Performances catalytiques de faujasites Y échangées par des cations de Ce3+, La3+, UO22+, Co2+, Sr2+, Pb2+, Tl+ et NH4+ dans la réaction de dismutation du toluène

The catalytic performance of exchanged Y faujasites by Ce³⁺, La³⁺, UO₂²⁺, Co²⁺, Sr²⁺, Pb²⁺, Tl⁺ and NH₄⁺ ions were studied in a disproportionation reaction in the gaseous phase. It was shown that total acidity generated by exchanged ions is responsible of the catalytic activity. Rare earths (cerium, lanthanum and uranium) catalysts have appreciable performance and allowed one to obtain an important xylenes proportion at 400 to 450 °C. The decrease of xylenes and trimethylbenzenes proportion in studied catalysts shows the implication of xylenes in toluene disproportionation reaction.     

Utilisation de matériaux à base d’argiles modifiées dans la conversion du toluène

Clay materials, montmorillonite from Maghniya deposits (Algeria), were used as an acidic catalyst in toluene conversion. Toluene disproportionation reaction in gaseous phase was used. These clays were modified by ion exchange with uranyl ions UO₂²⁺. The surface acidity of catalysts was determined by the stepwise desorption technique (STD) of probe molecules using butylamine and ammonia. Thus, total acidity and distribution of the acidity strength were determined. The results show that materials presented an appreciable total acidity and catalytic activity in studied reaction. The acidity strength of catalysts due to UO₂²⁺ ions was kept at a temperature of 550 °C. A relationship was found between the catalytic activity and acidity strength generated by the introduction of uranyl ions in the clay structure.     

Ab initio study of the structural,electronic, elastic and magnetic properties of Cu2GdIn,Ag2GdIn and Au2GdIn

We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu₂GdIn, Ag₂GdIn and Au₂GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X₂GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.     

Réactivité des cinnamoyl-3 pyrones-2 vis à vis des amines primaires

The reaction of primary amines (methylamine, isopropylamine, benzylamine) in neutral medium, on 3-cinnamoyl-2-pyrones gave 7-amino-3,5-dioxo-l,6-octadienes 2 . The formation of these compounds is presumed to occur via nucleophilic attack of amines with a ring opening reaction followed by decarboxylation. Their structures were determined unambiguously by ¹H, ¹³C nmr spectroscopy, elemental analysis and mass spectrometry.     

Activated sulfahydantoin as Boc-glycine enolate equivalent: highly diastereoselective α-hydroxyalkylation and application to the synthesis of aldopentonate analogues

N-Boc-activated sulfahydantoin can be seen as glycine enolate equivalent. It appeared as a convenient starting material for the stereocontrolled preparation of threonine homologues through an alkaline syn aldolization involving a Boc migration. The methodology allowed the one-pot preparation of constrained analogues of polyoxamic acid.     

A New modelling strategy for phase-change heat transfer in turbulent interfacial two-phase flow

The paper presents a modelling strategy for phase-change heat transfer in turbulent interfacial two-phase flow. The computational framework is based on interface tracking ITM (level set approach), combined with large-scale prediction of turbulence, a new methodology known as Large-Eddy & Interface Simulation (LEIS), where super-grid scale turbulence and interfaces are directly solved, whereas the sub-scale parts are modelled. Because steady-state flow conditions are difficult to attain, recourse is made of the Very Large-Eddy Simulation (V-LES) instead of LES, where the flow-dependent cut-off filter is larger and independent from the grid. The computational approach is completed by a DNS-based interfacial phase-change heat transfer model built within the Surface Divergence (SD) theory. The original SD model is found to return better results when modified to account for scale separation, i.e. to segregate low-Re from high-Re number flow portions in the same flow. The model was first validated for an experiment involving a smooth to wavy turbulent, stratified steam-water flow in a 2D channel (Lim et al., 1984, Condensation measurement of horizontal concurrent steam-water flow, ASME J. Heat Transfer 106, 425–432.), revealing that the original SD model performs better for high interfacial shear rates. This screening phase also demonstrated that the most critical issue is the accurate prediction of the interfacial shear using ITM. The model was then applied successfully to predict condensing steam in the event of emergency core cooling in a Pressurized Water Reactor (PWR), where water is injected into the cold leg during a postulated loss-of-coolant-accident. The simulation results agree fairly well with the COSI (short for COndensation at Safety Injections) data (Janicot and Bestion, 1993, Condensation modelling for ECC injection, Nucl. Eng. Des. 145, 37–45).     

Computational investigation of enol/keto chloramphenicol with β-cyclodextrin

PM3 and ONIOM2 were carried out to investigate the structures and properties for the inclusion complexes of chloramphenicol tautomers into β-cyclodextrin (at 1:1 stoichiometry). Two possible orientations into host cavity were considered for both enol and keto chloramphenicol. The PM3 results gives that B orientation is more preferred for enol and keto form, the preference is of 0.63 and 1.67 kcal/mol respectively. This preference is greater in the case of ONIOM2 calculations. Finally, the chemical shifts (ppm) of free and complexed chloramphenicol were calculated at B3LYP/6-31G(d) by (GIAO method) and compared with experimental data taken from the literature.