Dislocation Core Energies and Core Fields from First Principles

Ab initio calculations in bcc iron show that a screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The elastic modeling thus better reproduces the atom displacements observed in ab initio calculations. Including this core field in the computation of the elastic energy allows deriving a core energy which converges faster with the cell size, thus leading to a result which does not depend on the geometry of the dislocation array used for the simulation.Comment: DOI: 10.1103/PhysRevLett.102.05550

Cannabinoid Receptor Involvement in Stress-Induced Cocaine Reinstatement: Potential Interaction with Noradrenergic Pathways

This study examined the role of endocannabinoid signaling in stress-induced reinstatement of cocaine seeking and explored the interaction between noradrenergic and endocannabinergic systems in the process. A well-validated preclinical model for human relapse, the rodent conditioned place preference assay, was used. Cocaine-induced place preference was established in C57BL/6 mice using injections of 15 mg/kg cocaine. Following extinction of preference for the cocaine-paired environment, reinstatement of place preference was determined following 6 min of swim stress or cocaine injection (15 mg/kg, i.p.). The role of endocannabinoid signaling was studied using the cannabinoid antagonist AM-251 (3 mg/kg, i.p.). Another cohort of mice was tested for reinstatement following administration of the cannabinoid agonist CP 55,940 (10, 20, or 40 μg/kg, i.p.). The alpha-2 adrenergic antagonist BRL-44408 (5 mg/kg, i.p.) with or without CP 55,940 (20 μg/kg) was administered to a third group of mice. We found that: (1) AM-251 blocked forced swim-induced, but not cocaine-induced, reinstatement of cocaine-seeking behavior; (2) the cannabinoid agonist CP 55,940 did not reinstate cocaine-seeking behavior when administered alone but did synergize with a non-reinstating dose of the alpha-2 adrenergic antagonist BRL-44408 to cause reinstatement. These results are consistent with the hypothesis that stress exposure triggers the endogenous activation of CB1 receptors and that activation of the endocannabinoid system is required for the stress-induced relapse of the mice to cocaine seeking. Further, the data suggest that the endocannabinoid system interacts with noradrenergic mechanisms to influence stress-induced reinstatement of cocaine-seeking behavior

Dislocation core field. I. Modeling in anisotropic linear elasticity theory

Aside from the Volterra field, dislocations create a core field, which can be modeled in linear anisotropic elasticity theory with force and dislocation dipoles. We derive an expression of the elastic energy of a dislocation taking full account of its core field and show that no cross term exists between the Volterra and the core fields. We also obtain the contribution of the core field to the dislocation interaction energy with an external stress, thus showing that dislocation can interact with a pressure. The additional force that derives from this core field contribution is proportional to the gradient of the applied stress. Such a supplementary force on dislocations may be important in high stress gradient regions, such as close to a crack tip or in a dislocation pile-up

SNPeffect 4.0: on-line prediction of molecular and structural effects of protein-coding variants

Single nucleotide variants (SNVs) are, together with copy number variation, the primary source of variation in the human genome and are associated with phenotypic variation such as altered response to drug treatment and susceptibility to disease. Linking structural effects of non-synonymous SNVs to functional outcomes is a major issue in structural bioinformatics. The SNPeffect database (http://snpeffect.switchlab.org) uses sequence- and structure-based bioinformatics tools to predict the effect of protein-coding SNVs on the structural phenotype of proteins. It integrates aggregation prediction (TANGO), amyloid prediction (WALTZ), chaperone-binding prediction (LIMBO) and protein stability analysis (FoldX) for structural phenotyping. Additionally, SNPeffect holds information on affected catalytic sites and a number of post-translational modifications. The database contains all known human protein variants from UniProt, but users can now also submit custom protein variants for a SNPeffect analysis, including automated structure modeling. The new meta-analysis application allows plotting correlations between phenotypic features for a user-selected set of variants

Imaging morphological details and pathological differences of red blood cells using tapping-mode AFM

The surface topography of red blood cells (RBCs) was investigated under nearphysiological conditions using atomic force microscopy (AFM). An immobilization protocol was established where RBCs are coupled via molecular bonds of the membrane glycoproteins to wheat germ agglutinin (WGA), which is covalently and flexibly tethered to the support. This results in a tight but noninvasive attachment of the cells. Using tappingmode AFM, which is known as gentle imaging mode and therefore most appropriate for soft biological samples like erythrocytes, it was possible to resolve membrane skeleton structures without major distortions or deformations of the cell surface. Significant differences in the morphology of RBCs from healthy humans and patients with systemic lupus erythematosus (SLE) were observed on topographical images. The surface of RBCs from SLE patients showed characteristic circularshaped holes with approx. 200 nm in diameter under physiological conditions, a possible morphological correlate to previously published changes in the SLE erythrocyte membrane

