Large-scale quantum mechanical simulations of high- Z metals

High-Z metals constitute a particular challenge for large-scale ab initio electronic-structure calculations, as they require high resolution due to the presence of strongly localized states and require many eigenstates to be computed due to the large number of electrons and need to accurately resolve the Fermi surface. Here, we report recent findings on high-Z metals, using an efficient massively parallel planewave implementation on some of the largest computational architectures currently available. We discuss the particular architectures employed and methodological advances required to harness them effectively. We present a pair-correlation function for U, calculated using quantum molecular dynamics, and discuss relaxations of Pu atoms in the vicinity of defects in aged and alloyed Pu. We find that the self-irradiation associated with aging has a negligible effect on the compressibility of Pu relative to other factors such as alloying. The US Goverment’s right to retain a non-exclusive, royalty-free license in and to any copyright is acknowledged.     

First-principles study of the tensile and fracture of the Al/TiN interface

Employing the density functional theory, we investigate the tensile and fracture processes of the Al/TiN(0 0 1) interface. The simulation presents directly the strain–stress relationship, the ideal tensile strength and the process of bond breaking of the system. Through the analysis of deformation, we find that the softer Al layers deform larger than the harder TiN layers during the tensile process. And fracture occurs between the interface and the sub-interface Al layers. In addition, the results show that during the tensile process, the ripple of the interfacial TiN layer decreases gradually with the increment of the strain. Charge transfer was detected from the Al to TiN layers near the interface area during the tensile process by means of charge density and density of states analyses. The charge transfer affects the fracture process. Compared to our previous study of the Al/TiN(1 1 1) interface, the Al/TiN(0 0 1) interface has smaller work of adhesion and larger tensile strength than the Al/TiN(1 1 1) interface. Our investigation shows that the fractures of the Al/TiN(0 0 1) and (1 1 1) interface systems both happen in the Al layers near the interface.     

Sites of alcohol and volatile anaesthetic action on GABA(A) and glycine receptors

Volatile anaesthetics have historically been considered to act in a nonspecific manner on the central nervous system. More recent studies, however, have revealed that the receptors for inhibitory neurotransmitters such as gamma-aminobutyric acid (GABA) and glycine are sensitive to clinically relevant concentrations of inhaled anaesthetics. The function of GABA(A) and glycine receptors is enhanced by a number of anaesthetics and alcohols, whereas activity of the related GABA rho1 receptor is reduced. We have used this difference in pharmacology to investigate the molecular basis for modulation of these receptors by anaesthetics and alcohols. By using chimaeric receptor constructs, we have identified a region of 45 amino-acid residues that is both necessary and sufficient for the enhancement of receptor function. Within this region, two specific amino-acid residues in transmembrane domains 2 and 3 are critical for allosteric modulation of both GABA(A) and glycine receptors by alcohols and two volatile anaesthetics. These observations support the idea that anaesthetics exert a specific effect on these ion-channel proteins, and allow for the future testing of specific hypotheses of the action of anaesthetics.     

An agent-based framework for cooperating expert systems in concurrent engineering

This paper describes an agent-based framework with a tandem integration architecture for cooperating distributed, heterogeneous, and autonomous concurrent engineering systems. The approach has been experimented with using the prototype AGENTS system. It is demonstrated that design tools can be dynamically connected and configured to construct highly complex systems on an incremental basis, designing and proving one system at a time without bothering the rest. A major advantage of the approach is the balance between the interoperability and the autonomy of individual systems.     

Intravitreal tolerance of a new perfluorocarbon vitreous replacement, Multifluor APF-144

OBJECTIVE: To evaluate the intravitreal tolerance of a new perfluorocarbon vitreous replacement, Multifluor APF-144 (perfluorotetramethylcyclohexane). DESIGN: Ten New Zealand albino rabbits (one eye from each) underwent vitrectomy. The vitreous was replaced in five eyes with Multifluor APF-144 and in five eyes with saline (control group). OUTCOME MEASURES: Appearance on indirect ophthalmoscopy, electroretinography recordings before and 2, 4 and 8 weeks after vitrectomy, findings on electron and light microscopy at 8 weeks. RESULTS: Endophthalmitis did not develop in any of the eyes. There was no significant change in electroretinography values for the experimental eyes after vitrectomy. No evidence of retinal toxicity was found on light or electron microscopic examination. CONCLUSIONS: Multifluor APF-144 shows promise as a short-term postoperative retinal tamponading agent.     

A three-dimensional non-epitaxial atomistic growth model for thin-film deposition: effect of surface mobility

The effect of the atomic mobility on a film surface has been studied by using a three-dimensional atomistic thin-film deposition model which simulates three-dimensional thin-film images, surface profiles and cross-sectional area pictures. In addition, quantitative results of surface RMS roughness, average film thickness, atomic coordination number and its distribution, and solid fraction of the deposited thin films, were obtained from the simulations. When the film surface mobility increased from 0.3 to 3.0, RMS roughness decreased from 6.5 to 1.1, solid fraction increased from 0.27 to 0.56 and average film thickness decreased from 40 to 28, due to the reduction of the voids within the film. The full-width half magnitude of the atomic coordination distribution became narrower indicating the increased degree of crystallization. With increase in surface mobility crossing the boundary to 1.5, the film evolved from a porous or loose columnar structure with voids, to a densely packed fibrous grain structure which can be categorized by the zone structure models.     

A behavioral analysis of effective teaching.

Characterizes classroom instruction (CRI) from a behavior analytic perspective. It is argued that effective teaching strategies also serve managerial functions through the development of stimulus control and the management of behavioral choice. The stimulus control properties of CRI are discussed, and research concerning the effects of antecedent events on children's academic performance is reviewed. A theory for predicting choices in behavior, known as matching theory, is presented that evolved out of experimental operant research. The characteristics of CRI that make it particularly suited to matching theory analysis are identified, and research applying matching theory to children's classroom behavior is reviewed. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Beam test of the CsI(Tl) calorimeter for the BELLE detector at the KEK-B factory

We studied the performance of a prototype electromagnetic calorimeter for the BELLE detector at the KEK proton synchrotron for an energy range of 0.25–3.5 GeV. The prototype consisted of an array of 6 × 5 CsI(Tl) crystals with 30 cm length (16.2 radiation lengths) and about 6 cm × 6 cm cross section. The scintillation light of each CsI(Tl) crystal was read out by two large-area PIN photodiodes and charge-sensitive preamplifiers attached at the rear face of the crystal. We measured the energy and position resolution for electrons and the e/π separation for two sets of matrix configurations: one corresponded to the center and the other to the edge of the barrel calorimeter. The overall performance measured by the test proves that the prototype calorimeter is satisfactory for the use in the BELLE detector.