Experimental and theoretical investigations of the molecular structure,the spectroscopic properties and TD-DFT analysis of a new semiconductor hybrid based iron(III)

In this work, a new hybrid material (C₅H₆N₂Cl)₂[FeCl₄].Cl abbreviated (CAP)₂[FeCl₄].Cl was prepared using room temperature slow evaporation technique. The X-ray diffraction analysis revealed that the compound is crystallized in the centrosymmetric space group P2₁/c of the monoclinic system. The crystallographic network consists of an Fe(III) ion located on an inversion center and coordinated by four chlorine, isolated Cl^– and two (CAP)⁺ protonated cations linked by N–H...Cl and C–H...Cl hydrogen bonds to form a zero-dimensional network. Hirshfeld surface analysis was used to analyze intermolecular interactions present in the crystal structure. The vibrational properties were inspected by means of Infra-Red absorption and Raman diffusion spectroscopy techniques. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory (TD–DFT) were performed in order to gain more information and help in the examination of over-all properties of the title compound. Good and interesting experimental findings were presented and good consistency was found with the calculated results.     

Stabilization of heavy metals fluoride glasses

A new class of fluoride glasses has been isolated in the ternary system containing one transition metal fluoride ZnF₂, one rare earth fluoride YbF₃ and one actinide fluoride ThF₄. The controlled addition of BaF₂ playing the role of modifier allows the stabilization of glasses with low rate of crystallization in the quaternary system BaF₂ThF₄ZnF₂YbF₃. The infrared transmission can be extended to the 7–8 μ region, a significant improvement over the fluorozirconate glasses.     

The heat semigroup on sectorial domains,highly singular initial values and applications

We show that the heat semigroup is well defined on the Banach space \({\mathcal{X}_{m,\gamma} = \{ \psi:\Omega_m \to \mathbb{R} ;\; |x|^{\gamma +2m}(\prod_{i=1}^m x_i)^{-1}\psi(x) \in L^\infty(\Omega_m)\},}\) \({0 < \gamma < N}\), where \({\Omega_m=\{(x_1,\, x_2,\, \ldots,\, x_N) \in \mathbb{R}^{N};\; x_i > 0,\, 1\leq i\leq m\},}\) \({1\leq m\leq N}\). We then investigate the large time behavior of solutions of the heat equation \({u_{t}-\Delta u=0}\) for t > 0 and \({x \in \Omega_m.}\) Using certain notions from dynamical systems, we show that the large time behavior is related to the spatial asymptotic behavior of its initial value. Since the space \({\mathcal{X}_{m, \gamma}}\) contains highly singular initial data, which can be extended to all of \({\mathbb{R}^{N}}\) by antisymmetry, we also obtain new results on the complexity in the asymptotic behavior of solutions for the heat equation on the whole space.     

Stability analysis of internally damped rotating composite shafts using a finite element formulation

This paper deals with the stability analysis of internally damped rotating composite shafts. An Euler–Bernoulli shaft finite element formulation based on Equivalent Single Layer Theory (ESLT), including the hysteretic internal damping of composite material and transverse shear effects, is introduced and then used to evaluate the influence of various parameters: stacking sequences, fiber orientations and bearing properties on natural frequencies, critical speeds, and instability thresholds. The obtained results are compared with those available in the literature using different theories. The agreement in the obtained results show that the developed Euler–Bernoulli finite element based on ESLT including hysteretic internal damping and shear transverse effects can be effectively used for the stability analysis of internally damped rotating composite shafts. Furthermore, the results revealed that rotor stability is sensitive to the laminate parameters and to the properties of the bearings.     

Poly(N,N-dimethylacrylamide)-grafted polyacrylamide: a self-coating copolymer for sieving separation of native proteins by CE

The potential of a series of newly synthesized poly(N,N-dimethylacrylamide) (PDMA) grafted polyacrylamide (PAM) copolymers (P(AM-PDMA)) as a replaceable separation medium for protein analysis was studied. A comparative study with and without copolymers was performed; the separation efficiency, analysis reproducibility and protein recovery proved that the P(AM-PDMA) copolymers were efficient in suppressing the adsorption of basic proteins onto the silica capillary wall. Furthermore, the size-dependent retardation of native proteins in a representative P(AM-PDMA) copolymer was demonstrated by Ferguson analysis. The results showed that the P(AM-PDMA) copolymers combine the good coating property of PDMA and the sieving property of PAM and could be applied as a sieving matrix for the analysis of native proteins.     

