Deoxyribonucleic Acid and Bovine Serum Albumin Interaction with the Asymmetric Schiff Base Ligand and Its Molybdenum (VI) Complex: Multi Spectroscopic and Molecular Docking Studies

The interaction of an asymmetric Schiff base ligand derived from allylamine and 2,3-dihydroxybenzaldehyde and its molybdenum (VI) complex with deoxyribonucleic acid (DNA) and bovine serum albumin (BSA) were studied using spectroscopic and molecular docking methods. The spectroscopic results revealed that the DNA and BSA affinity for binding the Mo(VI) complex is greater than its ligand. Furthermore, the molecular docking calculations showed that H-bond, hydrophobic, π-π and π-cation interactions had the dominant roles in the stability of the compound-BSA complexes. The DNA interaction results suggested that the compounds interacted with DNA by the groove binding mechanism.     

Boundary Perturbations Due to the Presence of Small Linear Cracks in an Elastic Body

In this paper, Neumann cracks in elastic bodies are considered. We establish a rigorous asymptotic expansion for the boundary perturbations of the displacement (and traction) vectors that are due to the presence of a small elastic linear crack. The formula reveals that the leading order term is ε ² where ε is the length of the crack, and the ε ³-term vanishes. We obtain an asymptotic expansion of the elastic potential energy as an immediate consequence of the boundary perturbation formula. The derivation is based on layer potential techniques. It is expected that the formula would lead to very effective direct approaches for locating a collection of small elastic cracks and estimating their sizes and orientations.     

Modeling the Chlorides Transport in Cementitious Materials By Periodic Homogenization

In this work, we develop a macroscopic model for diffusion–migration of ionic species in saturated porous media, based on periodic homogenization. The prior application is chloride transport in cementitious materials. The dimensional analysis of Nernst–Planck equation lets appear dimensionless numbers characterizing the ionic transfer in porous media. Using experimental data, these dimensionless numbers are linked to the perturbation parameter ${\varepsilon}$ . For a weak-imposed electrical field, or in natural diffusion, the asymptotic expansion of Nernst–Planck equation leads to a macroscopic model coupling diffusion and migration at the same order. The expression of the homogenized diffusion coefficient only involves the geometrical properties of the material microstructure. Then, parametric simulations are performed to compute the chloride diffusion coefficient through different complexity of the elementary cell to go on as close as possible to experimental diffusion coefficient of the two cement pastes tested.     

Mixed convection cooling of a heated circular cylinder by laminar upward-directed slot jet impingement

An experimental and numerical study has been carried out to investigate the heat transfer characteristics of a horizontal circular cylinder exposed to a slot jet impingement of air. A square-edged nozzle is mounted parallel with the cylinder axis and jet flow impinges on the bottom of the cylinder. The study is focused on low Reynolds numbers ranging from 120 to 1,210, Grashof numbers up to Gr = 10Re ² and slot-to-cylinder spacing from 2 to 8 of the slot width. The flow field is greatly influenced by the slot exit velocity and the buoyancy force due to density change. A Mach–Zehnder Interferometer is used for measurement of local Nusselt number around the cylinder at 10° interval. It is observed that the average Nusselt number decreases with increasing the jet spacing and increases with rising the Reynolds number. A finite volume method utilizing a curvilinear coordinate transformation is used for numerical modeling. The numerical results show good agreement with the experimental results. The flow and thermal field are seen to be stable and symmetric around the cylinder over the range of parameters studied.     

Gas diffusion in a pulmonary acinus model: experiments with hyperpolarized helium-3

