Neutron bombardment of single wall carbon nanohorn (SWCNH): DSC determination of the stored Wigner-Szilard energy

Single wall carbon nanohorn (SWCNH) were neutron-bombarded to a dose of 3.28 × 10¹⁶ n/cm². The Wigner or stored energy was determined by a differential scanning calorimeter and was found 5.49 J/g, 50 times higher than the Wigner energy measured on graphite flakes treated at the same neutron dose. The activation energy for the thermal annealing of the accumulated radiation damage in SWCNH was determined in the range 6.3–6.6 eV against a typical activation energy for the annealing of the radiation-damaged graphite which is in the range of 1.4–1.5 eV. Furthermore the stored energy in neutron-damaged SWCNH is released at 400–430 °C while the main peak in the neutron-damaged graphite occurs at 200–220 °C. The radiation damaged SWCNH were examined with FT-IR spectroscopy showing the formation of acetylenic and aliphatic moieties suggesting the aromatic C=C breakdown caused by the neutron bombardment.     

Enhanced Catalytic Performance of Quasi-HKUST-1 for the Tandem Imine Formation

Copper-based metal-organic framework (Cu₃(BTC)₂(H₂O)₃]_n⋅nH₂OMeOH (HKUST-1) has been subjected to thermolysis under air atmosphere at different temperatures ranging from 100 to 300 °C. This treatment produces the partial removal of ligands, the generation of structural defects and additional porosity in a controlled way. The resulting defective materials denoted according to the literature as quasi-MOFs, were subsequently employed as heterogeneous catalysts in the one pot synthesis of N-benzylideneaniline from aniline and benzyl alcohol in open air as terminal oxidant at 70 °C under base- and dehydrating agent-free conditions. The Q-HKUST catalysts calcined at 240 °C (QH-240) was the most efficient in the series, promoting imine synthesis. Data from Knoevenagel condensation of malononitrile shows that in QH-240 the distances of Cu ions in HKUST-1 cavities are preserved, increasing the Knoevenagel activity, but a strong rearrangement takes place at 300 °C or above. The unsaturated copper active sites with simultaneous presence of micro- and mesopores in QH-240 are responsible for this excellent catalytic performance. The effective parameters on catalytic activity of QH-240 including deligandation temperature, the amount of catalyst, the ratio of reactants, and reaction temperature as well as the stability and recyclability of the catalyst were also investigated. The possible mechanism used by QH-240 follows alcohol aerobic oxidation and subsequent anaerobic condensation of aldehyde intermediate with aniline.     

Range sets and partition sets in connection with congruences and algebraic invariants

With a semigroup of transformationsS, we associate a class of equivalence relations onR(S) (calledclosed under inclusion relations), the set of ranges ofS. We define a new notion of connectedness for semigroups of transformations (calledrange-connectedness). For a range-connectedS, the closed under inclusion relations and the left-zero congruences ofS are dually isomorphic. The ideas above are dualized for the partition sets ofS. We associate withS an ordered pair which measures its range and partition connectedness. We generalize to an arbitrary semigroupT by considering faithful representations ofT by semigroups of transformations. In so doing, we are able to define an algebraic invariant for semigroups.     

Gravitational collapse with tachyon field and barotropic fluid

A particular class of space-time, with a tachyon field, $\phi $ , and a barotropic fluid constituting the matter content, is considered herein as a model for gravitational collapse. For simplicity, the tachyon potential is assumed to be of inverse square form i.e., $V(\phi )\sim \phi ^{-2}$ . Our purpose, by making use of the specific kinematical features of the tachyon, which are rather different from a standard scalar field, is to establish the several types of asymptotic behavior that our matter content induces. Employing a dynamical system analysis, complemented by a thorough numerical study, we find classical solutions corresponding to a naked singularity or a black hole formation. In particular, there is a subset where the fluid and tachyon participate in an interesting tracking behaviour, depending sensitively on the initial conditions for the energy densities of the tachyon field and barotropic fluid. Two other classes of solutions are present, corresponding respectively, to either a tachyon or a barotropic fluid regime. Which of these emerges as dominant, will depend on the choice of the barotropic parameter, $\gamma $ . Furthermore, these collapsing scenarios both have as final state the formation of a black hole.     

Investigating the Temperature Dependency of Oil and Water Relative Permeabilities for Heavy Oil Systems

A look into the literature on the temperature dependency of oil and water relative permeabilities reveals contradictory reports. There are some publications reporting shifts in the water saturation range as well as variations in the relative permeability curves by temperature. On the other hand, some authors have blamed the experimental artifacts, viscous instabilities and fingering issues for these variations. We have performed core flooding experiments to further investigate this issue. Glass bead packs and sand packs were used as the porous media, and Athabasca bitumen with varying viscosities was displaced by hot water at differing temperatures. The unsteady-state method of relative permeability measurement was applied and the experimental data were history matched by a simulator that is tailor made to predict the relative permeabilities. The matches were obtained by varying the relative permeability correlation parameters. The results indicated that the initial water saturation has a direct relation with temperature, while residual oil saturation generally drops at higher temperatures. Although the water saturation range shifts, no direct and unique trend for either oil or water relative permeability is justified. The spread in relative permeabilities especially in the case of higher permeable cores suggests that viscous instabilities are present. As the same saturation shift happens by only changing the oil viscosity, the relative permeability variations with temperature can be attributed to oil to water viscosity ratio changes with temperature. Temperature dependency of relative permeabilities is more related to experimental artifacts, viscous fingering and viscosity changes than fundamental flow properties.     

