The comparative study in transport properties of furan, thiophene and selenophene dithiols in nano electronic

The electron transport properties of furan, thiophene and selenophene dithiols based molecular wires through two electrodic systems using non-equilibrium Green’s functions technique (NEGF) are investigated. The electron transport of the above systems is systematically studied by analysis of transmission function, density of states, current–voltage characteristics, and conductance of the systems. The maximum current is occurred at the vicinity of 2.0 V and the values are 90.37, 98.82 and 100.31 μA for furan, thiophene and selenophene dithiols, respectively. These results can be attributed to the molecular projected self consistent Hamiltonian (MPSH) of two electrodic systems with different molecules at different bias voltage and also to quality of resonance of π electrons of heterocyclic ring. We can foresee that the furan, thiophene, and selenophene dithiols can be applied at electronic devices because of switching the high and low current.     

Ammonia adsorption on the C30B15N15 heterofullerene: DFT study of nuclear magnetic shielding and electric field gradient tensors of N and B nuclei

Ammonia adsorption on the external surface of C₃₀B₁₅N₁₅ heterofullerene was studied using density functional calculations. Three models of the ammonia-attached C₃₀B₁₅N₁₅ together with the perfect model were optimized at the B3LYP/6-31G^? level. The optimization process reveals that dramatic influences occurred for the geometrical structure of C₃₀B₁₅N₁₅ after ammonia adsorption; the B atom relaxes outwardly and consequently the heterofullerene distorts from the spherical form in the adsorption sites. The chemical shielding (CS) tensors and nuclear quadrupole coupling constants of B and N nuclei were calculated at the B3LYP/6-311G^** level. Our calculations reveal that the B atom is chemically bonded to NH₃ molecule. The B atom in the NH₃-attached form has the largest chemical shielding isotropic (CSI) value among the other boron nuclei. The C_Q parameters of B nuclei at the interaction sites are significantly decreased after ammonia adsorption.     

Effect of substitution of K ions on the structural and electrical properties of nanocrystalline MgAl2O4 spinel oxide

Potassium substituted nanosized magnesium aluminates having a nominal composition Mg_1−xK_xAl₂O₄ where x=0.0, 0.25, 0.5, 0.75, 1.0 have been synthesized by the chemical co-precipitation method. The samples have been characterized by means of X-ray diffraction (XRD), scanning electron microscope (SEM), and dc electrical resistivity measurements. The XRD results reveal that the samples are spinel single phase cubic close packed crystalline materials. The calculated crystallite size ranges between 6 and 8 nm. The behaviour of the lattice constant seems to deviate from the Vegard's law. While X-ray density clearly increases, the bulk density and consequently, the percentage porosity do not exhibit a significant change on increasing the K⁺ content. The SEM micrographs suggest homogeneous distribution of the nanocrystallites in the samples. The dc electrical resistivity exhibits a typical semiconducting behaviour. Substitution of a Mg²⁺ ion by a K⁺ ion provides an extra hole to the system, which forms small polaron. Thermally activated hopping of these small polarons is believed to be the conduction mechanism in the Mg_1−xK_xAl₂O₄. The activation energy of hopping of small polarons has been calculated and found K⁺ ions content dependent.     

The Chromatic Index of a Graph Whose Core is a Cycle of Order at Most 13

Let G be a graph. The core of G, denoted by G _Δ, is the subgraph of G induced by the vertices of degree Δ(G), where Δ(G) denotes the maximum degree of G. A k -edge coloring of G is a function f : E(G) → L such that |L| = k and f (e ₁) ≠ f (e ₂) for all two adjacent edges e ₁ and e ₂ of G. The chromatic index of G, denoted by χ′(G), is the minimum number k for which G has a k-edge coloring. A graph G is said to be Class 1 if χ′(G) = Δ(G) and Class 2 if χ′(G) = Δ(G) + 1. In this paper it is shown that every connected graph G of even order whose core is a cycle of order at most 13 is Class 1.     

Note on new solutions of LR fuzzy linear systems using ranking functions and ABS algorithms

Recently, Ghanbari and Mahdavi-Amiri focused on solving LR fuzzy linear systems by use of ranking functions. They applied a ranking function introduced by Cheng, which is based on the centroid point, to illustrate their method. Also, they presented an important lemma using the centroid formulae provided by Cheng, to determine the centroid point for a class of fuzzy numbers. Unfortunately, they didn’t consider that the formulae are incorrect and have led to some misapplications as pointed out by Wang and his colleagues. Therefore, in this paper, we first show that Lemma 19 of Ghanbari and Mahdavi-Amiri’s paper is not true and then correct it using the centroid formulae suggested by Wang. Finally, we correct the results obtained in Ghanbari and Mahdavi-Amiri’s paper for a special example.     

