Synthesis of Novel 1‐(Benzo[d]thiazol‐2‐yl)‐1H‐pyrrol‐2(5H)‐ones

The titled products comprising of two mutually merged bioactive nucleuses, 2‐aminobenzo[d]thiazole and 2,5‐dihydropyrrole rings, were obtained from the reaction between dialkyl acetylenedicarboxylates and alkyl 2‐(benzo[d]thiazol‐2‐yl)amino‐2‐oxoacetates in the presence of triphenylphosphine at RT.     

Small-scale effect on the vibration of thin nanoplates subjected to a moving nanoparticle via nonlocal continuum theory

The vibration of elastic thin nanoplates traversed by a moving nanoparticle involving Coulomb friction is investigated using the nonlocal continuum theory of Eringen. The eigen function technique and the Laplace transform method are employed to solve the governing equations of the nanoplate. The explicit expressions of the in-plane and transverse displacements are obtained when the moving nanoparticle traverses the nanoplate on an arbitrary straight line. In a special case, the obtained results are also compared with those of other researchers and a reasonably good agreement is achieved. The effects of small-scale parameters and velocity of the moving nanoparticle on the dynamic response as well as the dynamic amplitude factors (DAFs) of the in-plane and transverse displacements are then explored in some detail. The results indicate that the magnitude of DAF of the transverse displacement of the nanoplate (i.e., DAF_w) increases with the first small-scale effect parameter, irrespective of the values of the second small-scale effect parameter and the velocity of the moving nanoparticle. As the first small-scale effect parameter grows, the maximum values of DAF_w as a function of the moving nanoparticle velocity increase and generally occur in the lower levels of the moving nanoparticle velocity.     

Investigating the interactions of the first 17 amino acid residues of Huntingtin with lipid vesicles using mass spectrometry and molecular dynamics

The first 17 amino acid residues of Huntingtin protein (Nt17 of htt) are thought to play an important role in the protein's function; Nt17 is one of two membrane binding domains in htt. In this study the binding ability of Nt17 peptide with vesicles comprised of two subclasses of phospholipids is studied using electrospray ionization ‐ mass spectrometry (ESI‐MS) and molecular dynamics (MD) simulations. Overall, the peptide is shown to have a greater propensity to interact with vesicles of phosphatidylcholine (PC) rather than phosphatidylethanolamine (PE) lipids. Mass spectra show an increase in lipid‐bound peptide adducts where the ordering of the number of such specie is 1,2‐dioleoyl‐sn‐glycero‐3‐phosphocholine (DOPC) > 1‐palmitoyl‐2‐oleoyl‐glycero‐3‐phosphocholine (POPC) > 1‐palmitoyl‐2‐oleoyl‐sn‐glycero‐3 phosphoethanolamine (POPE). MD simulations suggest that the compactness of the bilayer plays a role in governing peptide interactions. The peptide shows greater disruption of the DOPC bilayer order at the surface and interacts with the hydrophobic tails of lipid molecules via hydrophobic residues. Conversely, the POPE vesicle remains ordered and lipids display transient interactions with the peptide through the formation of hydrogen bonds with hydrophilic residues. The POPC system displays intermediate behavior with regard to the degree of peptide‐membrane interaction. Finally, the simulations suggest a helix stabilizing effect resulting from the interactions between hydrophobic residues and the lipid tails of the DOPC bilayer.     

Structural paradigms in macropolyhedral boranes

Macropolyhedral borane clusters are concave polyhedra constituting fused convex simple polyhedra. They are formally obtained by condensation of simple polyhedral boranes under elimination of between one and four BH(3) or isoelectronic units. The number of eliminated vertexes from simple polyhedra equals the number of shared vertexes in macropolyhedral boranes. For each of the eight classes with general formulae ranging from B(n)H(n-4) to B(n)H(n+10), more than one structure type is possible, differing in the number of shared vertexes and in the types of the two combined cluster fragments. However, only one type of "potential structures" is represented by experimentally known examples and is found to be favored by theoretical calculations. A sophisticated system exists among the favored macropolyhedral borane structures. For each class of macropolyhedral boranes, the number of skeletal electron pairs is directly related to the general formula, the number of shared vertexes and the type of fused cluster fragments. In order to predict the distribution of vertexes among the fused fragments, we propose the concept of preferred fragments. Preferred fragments are those usually present in the thermodynamically most stable structure of a given class of macropolyhedral boranes and are also frequently observed in the experimentally known structures. This allows us to completely predict the cluster framework of the thermodynamically most stable macropolyhedral borane isomers.     