Prediction of accidental cancellation of different deformation components and optimum fusion orientations

In view of the role of nuclear deformations in the fusion between spherical and deformed nuclei to form super-heavy elements, we try to understand how a cancellation of the different nuclear deformations could arise. We first investigated the correlation between the orientation variation of the deformed nucleus radius and the orientation Coulomb barrier distribution in presence of the higher order deformation components, β₆ and β₈, in addition to the lower order ones. This correlation has been reported in our previous work (Ismail and Seif, 2010) [1] in presence of the lower order (β₂, β₃ and β₄) deformations. Even if there are higher deformations, we found here that the simple expression which describes the deformed target nucleus can be used to predict with good accuracy the behavior of the fusion Coulomb barrier with both orientation and deformation as well as the optimum (cold or hot) fusion configurations. It can predict the orientations of compact and elongated configurations of the interaction and whether they are equatorial or polar or none of them. The value and sign of the deformation parameters ratios with respect to one of them have been used to classify these configurations. We applied the same correlation to predict successfully the mutual cancellation effects between the different deformation components up to β₈. Illustrative examples are given in which the cancellation, at some orientations, brings the fusion barrier back to the spherical case or keeps only the effect of quadrupole deformation, or the effects of both β₂ and β₄.     

A DFT study of carbon nanobuds

In the framework of the density functional theory (DFT) calculations, we present a first time investigation of the properties of four kinds of configurations of carbon nanobuds (CNBs) in which a perfect or defective C60 molecule attaches covalently on the surface of an armchair single-walled carbon nanotube (SWCNT). Chemical shielding (CS) parameters were calculated for the optimized structures. Our results indicate that carbon nanobuds have different values of formation energy, band gap energy, dipole moment, charge transfer and chemical-shielding isotropy (CSI), which result from the many covalent combinations of the fullerenes with the carbon nanotubes. These calculations were carried out using the Gaussian 09 software package.     

A DFT studies of structural and quadrupole coupling constants properties in C-doped BeO nanotubes

In the framework of density functional theory (DFT), we calculated the electronic structures and the quadrupole coupling constants (CQ) in the pristine and carbon doped (C-doped) beryllium oxide nanotubes (BeONTs) for the first time. The pristine and C-doped forms of representative (10, 0) zigzag and (5, 5) armchair models of BeONTs were considered in this study. The structures are allowed to relax by performing all atomic optimization. Formation energies indicate that C-doping of Be atom (CBe form) could be more favorable than C-doping of O atom (CO form) in both zigzag and armchair BeONTs. Gap energies and dipole moments detected the effects of dopant in the (5, 5) armchair models; however, those parameters did not detect any significant changes in the C-doped (10, 0) zigzag BeONT models. The calculated nuclear quadrupole coupling constant for the Be and O nuclei reveal that the pristine models can be divided into layers of nuclei with an equivalent electrostatic environment such that those nuclei at the ends of tubes end up in a strong electrostatic environment when compared to the other nuclei along the length of tubes. Comparison with the available data on the pristine BeONTs reveals the influence of C-doping on the CQ parameters of Be and O atoms in the C-doped structures. For most lattice sites, the degree of influence on the CQ parameters of the zigzag model is larger than that of the armchair model. The calculations were performed based on the B3LYP DFT method and 6-31G^∗ standard basis sets using the Gaussian 09 program package.     

Terseness: Minimal idempotent generating sets for K(n,r)

Let n and r be positive integers with 1 < r < n and let K(n,r) consist of all transformations on X _n = {1,...,n} having image size less than or equal to r. For 1 < r < n, there exist rank-r elements of K(n,r) which are not the product of two rank-r idempotents. With this limitation in mind, we prove that for fixed r, and for all n large enough relative to r, that there exists a minimal idempotent generating set U of K(n,r) such that all rank-r elements of K(n,r) are contained in U ³. Moreover, for all n > r > 1, there exists a minimal idempotent generating set W for K(n,r) such that not every rank-r element is contained in W ³.     

The X (X = C, Si and Ge) doped BN nanotube: A computational study

We have performed density functional theory (DFT) calculations to investigate the influence of X-doping (X = C, Si and Ge) on the properties of the electronic structure of the zigzag boron-nitride nanotubes (BNNTs). A single boron and nitrogen atom in the representative (10, 0) BNNT are doped by the X atoms. Electric field gradient (EFG) tensors have been calculated for the different models of the investigated BNNT and converted to quadrupole coupling constants (CQ) for B-11 and N-14 atoms. Our results indicated that the CQ parameters are changed for N-X bonds more than those for B-X ones. The calculations were carried out using the Gaussian 03 software package.