An experimental investigation of creaming phenomenon using a novel optical method: A case study of mineral oil-in-water emulsion

The present study elucidates the creaming phenomenon of mineral oil-in-water macroemulsion using a new noninvasive method based on turbidimetry. Additionally, microscopic observation of the phenomenon is carried out to derive an in-depth understanding of the mechanisms. Accumulation of the particles in the emulsions under the formed cream is monitored during a relatively prolonged period of time. Backflow of continuous and dispersed phases in temporary channels is observed at the proximity of the cream. In addition to the backflow, a high traffic density of the dispersed particles and deflocculation of the cream are the main reasons for the accumulation of the dispersed phase particles and a temporary stability against creaming. The deflocculation hinders cream growth and increases the stratification of the cream. A low concentration zone of the dispersed phase with the width of ～100?µm is observed under the cream.     

A hybrid DSMC/Navier–Stokes frame to solve mixed rarefied/nonrarefied hypersonic flows over nano‐plate and micro‐cylinder

We extend a hybrid DSMC/Navier–Stokes (NS) approach to unify the DSMC and the NS simulators in one framework capable of solving the mixed non‐equilibrium and near‐equilibrium flow regions efficiently. Furthermore, we use a one‐way state‐based coupling (Dirichlet–Dirichlet boundary‐condition coupling) to transfer the required information from the continuum region to the rarefied one. The current hybrid DSMC–NS frame is applied to the hypersonic flows over nanoflat plate and microcylinder cases. The achieved solutions are compared with the pure DSMC and NS solutions. The results show that the current hybrid approach predicts the surface heat transfer rate and shear stress magnitudes very accurately. Some important conclusions can be drawn from this study. For example, although the shock wave region would be a non‐equilibrium region, it is not necessary to use a pure DSMC simulator to solve it entirely. This is important when the researchers wish to predict the surface properties such as velocity slip, temperature jump, wall heat flux rate, and friction drag magnitudes accurately. Our investigation showed that our hybrid solution time would be at least 40% (for the flat plate) and 35% (for the cylinder) of the time that must be spent by a pure DSMC solver to attain the same accuracy.Copyright © 2013 John Wiley & Sons, Ltd.     

Tf2O as a rapid and efficient promoter for the dehydrative Friedel-Crafts acylation of aromatic compounds with carboxylic acids

The Friedel-Crafts acylation of aromatic compounds with carboxylic acids was investigated in the presence of Tf₂O. The reaction was carried out efficiently and very rapidly under mild reaction conditions without the need of any catalyst.     

Novel polyimides obtained from a new aromatic diamine (BAPO) containing pyridine and 1,3,4‐oxadiazole moieties for removal of Co(II) and Ni(II) ions

Novel, thermally stable polyimides (PIs) containing a 1,3,4‐oxadiazole and pyridine moieties based on a new aromatic diamine 2,5‐bis‐(aminopyridine‐2‐yl)‐1,3,4‐oxadiazole, BAPO, were synthesized. The prepared polymers were soluble in dimethysulfoxide (DMSO) and concentrated sulfuric acid at room temperature as well as in polar and aprotic solvents, such as, N‐methylpyrrolidone (NMP) and N,N‐dimethylacetamide (DMAc) at elevated temperature. Thermal behaviors of the PIs were studied by thermogravimetric analysis/dynamic thermal analysis (TGA‐DTA) and differential scanning calorimetry (DSC). The inherent viscosities of the PI solutions were in the range of 0.38–0.61 dl/g (in DMSO with a concentration of 0.125 g/dl at 25 ± 0.5°C). The removal of Co(II) and Ni(II) ions from aqueous solutions was performed using polymer 6, which was obtained from BAPO and 3,3′,4,4′‐benzophenonetetracarboxylic dianhydride (BTDA). The maximum adsorption capacity was observed for Co(II) ion at pH = 7.0 (110.4 mg g^?1, 1.87 mmol g^?1). Copyright © 2015 John Wiley & Sons, Ltd.