 298 K and up to 7 MPa. The isosteric heat of adsorption was determined to range between -9.5 and -16 kJ/mol. The excess adsorption isotherms were modeled using an approach based on a modified Dubinin-Astakhov adsorption model, adapted for excess adsorption, which provided an accurate fit for all supercritical isotherms. An expression for the differential energy of adsorption as a function of pressure was developed using the Dubinin-Astakhov isotherm. The energy of adsorption for the isotherms measured was found to range from -8 to -15 kJ/mol as a function of pressure.     

Concise Synthesis of the Antiplasmodial Isocyanoterpene 7,20‐Diisocyanoadociane

The flagship member of the antiplasmodial isocyanoterpenes, 7,20‐diisocyanoadociane (DICA), was synthesized from dehydrocryptone in 10 steps, and in 13 steps from commercially available material. Our previous formal synthesis was reengineered, leveraging only productive transformations to deliver DICA in fewer than half the number of steps of our original effort. Important contributions, in addition to the particularly concise strategy, include a solution to the problem of axial nucleophilic methylation of a late‐stage cyclohexanone, and the first selective synthesis and antiplasmodial evaluation of the DICA stereoisomer with both isonitriles equatorial.     

Frustration and hydrophobicity interplay in protein folding and protein evolution

A lattice model is used to study mutations and compacting effects on protein folding rates and folding temperature. In the context of protein evolution, we address the question regarding the best scenario for a polypeptide chain to fold: either a fast nonspecific collapse followed by a slow rearrangement to form the native structure or a specific collapse from the unfolded state with the simultaneous formation of the native state. This question is investigated for optimized sequences, whose native state has no frustrated contacts between monomers, and also for mutated sequences, whose native state has some degree of frustration. It is found that the best scenario for folding may depend on the amount of frustration of the native structure. The implication of this result on protein evolution is discussed.     

Storage of hydrogen on single-walled carbon nanotubes and other carbon structures

The sorption of hydrogen on carbon structures and nanostructures offers a way to reduce the storage pressure of hydrogen with respect to compression storage while achieving interesting gravimetric storage densities. The most readily available carbon structures, activated carbons, can achieve reproducible, high gravimetric storage densities under cryogenic operating conditions: 5–6% at 35 bar and 77 K, in excess of the normal density that would be present in the pore volume under compression at the same temperature and pressure. We discuss and compare the adsorption of hydrogen on high specific surface activated carbons, nanofibres and nanotubes from experimental and theoretical considerations. In particular, we present gravimetric and volumetric hydrogen sorption measurements on single-walled carbon nanotubes (SWNTs) at (1 bar, 77 K) and (1 bar, 295 K) within the context of our ongoing work on the storage of hydrogen on activated carbon and carbon nanostructures. BET surface area and XRD characterization results on SWNTs are also presented. The experiments were performed on as received, chemically treated and metal-incorporated SWNT samples. Hydrogen sorption capacities measured on treated samples ranged from 0 to about 1 wt.% at 1 bar and 295 K and reached about 4 wt.% at 1 bar and 77 K. Our results show that under certain conditions, SWNTs have better hydrogen uptake performance than large surface area activated carbons. PACS 81.07.de; 81.05.Uw; 68.43.h     

Notion de longueur efficace pour la détermination de la réflexion de la houle par un obstacleNotion of effective length for the determination of the swell reflection by an obstacle

This study concerns the reflection of the swell by a set of identical steps. In the frame work of potential theory, the introduction of the evanescent modes brings us to the resolution of an algebraic system of (2M+2)(2N+1) equations where M is the number of evanescent modes and N designates the number of steps. We show that when the length of each step is replaced by the effective length, the calculation of the reflection coefficient can be made through a simple recursive relation without the introduction of the evanescent modes. To cite this article: S. Naasse et al., C. R. Mecanique 330 (2002) 9–12     

Synthesis and evaluation of 3-acyltetronic acid-containing metal complexing agents

Potential metal chelators containing one or several acyltetronic acid moieties were prepared from cyclic or acyclic amines and polyamines, and from bis(phenols) by reaction with 1–4 equiv of 3-bromoacetyltetronic acid in the presence of potassium carbonate. The affinity constants of the chelating agents for toxic metallic cations Cd²⁺, Cs⁺, and Pb²⁺ and for dimethylarsinic acid were measured, at pH 7.5 and 9.3. Compound 4, an acyclic triamine containing four acyltetronic moieties, was found to complex efficiently all the tested species.