Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

Collision and adsorption of hydrogen with high incident kinetic energies on a single-walled boron nitride (BN) nanotube have been investigated. Molecular-dynamics (MD) simulations indicate that at incident energies below 14 eV hydrogen bounces off the BN nanotube wall. On the other hand, at incident energies between 14 and 22 eV each hydrogen molecule is dissociated at the exterior wall to form two hydrogen atoms, but only one of them goes through the wall. However, at the incident energies between 23 and 26 eV all of the hydrogen atoms dissociated at the exterior wall are found to be capable of going inside the nanotube and then to recombine to form hydrogen molecules inside the nanotube. Consequently, it is determined that hydrogen should have the incident energy >22 eV to go inside the nanotube. On the other hand, we find that the collisions using the incident energies >26 eV could result in damaging the nanotube structures. In addition our MD simulations find that hydrogen atoms dissociated at the wall cannot bind to either boron or nitrogen atoms in the interior wall of the nanotube.     

Catalytic asymmetric allylation of ketones and a tandem asymmetric allylation/diastereoselective epoxidation of cyclic enones

A simple procedure is reported for the catalytic asymmetric allylation of ketones, utilizing titanium tetraisopropoxide, BINOL, 2-propanol additive, and tetraallylstannane as allylating agent. A variety of ketone substrates, including acetophenone derivatives and alpha,beta-unsaturated cyclic enones, reacted to form tertiary homoallylic alcohols in good yields (67-99%) and with high levels of enantioselectivity (generally >80%). A novel one-pot enantioselective allylation/diastereoselective epoxidation has also been introduced. Thus, upon completion of the allyl addition to conjugated cyclic enones, 1 equiv of tert-butyl hydroperoxide is added and the directed epoxidation of the allylic double bond ensues to afford the epoxy alcohol with high diastereoselectivity.     

The 5Σg and 6Σg Rydberg States of Li2: Observation and Calculation

The ⁷Li₂ 5¹Σ_g⁺ and 6¹Σ_g⁺ states have been studied both experimentally and theoretically. Vibrational levels v=1-26 of the 5¹Σ_g⁺ state and v=2-14 of the 6¹Σ_g⁺ state were observed using pulsed optical-optical double resonance technique. The 5¹Σ_g⁺ state has an unusual potential energy curve with a shelf near v=11. Dunham coefficients for the v=0-9 levels of the 5¹Σ_g⁺ state have been obtained. RKR potential energy curves of these two were generated. Ab initio potentials are in good agreement with the RKR potentials.     

Enhanced cooling of hydrogen atoms by lithium atoms

We present calculated scattering lengths for collisions between various isotopic forms of lithium and hydrogen atoms interacting via singlet and triplet molecular states of LiH. We demonstrate that one bound triplet level is supported for each isotopomer 7LiH, 6LiH, 7LiD, and 6LiD. We obtain large calculated triplet scattering lengths that are stable against uncertainties in the potential. We present elastic and momentum transfer cross sections, and the corresponding rate coefficients, for hydrogen atoms colliding with 7Li atoms. We suggest that enhanced cooling of trapped atomic hydrogen by 7Li atoms is feasible.     

Cell-like structure of unstable oblique detonation wave from high-resolution numerical simulation

A comprehensive numerical study was carried out to investigate the unsteady cell-like structures of oblique detonation waves (ODWs) for a fixed Mach 7 inlet flow over a wedge of 30° turning angle. The effects of grid resolution and activation energy were examined systematically at a dimensionless heat addition of 10. The ODW front remains stable for a low activation energy regardless of grid resolution, but becomes unstable for a high activation energy featuring a cell-like wave front structure. Similar to the situation with an ordinary normal detonation wave (NDW), a continuous increase in the activation energy eventually causes the wave-front oscillation to transit from a regular to an irregular pattern. The wave structure of an unstable ODW, however, differs considerably from that of a NDW. Under the present flow condition, triple points and transverse waves propagate downstream, and the numerical smoke-foil record exhibits traces of triple points that rarely intersect with each other. Several instability-driving mechanisms were conjectured from the highly refined results. Since the reaction front behind a shock wave can be easily destabilized by disturbance inherent in the flowfield, the ODW front becomes unstable and displays cell-like structures due to the local pressure oscillations and/or the reflected shock waves originating from the triple points. The combined effects of various instability sources give rise to a highly unstable and complex flow structure behind an unstable ODW front.     

Thickness‐dependent electroforming behavior of ultra‐thin Ta2O5 resistance switching layer

Electroforming behaviours of Ta₂O₅ resistance switching memory cell with a diameter of 28 nm and different thickness (0.5–2.0 nm) of Ta₂O₅ layer have been examined. The devices showed a constant forming electric field of 0.54 V/nm regardless of Ta₂O₅ thickness. The electroforming with negative bias to top TiN electrode was ascribed to electric field‐ driven migration of oxygen vacancies, originally residing near the bottom interface, toward the top electrode interface and formation of conducting filaments. The estimated electroforming energy (0.094–0.14 eV) was favourably compared with the hopping energy of electrons from the V_O site to a nearby Ta site. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Migration of human neural stem cells toward an intracranial glioma

Many in vivo and in vitro studies have demonstrated the targeted migration of neural stem cells (NSC) to infiltrating brain tumors, including malignant glioma, highlighting a potential therapeutic approach. However, there is not enough information to apply this approach to clinical therapy. The most important things in stem cell therapy for brain tumors involve selecting the appropriate neural progenitor type and optimizing the efficiency of the cell engraftment. By histological analysis using two different live-dyes, human NSCs were shown to migrate away from the transplanted site in the direction of the expanding C6 glioma and to intermix with the tumor bed, especially with the tumor core. This intermixing occurred within 7 days when NSCs were implanted into glioma model. The time course of migratory HB1.F5 with the greatest mobility of three NSC lines was as follows. As early as 3 days after transplantation, several NSCs were found leaving the implant site, primarily approaching microsatellites and frontier cells located near the site of NSC implantation. Through 7 days post-transplantation, massive numbers of NSCs continued to be attracted to and interspersed with C6 glioma, and were finally distributed extensively throughout the whole tumor bed, including the core and penumbra of the tumor mass. However, NSCs appeared to penetrate into the tumor mass very well, whereas normal fibroblast cells could not migrate. These findings strengthen the potential for human NSCs as attractive vehicles to improve therapeutic gene delivery to cancer or glioma if they are optimized to selectively kill neoplastic cells.