Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

In order to develop a sensor for the detection of toxic N₂O molecules, the interaction of pristine and Aldoped BN nanosheets with an N₂O molecule was investigated using density functional theory calculations. It was found that unlike the pristine sheet, the Al-doped sheet can effectively interact with the N₂O molecule so that its electronic properties and conductivity are dramatically changed. Webelieve that replacing a B atom of the BN sheet with an Al atom may be a good strategy for improving the sensitivity of these nanosheets toward N₂O, which cannot be trapped and detected by the pristine sheet.     

DFT Study of Adsorption of (4E,6E)-4-(4-Hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine on BN(6,6-8) Nanotube

Russian Journal of Physical Chemistry A - In the current study, the adsorption properties of the molecule (4E,6E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine (AZO) on...     

Magnetic Investigation of Various NiFe<Subscript>2−<Emphasis Type="Italic">x</Emphasis></Subscript>Bi<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript>4</Subscript> Ferrite Nanostructures Synthesized by Ball Milling Technique

NiFe_2?x Bi _x O₄ (x = 0, 0.1, 0.2, 0.3) nanoparticles with various grain sizes were synthesized via annealing treatment followed by ball milling of its bulk component materials. Commercially available bismuth, nickel and iron oxide powders were first mixed and then annealed at 1200 °C in an oxygen environment furnace for 4 h. The samples were then milled for 2 h by high-energy ball milling. X-ray diffraction (XRD) pattern indicated that in this stage the samples are single phase. The microstructure investigation was carried out by a scanning electron microscope with maximum magnification of 30,000. The average grain size for different samples was estimated by XRD technique and transmission electron microscopy. Magnetic behavior of the samples at room temperature was studied using an alternating gradient force magnetometry. The Néel temperature of the powders was measured by a Faraday balance. Based on magnetic studies, increase in bismuth content leads to a decrease in the saturation magnetization, coercive field and Néel temperature. This can be attributed to the substitution of Bi³⁺ ion in the ferrite system as a nonmagnetic cation.     

Anomalous codeposition of cobalt and ruthenium from chloride–sulfate baths

Codeposition of Ru and Co was studied at room temperature and at 50 °C with various Ru³⁺ and Co²⁺ concentrations in the electrolyte. The codeposition of Co and Ru proved to be anomalous since no pure Ru could be obtained in the presence of Co²⁺ in the electrolyte, but a significant Co incorporation into the deposit was detected at potentials where the deposition of pure Co was not possible. The composition of the deposits varied monotonously with the change of the concentration ratio of Co²⁺ and Ru³⁺. The deposition of Ru was much hindered, and the current efficiency was a few percent only when the molar fraction of Co in the deposit was low. Continuous deposits could be obtained only when the molar fraction of Co in the deposit was at least 40 at.%. The deposit morphology was related to the molar fraction of Co in the deposit. The X-ray diffractograms are in conformity with a hexagonal close-packed alloy and indicate the formation of nanocrystalline deposits. Two-pulse plating did not lead to a multilayer but to a Co-rich alloy. Magnetoresistance of the samples decreased with increasing Ru content.     

Transverse discrete breathers in unstrained graphene

The European Physical Journal B - In this paper large resistor-capacitor (RC) networks that consist of randomly distributed conductive and capacitive elements which are much larger than those...     

A new Monte Carlo code for absorption simulation of laser-skin tissue interaction

In laser clinical applications, the process of photon absorption and thermal energy diffusion in the target tissue and its surrounding tissue during laser irradiation are crucial. Such information allows the selection of proper operating parameters such as laser power, and exposure time for optimal therapeutic. The Monte Carlo method is a useful tool for studying laser-tissue interaction and simulation of energy absorption in tissue during laser irradiation. We use the principles of this technique and write a new code with MATLAB 6.5, and then validate it against Monte Carlo multi layer (MCML) code. The new code is proved to be with good accuracy. It can be used to calculate the total power bsorbed in the region of interest. This can be combined for heat modelling with other computerized programs.     

