The effect of increasing the excitation level of the sodium atom on the structure of the NaArn polyatomic exciplexes

In this work, the geometrical structures, the formation energies, and electronic states of the Na(ms)Ar_n polyatomic exciplexes with m = 3-6 and n = 2-5 are studied by using a quantum-classical method. The interaction potential between an electronically excited sodium atom and argon atoms are calculated by using a one-electron model involving electron-Ar and electron-Na⁺ pseudopotentials, in which the Hamiltonian is diagonalized at every optimization step in the Basin Hopping algorithm. The relationship between the position of the electronically excited levels and the cluster geometry is investigated as a function of the excitation level and of the spatial extension of the excited electron orbital. We show that the equilibrium structures of the ground state Na(3s)Ar_n and those of the electronically excited states Na(4s)Ar_n, Na(5s)Ar_n, and Na(6s)Ar_n are significantly different. As a result of the detailed examination of the relationships between the geometrical structure and density distribution of the Na valence electron of the Na^∗Ar_n with n = 2-5 polyatomic exciplexes, we can see that for the Na(4s)Ar_n polyatomic exciplexes, the two extreme geometries, neutral Na(3s)Ar_n and ionic Na⁺Ar_n compete. It appears that none of them is the actual one. For Na(5s)Ar_n and Na(6s)Ar_n the valence electron is very weakly bound to the ionic core and described by a more diffused orbital so that the geometry and the formation energies of this excited state called Rydberg states converge towards those of the ionic cores.     

Use of Cu dopant and it's doping effects on polyaniline conducting system in water and tetrahydrofuran

The structural modification and properties of polymeric materials are of utmost importance in deciding their applications. In the present study, the synthesis of polyaniline (PANI) has been carried out via chemical oxidation in acidic medium by potassium-dichromate and the yield of synthesized polyaniline was found to be 75-80%. The copper per chlorate tetrabenzonitrile salt (CuClO₄·4BN) used for chemical doping in synthesized polyaniline is stable in organic solvent like acetonitrile (AN) and benzonitrile (BN). The effect of Cu⁺¹ oxidation state (dopant) in polyaniline has been characterized by FTIR. Electrical and dielectric measurements show the decrease in the intensity of the Cu⁺¹ salt signal and the appearance of a radical signal due to the formation of oxidative coupled in polymeric species. Electrical and dielectric properties of doped polyaniline samples show significant changes due to the effect of dopant (CuClO₄·4BN). It is observed that the conductivity is contributing both by formation of ionic complex and particularly dominated by electronic due to the mobility of charge carriers along the polyaniline chain.     

Structural and lithium intercalation studies of Mn(0.5−x)CaxTi2(PO4)3 phases (0≤x≤0.50)

Materials from the Mn_(0.5−x)Ca_xTi₂(PO₄)₃ (0≤x≤0.50) solid solution were obtained by solid-state reaction in air at 1000 °C. Selected compositions were investigated by powder X-ray diffraction analysis, ³¹P nuclear magnetic resonance (NMR) spectroscopy and electrochemical lithium intercalation. The structure of all samples determined by Rietveld analysis is of the Nasicon type with the R space group. Mn²⁺/Ca²⁺ ions occupy only the M1 sites in the Ti₂(PO₄)₃ framework. The divalent cations are ordered in one of two M1 sites, except for the Mn_0.50Ti₂(PO₄)₃ phase, where a small departure from the ideal order is observed by XRD and ³¹P MAS NMR. The electrochemical behaviour of Mn_0.50Ti₂(PO₄)₃ and Mn_(0.5−x)Ca_xTi₂(PO₄)₃ phases was characterised in Li cells. Two Li ions can be inserted without altering the Ti₂(PO₄)₃ framework. In the 0≤y≤2 range, the OCV curves of Li//Li_yMn_0.50Ti₂(PO₄)₃ cells show two main potential plateaus at 2.90 and 2.50–2.30 V. Comparison between the OCV curves of Li//Li_(1+y)Ti₂(PO₄)₃ and Li//Li_yMn_0.50Ti₂(PO₄)₃ shows that the intercalation occurs first in the unoccupied M1 site of Mn_0.50Ti₂(PO₄)₃ at 2.90 V and then, for compositions y>0.50, at the M2 site (2.50–2.30 V voltage range). The effect of calcium substitution in Mn_0.50Ti₂(PO₄)₃ on the lithium intercalation is also discussed from a structural and kinetic viewpoint. In all systems, the lithium intercalation is associated with a redistribution of the divalent cation over all M1 sites. In the case of Mn_0.50Ti₂(PO₄)₃, the stability of Mn²⁺ either in an octahedral or tetrahedral environment facilitates cationic migration.     

