First efficient uncharged reactivators for the dephosphylation of poisoned human acetylcholinesterase

Nerve agents are highly toxic organophosphorus compounds with strong inhibition potency against acetylcholinesterase (AChE). Herein, we describe two first extremely promising uncharged reactivators for poisoned human AChE with a superior or similar in vitro ability to reactivate the enzyme as compared to that of HI-6, obidoxime, TMB-4 and HL?-7.     

Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface

A microkinetic model is developed to study the reactivity of an O/O(2) gas mixture over a β-cristobalite (001) surface. The thermal rate constants for the relevant elementary processes are either inferred from quasiclassical trajectory calculations or using some statistical approaches, resting on a recently developed interpolated multidimensional potential energy surface based on density functional theory. The kinetic model predicts a large molecular coverage at temperatures lower than 1000 K, in contrary to a large atomic coverage at higher temperatures. The computed atomic oxygen recombination coefficient, mainly involving atomic adsorption and Eley-Rideal recombination, is small and increases with temperature in the 700-1700 K range (0.01 < γ(O) < 0.02) in good agreement with experiments. In the same temperature range, the estimated chemical energy accommodation coefficient, the main contribution to which is the atomic adsorption process is almost constant and differs from unity (0.75 < β(O) < 0.80).     

Large Eddy Simulation of a Motored Single-Cylinder Piston Engine: Numerical Strategies and Validation

This paper describes a compressible Large Eddy Simulation (LES) used to investigate cyclic variations for nonreacting flow in an optical single cylinder engine setup. The simulated operating point is part of a large experimental database designed to validate LES for cycle-to-cycle prediction, and constitutes a first step towards the realization of fired operating points. The computational domain covers almost the whole experimental setup (intake and exhaust plenums, intake and exhaust ducts, cylinder) to account for acoustic phenomena. The assessment of the computation is performed in two regions of the domain: the intake and exhaust duct predictions are compared to the results of a Helmholtz solver and the experiment (pressure transducers and Particle Image Velocimetry (PIV)) while the in-cylinder dynamics are compared to PIV measurements. The ability of the developed methodology to capture the correct level of cycle-to-cycle variations is demonstrated considering in-cylinder pressure and velocity fields predictions. Cycle-to-cycle variations in velocity are highlighted and localized using a proper orthogonal decomposition analysis.     

DMulti-MADS: mesh adaptive direct multisearch for bound-constrained blackbox multiobjective optimization

Computational Optimization and Applications - The context of this research is multiobjective optimization where conflicting objectives are present. In this work, these objectives are only available...     

On the existence of local smooth repulsive stabilizing feedbacks in dimension three

Given an affine control system in R³ subject to the Hörmander's condition at the origin, we prove the existence of a local smooth repulsive stabilizing feedback at the origin. Our construction is based on the classical homogenization procedure, on the existence of a semiconcave control-Lyapunov function, and on the classification of singularities of semiconcave functions in dimension two.     

High-performance liquid chromatographic enantioseparation of flavanones on 2-hydroxy- 3-methacryloyloxypropyl beta-cyclodextrin copolymer coated silica phase

Chromatographic resolution of four flavanones is achieved by reversed-phase high-performance liquid chromatography (HPLC) on a chiral stationary phase based on silica coated with a (2-hydroxy-3-methacryloyloxypropyl beta-cyclodextrin-co-N-vinylpyrrolidone) copolymer. The influence of the mobile phase water content and the nature of the organic modifier on the retention and resolution is evaluated. Monosubstituted flavanones are better resolved than the unsubstituted one. Nevertheless, the 6- and 7-methoxy substituents enhance retention and chiral recognition to polymeric beta-cyclodextrin stationary phase less than the 6-hydroxy group.     

Four-body Efimov effect for three fermions and a lighter particle

We study three same-spin-state fermions of mass M interacting with a distinguishable particle of mass m in the unitary limit where the interaction has a zero range and an infinite s-wave scattering length. We predict an interval of mass ratio 13.384相似文献   

Pressure-enforced plasticity in MAX phases: from single grain to polycrystal investigation

Ti₄AlN₃, Ti₃AlC₂ and Ti₃Al_0.8Sn_0.2C₂ MAX phases were plastically deformed at room temperature (RT) under gaseous confining pressure. Microstructures of as-grown and deformed samples are carefully analysed using scanning electron microscopy (SEM), atomic force microscopy (AFM) and transmission electron microscopy (TEM). It is demonstrated that high level of plastic deformation can be reached under confining gas pressure; the later suppresses the brittle failure at RT to the profit of plasticity. Multiscale characterization techniques are shown to provide a unique insight into all the scales of the plastic deformation; in particular, the effect of the mesoscale. Indeed, grain shape and orientation relative to the compression axis are shown to play a key role in the deformation process, intergranular stresses leading to a complex stress field in the polycrystalline samples. The TEM results show that dislocation activity highly depends on the grain orientation. The observation of dislocation entanglements unambiguously demonstrates that dislocations may be organized in such a configuration so that their glide in the basal plane can be hindered when deep plastic regime is reached.