Extreme values of elastic strain and energy in sine-Gordon multi-kink collisions

In our recent study the maximal values of kinetic and potential energy densities that can be achieved in the collisions of N slow kinks in the sine-Gordon model were calculated analytically (for N = 1, 2, and 3) and numerically (for 4 ≤ N ≤ 7). However, for many physical applications it is important to know not only the total potential energy density but also its two components (the on-site potential energy density and the elastic strain energy density) as well as the extreme values of the elastic strain, tensile (positive) and compressive (negative). In the present study we give (i) the two components of the potential energy density and (ii) the extreme values of elastic strain. Our results suggest that in multi-soliton collisions the main contribution to the potential energy density comes from the elastic strain, but not from the on-site potential. It is also found that tensile strain is usually larger than compressive strain in the core of multi-soliton collision.     

Scattering of the double sine-Gordon kinks

We study the scattering of kink and antikink of the double sine-Gordon model. There is a critical value of the initial velocity \(v_{{\mathrm {cr}}}\) of the colliding kinks, which separates different regimes of the collision. At \(v_{\mathrm {in}}>v_{\mathrm {cr}}\) we observe kinks reflection, while at \(v_{\mathrm {in}}<v_{\mathrm {cr}}\) their interaction is complicated with capture and escape windows. We obtain the dependence of \(v_{\mathrm {cr}}\) on the parameter of the model. This dependence possesses a series of local maxima, which has not been reported by other authors. At some initial velocities below the critical value we observe a new phenomenon – the escape of two oscillons in the final state. Besides that, at \(v_{\mathrm {in}}<v_{\mathrm {cr}}\) we found the initial kinks’ velocities at which the oscillons do not escape, and the final configuration looks like a bound state of two oscillons.     

Experimental and numerical study on simultaneous effects of scattering and absorption on fluorescence spectroscopy of a breast phantom

Detection of dysplastic lesions can decrease morbidity and mortality caused by cancer. The fluorescence spectroscopy is a noninvasive method of detecting dysplasia in several organs. During dysplastic progression, fluorescence intensity of spectrum is changed due to variation in absorption and scattering coefficients of tissue. In this work we have experimentally verified simultaneous effects of scattering and absorption coefficients on fluorescence intensity of different tissue like phantoms with the same optical properties as the human breast ductal carcinoma. The results are compared with those obtained by Monte Carlo simulation and good agreement between them is observed. This provides an important detecting method to discriminate dysplastic tissue from normal tissue.     

DFT (density functional theory) studies on cycloisomerization of 15–membered triazatriacetylenic macrocycle

The mechanism as well the stereochemistry of cascade cycloisomerization of 15–membered triazatriacetylenic macrocycle was investigated theoretically by using M062X/6–31+G(d,p) and M062X/LANL2DZ calculations. The results showed that the mechanism and outcome of the reaction depended on the absence and presence of a transition metal catalyst. So that, in thermal-induced condition, the reaction had to experience several suprafacial concerted reactions including Ene-reaction (DG^#=35.38 kcal/mol), Diels–Alder cycloaddition (DG^# = 17.16 kcal/mol), and sigmatropic H-shift rearrangement (DG^# = 56.21 kcal/mol) to produce diastereoselective fused cis–tetracyclic aromatic bearing a pyrrole moiety by following kinetic considerations. Also, the [2+2+2] cycloaddition mechanism was neglected in thermal–induced conditions because of high activation free Gibbs energy (DG^# = 63.90 kcal/mol). In the presence of palladium catalyst, Pd(0) formed an adduct by coordinating to C = C bonds and decreased the DG^# of the process to 29.58 kcal/mol, and consequently provided a facilitated media for the reaction to follow the [2+2+2] to produce more stable fused tetracyclic benzenoid aromatic by passing through the lower energy barrier.