Diffusion of hyperpolarized helium-3 in epoxy phantoms was experimentally studied by pulsed-gradient nuclear magnetic resonance (NMR). One phantom with a dichotomic branching structure densely filling a cubic volume was built using the Kitaoka algorithm to model a healthy human acinus. Two other phantoms, one with a different size and the other one with a partial destruction of the branched structure, were built to simulate changes occurring at the early stages of emphysema. Gas pressure and composition (mixture with nitrogen) were varied, thus exploring different diffusion regimes. Preliminary measurements in a cylindrical glass cell allowed us to calibrate the gradient intensity with 1% accuracy. Measurements of NMR signal attenuation due to gas diffusion were compared to a classical Gaussian model and to Monte Carlo simulations. In the slow diffusion regime, the Gaussian model was in reasonable agreement with experiments for low gradient intensity, but there was a significant systematic deviation at larger gradient intensity. An apparent diffusion coefficient Dapp was deduced, and in agreement with previous findings, a linear decrease of Dapp/D0 with D0(1/2) was observed, where D0 is the free diffusion coefficient. In the regime of intermediate diffusion, experimental data could be described by the Gaussian model for very small gradient intensities only. The corresponding Dapp/D0 values seemed to reach a constant value. Monte Carlo simulations were generally in fair agreement with the measurements in both regimes. Our results suggest that, for diffusion times typical of medical magnetic resonance imaging, an increase in alveolar size has more impact on signal attenuation than a partial destruction of the branched structure at equivalent surface-to-volume ratio.     

Green synthesis of pyrimido‐isoquinolines and pyrimido‐quinoline using ZnO nanorods as an efficient catalyst: Study of antioxidant activity

In this paper, we report the synthesis of pyrimido[2,1‐a] isoquinoline and pyrimido[1,2‐a]quinoline derivatives in high yields from the reaction of isoquinoline or quinoline, activated acetylenic compounds, and amides in the presence of ZnO nanorods (ZnO‐NRs) as catalyst under solvent‐free conditions at room temperature. ZnO‐NRs show good improvement in the yield of the product and significant reusability. Also, the antioxidant activities of the some of the newly synthesized compounds were carried out by 1,1‐diphenyl‐2‐picrylhydrazyl (PDDH) radical trapping and ferric ion reducing potential tests and compared with those of the synthetic antioxidants 2‐tert‐butylhydroquinone (TBHQ) and butylated hydroxytoluene (BHT). These compounds do not show good DPPH radical scavenging but display good ferric ion reducing power.     

Thermodynamic Stability,Half-Metallic and Optical Properties of Sc2CoSi [001] Film:a DFT Study

The electronic and optical characteristics of the Sc2 CoSi Heusler with L21 structure and also the surface effect on electronic and optical properties, and the ?lms thermodynamic stability of the [001] direction in four cases including:Sc-Sc, Sc-Co, Sc-Si and Co-Si terminations are studied using the ?rst principles calculations(FPLAPW) within the framework of the density functional theory(DFT). The band structure calculations represent the ferromagnetic halfmetallic properties with 100% spin polarization and 0.54 e V indirect gap in spin down for Sc2 CoSi bulk with optimized lattice parameters of 6.25 A?. The total magnetic moment obtained for this compound is-1.0 μB, which is in accordance with Slater-Pauling rule. The half-metallic(HM) behavior by 100% spin polarization at Fermi level is occurred in the Sc-Si termination with a 0.32 eV gap in down spin. The optical responses have been calculated for the bulk and ScSi termination by a red shift in these parameters and the metallic treatments have been increased. According to the thermodynamic phase diagrams, it is shown the Sc-Si and Sc-Sc terminations are more stable than other terminations.     

Aluminum dodecatungstophosphate (AlPW12O40) as a non-hygroscopic Lewis acid catalyst for the efficient Friedel-Crafts acylation of aromatic compounds under solvent-less conditions

Stable and non-hygroscopic aluminum dodecatungstophosphate (AlPW₁₂O₄₀), which is prepared easily from cheap and commercially available compounds was found to be an effective catalyst for Friedel-Crafts acylation reactions using carboxylic acids, acetic anhydride and benzoyl chloride in the absence of solvent under mild reaction conditions.     

Perturbation semi-linéaire des résolvantes et des semi-groupes

Résumé La perturbation semi-linéaire des résolvantes et des semi-groupes linéaires, nous donne des résolvantes et des semi-groupes non linéaires. Nous étudions alors les propriétés de ces opérateurs non linéaires et en particulier les fonctions surmédianes et excessives associées.

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We are concerned with nonlinear resolvents and semi-groups. They are obtained by perturbing linear ones. Properties of these nonlinear operators are investigated, particularly supermedian and excessive functions.

Ce travail est soutenu par la fondation nationale pour la recherche scientifique. Projet MA4-89-FST.