Theoretical study on the reaction of hydrogen atoms with aniline

The reaction of aniline with hydrogen atom is investigated herein using the hybrid meta-DFT functional of BB1 K. Hydrogen atom is found to preferentially add at an ortho position. However, the fate of the o-(C₆H₅NH₂)H adduct is found to be solely the deactivation of the initial addition channel. The rate constant for the abstraction channel (C₆H₅NH₂ + H → C₆H₅NH + H₂) is fitted by the expression 1.10 × 10⁻¹¹ exp(−4,200/T) cm³ molecule⁻¹ s⁻¹. Our calculated rate constant for the abstraction channel agrees very well with the available experimental measurements. Satisfactory agreement is found between calculated and experimental measurements for the displacement channel (C₆H₅NH₂ + H → C₆H₆ + NH₂). Our detailed analysis for the corresponding displacements in toluene and phenol suggests that the three systems exhibit similar behavior with regard to the relative importance of abstraction and displacement channels.     

A novel synthesis of 2-arylhydrazono-6-amino-4-arylbenzene-1,3-dicarbonitriles and their conversion into phthalazines

Compounds 1a-d react with benzylidenemalononitrile 2 to yield dihydroaminopyridazines 3a-d and, in contrast, compounds 1e,f react with 2 under the same conditions to yield aminobenzenedicarbonitriles 8e,f compound 8e underwent intramolecular cyclization to phthalazine 9e. Compound 10e reacted with 2a to yield 11e.     

Thermodynamics and phase transition of the Reissner–Nordstr?m black hole surrounded by quintessence

We investigate thermodynamics and phase transition of the Reissner–Nordstr?m black hole surrounded by quintessence. Using thermodynamical laws of black holes, we derive the expressions of some thermodynamics quantities for the Reissner–Nordstr?m black hole surrounded by quintessence. The variations of the temperature and heat capacity with the entropy were plotted for different values of the state parameter related to the quintessence, ω _q , and the normalization constant related to the density of quintessence c. We show that when varying the entropy of the black hole a phase transition is observed in the black hole. Moreover, when increasing the density of quintessence, the transition point is shifted to lower entropy and the temperature of the black hole decreases.     

The influence of Fe doping on the structural, magnetic and optical properties of nanocrystalline ZnO particles

We report the results of an investigation of Fe-doped nanocrystalline ZnO particles synthesized using the co-precipitation method with doping concentrations from 5 up to 31 at%. To understand how the dopant influenced the structural, magnetic and optical properties of nanocrystalline ZnO particles, X-ray diffraction, energy dispersive X-ray spectroscopy, infrared absorption spectroscopy, UV-vis spectroscopy, electron spin resonance spectroscopy (ESR) and vibrating sample magnetometer were employed. From the analysis of X-ray diffraction, our Fe-doped nanocrystalline ZnO particles are identified as having the wurtzite crystal structure and the unit cell volume increases with increasing doping concentrations. However, impurity phases are observed for Fe contents higher than 21 at%. Sample structures were further studied by infrared spectra, from which a broad and strong absorption band in the range of 400-700 cm⁻¹ and -OH stretching vibrational mode at approximately 3400 cm⁻¹ were observed. Ultraviolet-visible measurements showed a decrease in the energy gap with increasing Fe content, probably due to an increase in the lattice parameters. Magnetic measurements showed a ferromagnetic behavior for all samples. ESR results indicate the presence of Fe in both valence states Fe²⁺ and Fe³⁺.     

Ion-beam induced mixing of Cu/Au bilayer thin film (kinematics and formation of solid solutions)

Ion-beam induced atomic mixing of Cu/Au bilayer thin film is studied using combined electrical resistivity measurements and Rutherford Backscattering Spectrometry (RBS). 400 keV Kr⁺ ion irradiation with fluences ranging from 3.3×10¹⁵ to 7.6×10¹⁶ ions/cm² at room temperature have been used. Ion beam mixing lead to a uniformly mixed metal alloy. The formation of Cu/Au solid solutions depends on the initial composition and on the fluence of irradiating ions. For an initial composition of Cu₄₂Au₅₈, a Cu-rich solid solution of composition Cu₇₂Au₂₈ is formed after irradiation with 7.6×10¹⁶ ions/cm². The kinematics of the intermixing process is also studied by in situ electrical resistivity measurements which confirmed the formation of the Cu/Au solid solutions.     

