The structural and electronic properties of bulk Pr(2)NiO(4+δ) (δ = 0 and 0.031) were analyzed using first-principles calculations based on the density functional theory (DFT) for application to ...electrode materials in solid-oxide fuel cells (SOFCs). Two structures of Pr(2)NiO(4) were analyzed: one in space group I4/mmm associated with the high temperature tetragonal (HTT) structure, and the other in Bmab with the low temperature orthorhombic (LTO) structure. The main difference between the two structures is the pronounced tilting of the nickelate octahedra found in the Bmab structure. Here, we will show that the difference in the electronic properties between the two structures, i.e. half-metallic for the I4/mmm structure and metallic for the Bmab structure, is attributed to the tilting of the nickelate octahedra. Furthermore, we found that the presence of interstitial O atoms at the Pr(2)O(2) bilayers is responsible for the tilting of the octahedra and thus is a dominant factor in the transition from the I4/mmm structure to the Bmab structure. These results would be of great significance to materials design related to the enhancement of O diffusivity in this material.
Our new distributed mobile cache system, a sustainable distributed Geocast technology, enables data caching temporarily in a designated local area. We released the open software development kit (SDK) ...for embedded systems. This paper explains details of the developed open SDK, an implementation guide, and three applications using this SDK 1 .
This paper presents a proposal of a scheme to collect and manage content and service data belonging to separate multiple WLANs so that Mobile CE devices can use them. Content and service list sharing ...for seamless multiple WLANs access by network switching is proposed. This paper shows the effectiveness of the proposed algorithm using simulations, and describes future work.
Life cycles of large suspension-feeding copepods were investigated in the western subarctic gyre (Oyashio area). Two populations were recognized in Neocalanus flemingeri by body size, life cycle and ...timing of ontogenetic migration.
Many superconductors do not entirely expel magnetic flux-rather, magnetic flux can penetrate the superconducting state in the form of vortices. Moving vortices create resistance, so they must be ...'pinned' to permit dissipationless current flow. This is a particularly important issue for the high-transition-temperature superconductors, in which the vortices move very easily. Irradiation of superconducting samples by heavy ions produces columnar defects, which are considered to be the optimal pinning traps when the orientation of the column coincides with that of the vortex line. Although columnar defect pinning has been investigated using macroscopic techniques, it has hitherto been impossible to resolve individual vortices intersecting with individual defects. Here we achieve the resolution required to image vortex lines and columnar defects in Bi2Sr2CaCu2O8+δ (Bi-2212) thin films, using a 1-MV field-emission electron microscope. For our thin films, we find that the vortex lines at higher temperatures are trapped and oriented along tilted columnar defects, irrespective of the orientation of the applied magnetic field. At lower temperatures, however, vortex penetration always takes place perpendicular to the film plane, suggesting that intrinsic 'background' pinning in the material now dominates.
The catalytic activity of acetylcholinesterase enzyme (AChE) relates to the symptom progress in Alzheimer's disease. Interaction of AChE with rivastigmine (from the medicine) can reduce its catalytic ...activity toward acetylcholine to decelerate the progression of Alzheimer's disease. This research attempts to study the interaction between AChE and rivastigmine, and also acetylcholine (without the presence of rivastigmine) using density functional theory by simplifying the reaction occurs in the active site, which is assumed to be C2H5OH, C3N2H3(Ch3), and CH3COO-. The results suggest that AChE interacts easier with acetylcholine than with rivastigmine, which implies that the medicine does not effectively reduce the catalytic activity of AChE. At this stage, no experimental data is available to be compared with the calculation results. Nonetheless, this study has shown a good prospect to understand the AChE-substrate interaction using a first-principles calculation.
PDF