Channel flow with large longitudinal ribs

We present data from direct numerical simulations of flow through channels containing large, longitudinal, surface-mounted, rectangular ribs at various spanwise spacings, which lead to secondary flows. It is shown that appropriate modifications to the classical log-law, predicated on a greater wetted surface area than in a plane channel, lead to a log-law-like region in the spanwise-averaged axial mean velocity profiles, even though local profiles may be very different. The secondary flows resulting from the presence of the ribs are examined and their effects discussed. Comparing our results with the literature we conclude that the sense of the secondary flows is largely independent of the particular rib spacing whether normalised by channel depth or rib width. The strength of the secondary flows, however, is shown to depend on the ratio of rib spacing to rib width and on Reynolds number. Topological features of the secondary flow structure are illustrated via a critical point analysis and shown to be characterised in all cases by a free stagnation point above the centre of the rib. Finally, we show that if the domain size is chosen as a ‘minimal channel’ size, rather than a size which allows adequate development of the usual outer layer flow structures, the secondary flows can be affected and this leads inevitably to differences in the near-rib flows so that for ribbed channels, unlike plain channels, it is unwise to use minimal domains to identify details of the near-wall flow

Recognizing flu-like symptoms from videos

© 2014 Hue Thi et al.; licensee BioMed Central Ltd. Background: Vision-based surveillance and monitoring is a potential alternative for early detection of respiratory disease outbreaks in urban areas complementing molecular diagnostics and hospital and doctor visit-based alert systems. Visible actions representing typical flu-like symptoms include sneeze and cough that are associated with changing patterns of hand to head distances, among others. The technical difficulties lie in the high complexity and large variation of those actions as well as numerous similar background actions such as scratching head, cell phone use, eating, drinking and so on. Results: In this paper, we make a first attempt at the challenging problem of recognizing flu-like symptoms from videos. Since there was no related dataset available, we created a new public health dataset for action recognition that includes two major flu-like symptom related actions (sneeze and cough) and a number of background actions. We also developed a suitable novel algorithm by introducing two types of Action Matching Kernels, where both types aim to integrate two aspects of local features, namely the space-time layout and the Bag-of-Words representations. In particular, we show that the Pyramid Match Kernel and Spatial Pyramid Matching are both special cases of our proposed kernels. Besides experimenting on standard testbed, the proposed algorithm is evaluated also on the new sneeze and cough set. Empirically, we observe that our approach achieves competitive performance compared to the state-of-the-arts, while recognition on the new public health dataset is shown to be a non-trivial task even with simple single person unobstructed view. Conclusions: Our sneeze and cough video dataset and newly developed action recognition algorithm is the first of its kind and aims to kick-start the field of action recognition of flu-like symptoms from videos. It will be challenging but necessary in future developments to consider more complex real-life scenario of detecting these actions simultaneously from multiple persons in possibly crowded environments

Screw dislocation in zirconium: An ab initio study

Plasticity in zirconium is controlled by 1/3 screw dislocations gliding in the prism planes of the hexagonal close-packed structure. This prismatic and not basal glide is observed for a given set of transition metals like zirconium and is known to be related to the number of valence electrons in the d band. We use ab initio calculations based on the density functional theory to study the core structure of screw dislocations in zirconium. Dislocations are found to dissociate in the prism plane in two partial dislocations, each with a pure screw character. Ab initio calculations also show that the dissociation in the basal plane is unstable. We calculate then the Peierls barrier for a screw dislocation gliding in the prism plane and obtain a small barrier. The Peierls stress deduced from this barrier is lower than 21 MPa, which is in agreement with experimental data. The ability of an empirical potential relying on the embedded atom method (EAM) to model dislocations in zirconium is also tested against these ab initio calculations

Primary and secondary electrical space power based on advanced PEM systems

For new space ventures, power continues to be a pacing function for mission planning and experiment endurance. Although electrochemical power is a well demonstrated space power technology, current hardware limitations impact future mission viability. In order to document and augment electrochemical technology, a series of experiments for the National Aeronautics and Space Administration Lewis Research Center (NASA LeRC) are underway at the Los Alamos National Laboratory that define operational parameters on contemporary proton exchange membrane (PEM) hardware operating with hydrogen and oxygen reactants. Because of the high efficiency possible for water electrolysis, this hardware is also thought part of a secondary battery design built around stored reactants - the so-called regenerative fuel cell. An overview of stack testing at Los Alamos and of analyses related to regenerative fuel cell systems are provided in this paper. Finally, this paper describes work looking at innovative concepts that remove complexity from stack hardware with the specific intent of higher system reliability. This new concept offers the potential for unprecedented electrochemical power system energy densities