Synchronization of chaotic fractional-order systems via active sliding mode controller

In this paper, we propose a controller based on active sliding mode theory to synchronize chaotic fractional-order systems in master-slave structure. Master and slave systems may be identical or different. Based on stability theorems in the fractional calculus, analysis of stability is performed for the proposed method. Finally, three numerical simulations (synchronizing fractional-order Lü-Lü systems, synchronizing fractional order Chen-Chen systems and synchronizing fractional-order Lü-Chen systems) are presented to show the effectiveness of the proposed controller. The simulations are implemented using two different numerical methods to solve the fractional differential equations.     

Alloy formation at the Ni–Al interface for nickel films deposited on Al(110) surfaces

Alloy formation at the Ni–Al interface for thin nickel films deposited on Al(110) surfaces has been studied using high-energy ion scattering/channeling (HEIS) and X-ray photoelectron spectroscopy (XPS). For nickel atoms deposited at room temperature on Al(110), a large amount of nickel–aluminum intermixing occurs at the interface. For the first two monolayers (ML) of deposited nickel, an NiAl-like compound is formed. The intermixing continues with a different rate, forming an Ni₃Al-like compound for nickel coverages from 2 to 8 ML, at which point a nickel metal film begins to grow on the surface. Nickel atoms deposited at 250°C on the Al(110) surface exhibit no surface compound formation, but diffuse up to 400 Å into the aluminum substrate. Interatomic potentials based on the embedded-atom method (EAM) are used in a Monte Carlo approach to simulate the evolution of the Ni–Al(110) interface as a function of the nickel coverage. The calculated ion-scattering yields and X-ray photoelectron intensities from nickel and aluminum atoms in these simulated interfaces are in good quantitative agreement with the experimental results. The simulations show a high-density Ni–Al alloy forming at the Al(110) surface which apparently inhibits outward diffusion of aluminum, leading to the more nickel-rich alloy and finally nickel film growth. The ion-scattering simulations show an unusually large amount of backscattering occurring below the Ni–Al(110) interface, apparently associated with defocusing of the incident ion beam.     

Evaluation of spectral dispersion of optical constants of a-Se films from their normal-incidence transmittance spectra using Swanepoel algebraic envelope approach

Spectral dispersions of index of refraction \({n(\lambda )}\) and extinction coefficient \({\kappa (\lambda )}\) of undoped amorphous selenium (a-Se) films of three thicknesses (d?≈?0.5, 0.75, and 1.0 µm) were evaluated by analyzing experimental room-temperature normal-incidence transmittance-wavelength (\({{T_{{\text{exp}}}}(\lambda )} - \lambda\)) data (λ =?400–1100 µm) of their air-supported {a-Se film/thick glass slide}-stacks using Swanepoel’s transmission envelope theory of uniform films. Above a wavelength \({{\lambda _c}\,\, \approx \,\,640\;{\text{nm}}}\), as-measured \({{T_{{\text{exp}}}}(\lambda )}\,\, - \,\lambda\) spectra display well-resolved maxima and minima, with minor shrinkage in transparent and weak absorption regions (750–1100 nm). Below \({\lambda _{\text{c}}}\), a smeared sharp decline of \({{T_{{\text{exp}}}}(\lambda )}\) with decreasing λ, signifying strong absorption in a-Se films and existence of band-tail localized states. For λ > λ _c, the \({n\,(\lambda )}\, - \,\lambda\) data retrieved from algebraic envelope procedures followed a Sellmeier-like dispersion relation, with the best-fit values of high-frequency dielectric constant \({{\varepsilon _\infty }\, \approx \,\,{\text{4.9}}}\), static index of refraction \({{n_{\text{0}}} = n\left( {E\, \to \,{\text{0}}} \right)\,\, \approx \,\,{\text{2.43}}}\), and resonance wavelength \({{\lambda _0}\, \approx \,490\,\,{\text{nm}}}\), which may be assigned to onset of photogeneration in a-Se. Urbach-like dependency of absorption coefficient \({\alpha (h{{\nu }})}\) of a-Se films on photon energy \({h{{\nu }}}\) was realized with an Urbach-tail breadth of 85 meV. All achieved optical parameters were found to be slightly dependent on film thickness. Findings of present algebraic analysis are consistent with reported literature results obtained on the basis of other optical analytical approaches.