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.     

Robust adaptive efficient estimation for semi-Markov nonparametric regression models

Statistical Inference for Stochastic Processes - We consider the nonparametric robust estimation problem for regression models in continuous time with semi-Markov noises. An adaptive model...     

Structural characterization and hydrogen sorption properties of the Mg50Ni45Cr5 alloy

The Mg₅₀Ni₄₅Cr₅ alloy for hydrogen storage is prepared by mechanical alloying. First, using the X-ray diffraction (XRD) and the scanning electron microscopy (SEM) we examine the morphology and the structure of the substrate. The obtained results highlight the effectiveness of this alloy in loading hydrogen as it is a nanocrystalline and a ductile one. Second, we attempt to justify these expectations using the statistical physic, precisely the model monolayer with two levels of energy, in modeling a hydrogen absorption and desorption isotherms on Mg₅₀Ni₄₅Cr₅ alloy at four temperatures T?=?275?K, T?=?300?K, T?=?325?K and T?=?350?K. The model has six physicochemical parameters deduced from the fitting of the isotherms, they are divided by two categories of steric and energetic parameters. Thanks to these parameters we compare the absorption and desorption processes, in order to highlight the hysteresis phenomenon encountered during the hydrogen sorption.     

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.     

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     

Solving a robotic assembly line balancing problem using efficient hybrid methods

In this paper we are studying a robotic assembly line balancing problem. The goal is to maximize the efficiency of the line and to balance the different tasks between the robots by defining the suitable tasks and components to assign to each robot. We are interested in a robotic line which consists of seizing the products on a moving conveyor and placing them on different location points. The performances evaluations of the system are done using a discret event simulation model. This latter has been developed with C++ language. As in our industrial application we are bounded by the execution time, we propose some resolution methods which define the suitable component and point positions in order to define the strategy of pick and place for each robot. These methods are based on the ant colony optimization, particle swarm optimization and genetic algorithms. To enhance the quality of the developed algorithms and to avoid local optima, we have coupled these algorithms with guided local search. After that, an exact method based on full enumeration is also developed to assess the quality of the developed methods. Then, we try to select the best algorithm which is able to get the best solutions with a small execution time. This is the main advantage of our methods compared to exact methods. This fact represents a great interest taking in consideration that the selected methods are used to manage the functioning of real industrial robotic assembly lines. Numerical results show that the selected algorithm performs optimally for the tested instances in a reasonable computation time and satisfies the industrial constraint.     

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.     

Adaptive efficient estimation for generalized semi-Markov big data models

Annals of the Institute of Statistical Mathematics - In this paper we study generalized semi-Markov high dimension regression models in continuous time, observed at fixed discrete time moments. The...     

Spectral ansatz in quantum electrodynamics: Spectral functions and gauge transformations

Using the ansatz of Delbourgo and Salam for the vertex function in quantum electrodynamics, we find approximations to the spectral functions of the electron propagator for covariant gauges. The consistency with the integral relations for the change of the exact spectral functions under covariant gauge transformations is investigated. The approximated spectral functions appear not to be gauge covariant in general.