The improvement of InAs/GaAs quantum dot properties capped by Graphene

InAs self‐assembled quantum dots (QDs) were grown by molecular beam epitaxy on (001) GaAs substrate. Uncapped and capped QDs with GaAs and graphene layers were studied using atomic force microscopy and Raman spectroscopy. Graphene multi‐layer was grown by chemical vapor deposition and transferred on InAs/GaAs QDs. It is well known that the presence of a cap layer modifies the size, shape, and density of the QDs. According to the atomic force microscopy study, in contrast to the GaAs capped sample, which induce a dramatic decrease of the density and height of dots, graphene cap layer sample presents a slight influence on the surface morphology and the density of the islands compared with the uncapped one. The difference shown in the Raman spectra of the samples is due to change of strain and alloy disorder effects on the QDs. Residuals strain and the relaxation coefficients have been investigated. All results confirm the best crystalline quality of the graphene cap layer dots sample relative to the GaAs capped one. So graphene can be used to replace GaAs in capping InAs/GaAs dots. To our knowledge, such study has not been carried out until now. Copyright © 2013 John Wiley & Sons, Ltd.     

A New Higher Order Shear Deformation Model for Static Behavior of Functionally Graded Plates

In this paper, a new displacement based high-order shear deformation theory is introduced for the static response of functionally graded plate. Unlike any other theory, the number of unknown functions involved is only four, as against five in case of other shear deformation theories. The theory presented is variationally consistent, has strong similarity with classical plate theory in many aspects, does not require shear correction factor, and gives rise to transverse shear stress variation such that the transverse shear stresses vary parabolically across the thickness satisfying shear stress free surface conditions. The mechanical properties of the plate are assumed to vary continuously in the thickness direction by a simple power-law distribution in terms of the volume fractions of the constituents. Numerical illustrations concerned flexural behavior of FG plates with Metal-Ceramic composition. Parametric studies are performed for varying ceramic volume fraction, volume fraction profiles, aspect ratios and length to thickness ratios. The validity of the present theory is investigated by comparing some of the present results with those of the classical, the first-order and the other higher-order theories. It can be concluded that the proposed theory is accurate and simple in solving the static behavior of functionally graded plates.     

A Spectrophotometric Method for the Determination of Buclizine Hydrochloride Using the Charge-Transfer Spectrum of Buclizine-Iodine Complex

Abstract

A simple and sensitive spectrophotometric method is described for the determination of buclizine hydrochloride in bulk and tablets form. The method is based on the formation of charge-transfer complex between buclizine, as n-donor, and iodine, as Δ acceptor, which measured spectrophotometrically at 295 and 355 nm. A Job's plot indicated a 1:1 complex between the drug and iodine and Beer's law was obeyed in a concentration range of 4–30 μg ml^?1. A more detailed investigation of the complex was made with respect to its association constant and the free energy change. The method is simple and sensitive and has been applied successfully to the analysis of laboratory-made tablets without any interference from the tablet excipients. To validate the method, the results obtained were compared statistically with a newly developed uv-derivative spectrophotometric method. The charge-transfer method was favored due to its higher sensitivity, cheap coast and available equipments.     

B12N12纳米笼：潜在的二氧化氮检测传感器

利用密度泛函理论通过计算吸附能量、HOMO/LUMO能隙变化、电荷转移、结构扭曲等研究二氧化氮分子在B12N12纳米笼的吸附．此外,通过计算B₁₂N₁₂的电子结合能、Gibbs自由能、态密度和分子表面的静电势研究其稳定性和其它特性．B₁₂N₁₂纳米笼吸附二氧化氮显示三种构型．B₁₂N₁₂团簇的HOMO/LUMO能隙变化对二氧化氮分子的存在非常敏感,从自由团簇的6.84 eV降为NO₂/团簇稳定团簇的3.23 eV．团簇的导电性被极大地提高,表明B₁₂N₁₂纳米簇可能是潜在的二氧化氮气体分子检测传感器.     