Investigation of turbulent flow past a flagged short finite circular cylinder

This study was conducted to investigate the flow structures of turbulent flow passing over a short finite cylinder in which a rigid flag is attached to the rear of the cylinder, in wake region. The length-to-diameter ratio of the cylinder was chosen to be L/D = 2, whereas the rigid flag had a width-to-diameter ratio of W/D = 1.5. Wall-adapted large-eddy simulation (LES-WALE) was used to resolve unsteady turbulent flow structures. The far field Reynolds number based on cylinder diameter was chosen to be 20,000. The results were compared with the regular case wherein no flag was attached to the cylinder. Results revealed that the flow pattern behind the cylinder with flag was totally different in comparison with the regular case one. However, top free end of the cylinder was not influenced by the flag in contrast with the wake region. At far downstream from the cylinder, most of the flow structures in both cases appeared the same. The horseshoe vortices in both cases appeared to be an unsteady phenomenon, with slightly different patterns. Moreover, in the case of flag attachment, the pressure coefficient was smaller than that of with no flag. Finally, it was shown that the main and secondary Strouhal numbers locations were different in both cases.     

Polynomial identities and maximal subgroups of skew linear groups

Suppose that D is a division ring with center F and N is a non-central normal subgroup of GL _n (D). In this paper we generalize some known results about maximal subgroups of GL _n (D) to maximal subgroups of N. More precisely, we prove that if M is a maximal subgroup of N such that F[M] satisfies a polynomial identity and contains an algebraic element over F or and either n ≥ 2 or n = 1 and M is not abelian, then [D : F] < ∞. This research was partially supported by a grant from IPM (No. 85160047).     

Structural relationships among two vertex sharing macropolyhedral boranes

Various two vertex sharing macropolyhedral boranes were computed at the B3LYP/6-311 + G**//B3LYP/6-31G* level of theory to determine the preferred fragments for the thermodynamically most stable isomers. These are nido-10 and arachno-9 vertex fragments for neutral macropolyhedral boranes. The thermodynamically most stable isomers of the nido:nido-, arachno:nido- and arachno:arachno-macropolyhedral borane classes are structurally related to each other by the successive removal of one open face vertex as in the case of simple polyhedral boranes. For these classes, the stabilities of the thermodynamically most stable macropolyhedra relative to isomeric simple polyhedra follow similar trends with respect to the number of skeletal electrons.     

Enhanced Efficiency of Dye–sensitized Solar Cells Based on Bulk Synthesized TiO2 Nanorods Annealed at Different Temperatures

In this study, bulk TiO₂ nanorods are synthesized by hydrothermal method in order to be used in the dye‐sensitized solar cells (DSSCs). These nanorods are annealed at different temperatures and deposited electrophoretically. The influence of post heat treatment has been thoroughly investigated on fabricated DSSCs using electrochemical impedance spectroscopy (EIS). The results have revealed that the diameter, size and density of the prepared bulk nanorods are function of annealing temperatures. Optimization of the prepared DSSCs has led to an improved efficiency (ca. 3.82%) under AM 1.5 simulated sunlight.     

Longitudinal,transverse, and torsional vibrations and stabilities of axially moving single-walled carbon nanotubes

Thanks to the brilliant mechanical properties of single-walled carbon nanotubes (SWCNTs), they are suggested as high speed nanoscale vehicles. To date, various aspects of vibrations of SWCNTs have been addressed; however, vibrations and instabilities of moving SWCNTs have not been thoroughly assessed. Herein, vibrational properties of an axially moving SWCNT with simply supported ends are studied using nonlocal Rayleigh beam theory. Employing assumed mode and Galerkin methods, the discrete governing equations pertinent to longitudinal, transverse, and torsional motions of the moving SWCNT are obtained. The resulting eigenvalue equations are then numerically solved. The speeds corresponding to the initiation of the instability within the moving nanostructure are calculated. The roles of the speed of the moving SWCNT, small-scale parameter, and aspect ratio on the characteristics of longitudinal, transverse, and torsional vibrations of axially moving SWCNTs are scrutinized. The obtained results show that the appearance of the small-scale parameter would result in the occurrence of both divergence and flutter instabilities at lower levels of the speed.