Shadowgraph, Schlieren and interferometry in a 2D cavitating channel flow

Cavitation plays an important role in fuel atomization mechanisms, but the physics of cavitation and its impact on spray formation and injector efficiency are not well documented yet. Experimental investigations are required to support the development and the validation of numerical models and the design of tomorrow??s injectors, in the context of pollutant and fuel consumption reduction. The complexity of modern injectors and the extreme conditions of injection do not facilitate experimental investigations. In this paper, experiments are conducted in a simplified geometry. The model nozzle consists of a transparent 2D micro-channel supplied with a test oil (ISO 4113). Three different optical techniques are proposed to investigate the channel flow, with the pressure drop between upstream and downstream chambers as a parameter. A shadowgraph-like imaging technique allows the observation of cavitation inception and vapor cavities development throughout the channel. The technique also reveals the presence of density gradients (pressure or temperature) in the channel flow. However, this additional information is balanced by difficulties in image interpretation, which are discussed in the paper. In addition, a combination of Schlieren technique and interferometric imaging is used to measure the density fields inside the channel. The three techniques results are carefully analyzed and confronted. These results reveal a wealth of information on the flow, with pressure waves generated by bubble collapses, turbulence in the wake of vapor cavities and bubble survival in flow regions of high pressure. Our results also show that cavitation inception is located in the shear layers between the recirculation zones and the main flow, relatively far from the inlet corner, where the pressure is minimum in average. To explain this behavior, we propose a scenario of cavitation inception based on the occurrence and the growing of instabilities in the shear layers.     

Asymptotically self-similar global solutions of a general semilinear heat equation

We consider the general nonlinear heat equation on where and g satisfies certain growth conditions. We prove the existence of global solutions for small initial data with respect to a norm which is related to the structure of the equation. We also prove that some of those global solutions are asymptotic for large time to self-similar solutions of the single power nonlinear heat equation, i.e. with Received: 23 July 1999 / Accepted: 14 December 2000 / Published online: 23 July 2001     

Cupressus sempervirens Essential Oil: Exploring the Antibacterial Multitarget Mechanisms,Chemcomputational Toxicity Prediction,and Safety Assessment in Zebrafish Embryos

Nowadays, increasing interest has recently been given to the exploration of new food preservatives to avoid foodborne outbreaks or food spoilage. Likewise, new compounds that substitute the commonly used synthetic food preservatives are required to restrain the rising problem of microbial resistance. Accordingly, the present study was conducted to examine the chemical composition and the mechanism(s) of action of the Cupressus sempervirens essential oil (CSEO) against Salmonella enterica Typhimuriumand Staphyloccocus aureus. The gas chromatography analysis revealed α-pinene (38.47%) and δ-3-carene (25.14%) are the major components of the CSEO. By using computational methods, such as quantitative structure–activity relationship (QSAR), we revealed that many CSEO components had no toxic effects. Moreover, findings indicated that α-pinene, δ-3-carene and borneol, a minor compound of CSEO, could inhibit the AcrB-TolC and MepR efflux pump activity of S. enterica Typhimurium and S. aureus, respectively. In addition, our molecular docking predictions indicated the high affinity of these three compounds with active sites of bacterial DNA and RNA polymerases, pointing to plausible impairments of the pathogenic bacteria cell replication processes. As well, the safety profile was developed through the zebrafish model. The in vivo toxicological evaluation of (CSEO) exhibited a concentration-dependent manner, with a lethal concentration (LC₅₀) equal to 6.6 µg/mL.     

Modification of the thermoresistance to spray-drying of a cold-adapted subtilisin by genetic engineering

The thermoresistance of a cold-adapted subtilisin dried by spray-drying was studied. Proteolytic activity of this enzyme was measured before and after spray-drying. Without chemical additives, spray-drying yields ranged from 2–13%. The use of arabic gum and lactose in the composition of the enzyme solutions allowed the strengthening of the enzyme structures and increased water mobility in the product. Increase of water mobility led to a shorter residence time of the product in the spray-drier and a net yield increase was obtained (yield higher than 50%). The effect of two selective mutations on the thermoresistance to spray-drying of the cold-adapted subtilisin was also investigated. Mutation T85D (introduction of an additional link with an ion Ca²⁺ necessary for enzyme activity, by substitution of Asp for Thr 85) had no effect on the thermoresistance of the subtilisin to spray-drying. Mutation H121W (introduction of an additional aromatic link by substitution of Trp for His 121) reduced the drying yield from 66% (not modified subtilisin) to 52%. This higher thermosensitivity could be explained by an increase of the hygroscopic character of the modified subtilisin (mutation H121W).