Magnetocaloric effect and multifunctional properties of Ni–Mn-based Heusler alloys

The studies of magnetocaloric properties, phase transitions, and phenomena related to magnetic heterogeneity in the vicinity of the martensitic transition (MT) in Ni–Mn–In and Ni–Mn–Ga off-stoichiometric Heusler alloys are summarized. The crystal structure, magnetocaloric effect (MCE), and magnetotransport properties were studied for the following alloys: Ni₅₀Mn_50−xIn_x, Ni_50−xCo_xMn₃₅In₁₅, Ni₅₀Mn_35−xCo_xIn₁₅, Ni₅₀Mn₃₅In₁₄Z (Z=Al, Ge), Ni₅₀Mn₃₅In_15−xSi_x, Ni_50−xCo_xMn_25+yGa_25−y, and Ni_50–xCo_xMn_32−yFeyGa₁₈. It was found that the magnetic entropy change, ΔS, associated with the inverse MCE in the vicinity of the temperature of the magneto-structural transition, TM, persists in a range of (125-5) J/(kg K) for a magnetic field change ΔH=5 T. The corresponding temperature varies with composition from 143 to 400 K. The MT in Ni₅₀Mn_50−xIn_x (x=13.5) results in a transition between two paramagnetic states. Associated with the paramagnetic austenite-paramagnetic martensite transition ΔS=24 J/(kg K) was detected for ΔH=5 T at T=350 K. The variation in composition of Ni₂MnGa can drastically change the magnetic state of the martensitic phase below and in the vicinity of TM. The presence of the martensitic phase with magnetic moment much smaller than that in the austenitic phase above TM leads to the large inverse MCE in the Ni₄₂Co₈Mn_32−yFeyGa₁₈ system. The adiabatic change of temperature (ΔT_ad) in the vicinity of TC and TM of Ni₅₀Mn₃₅In₁₅ and Ni₅₀Mn₃₅In₁₄Z (Z=Al, Ge) was found to be ΔT_ad=−2 K and 2 K for ΔH=1.8 T, respectively. It was observed that |ΔT_ad|≈1 K for ΔH=1 T for both types of transitions. The results on resistivity, magnetoresistance, Hall resistivity in some In-based alloys are discussed.     

Coronary artery stent mimicking intracardiac thrombus on cardiac magnetic resonance imaging due to signal loss: case report

Since the introduction of percutaneous coronary intervention for coronary artery disease, thousands of patients have been treated with the implantation of coronary stents. Moreover, several of the patients with coronary stent undergo cardiac magnetic resonance (CMR) imaging every year. This case report is of a 77-year-old man who was previously treated with the implantation of a coronary stent in the left circumflex artery. He underwent CMR imaging, which revealed a process 14×21 mm in the left atrium. Cardiac contrast computed tomography did not demonstrate any cardiac pathology. While the signal loss on MRI associated with implanted metallic devices is known, we report a case where an implanted coronary stent in the left circumflex artery led to an intracardiac signal loss mimicking intracardiac thrombus/tumor.     

Laser interferometric study of the physical properties of transformer oil

This paper describes the optical, thermal, and electrical properties of an important nonpolar dielectric liquid, transformer oil. Applying dual laser (He–Ne and Argon laser of wavelengths 632.8 and 514.5 nm, respectively), and the Mach–Zehnder interferometric technique, the refractive indices and its temperature gradients are determined. Using Maxwell's and Cauchy's equations, the following optical, thermal, and electrical properties are calculated: optical and dielectric dispersion, optical permittivity and its thermal coefficient, thermal coefficient of volume expansion, specific refraction, specific dispersivity, characteristic impedance, electric susceptibility, and the variation of Cauchy's emperical constants with temperature. Additionally, different physical phenomena are studied as functions of wavelength and temperature.