Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study

The free surface effects on stacking fault and twin formation in fcc metals (Al, Cu, and Ni) were examined by first-principles calculations based on density functional theory (DFT). It is found that the generalized planar fault (GPF) energies of Ni are much larger than bulk Ni with respect to Al and Cu. The discrepancy is attributed to the localized relaxation of Ni nanofilm to accommodate the large expansion of the inter-planar separation induced at the fault plane. The localized relaxation can be coupled to the electronic structure of Ni nanofilms. (C) 2011 Elsevier B.V. All rights reserved.

Enantiospecific first total synthesis of (6S,7R)-silphiperfolan-6-ol

Enantiospecific first total synthesis of the angular triquinane sesquiterpene (65,7R)-silphiperfolan-6-ol has been accomplished, starting from 2-(3-isopropenyl-2-methylene-1-methylcyclopent-1-yl)acetic acid (readily available from (R)-limonene) employing an efficient, regioselective intramolecular rhodium carbenoid insertion into the CH bond of a tertiary methyl group as the key step. (C) 2012 Elsevier Ltd. All rights reserved.

Estimation of the shear transformation zone size fin a bulk metallic glass through statistical a analysis of the first pop-in stresses during spherical nanoindentation

The size of the shear transformation zone (STZ) that initiates the elastic to plastic transition in a Zr-based bulk metallic glass was estimated by conducting a statistical analysis of the first pop-in event during spherical nanoindentation. A series of experiments led us to a successful description of the distribution of shear strength for the transition and its dependence on the loading rate. From the activation volume determined by statistical analysis the STZ size was estimated based on a cooperative shearing model. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Non-polio enterovirus association with persistent diarrhea in children as revealed by a follow-up study of an Indian cohort during the first two years of life

Background: We recently reported significant association of non-polio enteroviruses (NPEVs) with acute diarrhea in children. Persistent diarrhea (PD) remains a major cause of morbidity and mortality in infants below two years of age in developing countries. Understanding age-dependent frequency and duration of NPEV infections is important to determine their association with persistent diarrhea and disease burden. Objectives: A cohort of 140 infants was followed for 6 months to 2 years of age to determine the frequency, duration, and association with PD of NPEV infections in comparison with rotavirus and other agents. Study design: Stool samples were collected every 14 days, and diarrheal episodes and their duration were recorded. Enteroviruses were characterized by RT-PCR and VP1 gene sequence analysis, rotavirus by electropherotyping, and other agents by PCR. Results: Of 4545 samples, negative for oral polio vaccine strains, 3907 (85.96%) and 638 (14.04%) were NPEV-negative and NPEV-positive, respectively, representing 403 (8.87%) infection episodes. About 68% of NPEV infections occurred during the first year with every child having at least one episode lasting between four days and four months. Approximately 38% and 22% of total diarrheal episodes were positive for NPEV and RV, respectively. While about 18% of NPEV infection episodes were associated with diarrhea, 6% being persistent, 13% of total diarrheal episodes were persistent involving infections by monotype NPEV strains or sequential infections by multiple strains and other agents. Conclusions: This is the first report revealing NPEVs as the single most frequently and persistently detected viral pathogen in every PD episode. (C) 2014 Elsevier B.V. All rights reserved.

First and second law thermodynamic analysis of air and oxy-steam biomass gasification

Gasification is an energy transformation process in which solid fuel undergoes thermochemical conversion to produce gaseous fuel, and the two most important criteria involved in such process to evaluate the performance, economics and sustainability of the technology are: the total available energy (exergy) and the energy conserved (energy efficiency). Current study focuses on the energy and exergy analysis of the oxy-steam gasification and comparing with air gasification to optimize the H-2 yield, efficiency and syngas energy density. Casuarina wood is used as a fuel, and mixture of oxygen and steam in different proportion and amount is used as a gasifying media. The results are analysed with respect to varying equivalence ratio and steam to biomass ratio (SBR). Elemental mass balance technique is employed to ensure the validity of results. First and second law thermodynamic analysis is used towards time evaluation of energy and exergy analysis. Different component of energy input and output has been studied carefully to understand the influence of varying SBR on the availability of energy and irreversibility in the system to minimize the losses with change in input parameters for optimum performance. The energy and exergy losses (irreversibility) for oxy-steam gasification system are compared with the results of air gasification, and losses are found to be lower in oxy-steam thermal conversion; which has been argued and reasoned due to the presence of N-2 in the air-gasification. The maximum exergy efficiency of 85% with energy efficiency of 82% is achieved at SBR of 0.75 on the molar basis. It has been observed that increase in SBR results in lower exergy and energy efficiency, and it is argued to be due to the high energy input in steam generation and subsequent losses in the form of physical exergy of steam in the product gas, which alone accounts for over 18% in exergy input and 8.5% in exergy of product gas at SBR of 2.7. Carbon boundary point (CBP), is identified at the SBR of 1.5, and water gas shift (WGS) reaction plays a crucial role in H-2 enrichment after carbon boundary point (CBP) is reached. Effects of SBR and CBP on the H-2/CO ratio is analysed and discussed from the perspective of energy as well as the reaction chemistry. Energy density of syngas and energy efficiency is favoured at lower SBR but higher SBR favours H-2 rich gas at the expense of efficiency. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

The effect of gamma-gamma ` interface on the tensile and shear strengths of nickel-based superalloys: A first-principles study

First-principles density functional theory has been used to evaluate the shear and cleavage strength in terms of Griffith work and generalized stacking fault energy (GSF) of (001) plane for gamma, gamma' and gamma-gamma' system as a function of distance from the gamma/gamma' interface. Calculation of Griffith work suggests higher cleavage energy for bulk gamma as compared to gamma' while the GSF calculation suggests higher shear strength for bulk gamma' as compared to gamma. It has been found that the shear strength of the cubic plane of the gamma/gamma' interface is marginally lower than those of bulk gamma and gamma' phases. (C) 2014 Elsevier B.V. All rights reserved.

Chaperone protein HYPK interacts with the first 17 amino acid region of Huntingtin and modulates mutant HTT-mediated aggregation and cytotoxicity

Huntington's disease is a polyglutamine expansion disorder, characterized by mutant HTT-mediated aggregate formation and cytotoxicity. Many reports suggests roles of N-terminal 17 amino acid domain of HTT (HTT-N17) towards subcellular localization, aggregate formation and subsequent pathogenicity induced by N-terminal HTT harboring polyQ stretch in pathogenic range. HYPK is a HTT-interacting chaperone which can reduce N-terminal mutant HTT-mediated aggregate formation and cytotoxicity in neuronal cell lines. However, how HYPK interacts with N-terminal fragment of HTT remained unknown. Here we report that specific interaction of HYPK with HTT-N17 is crucial for the chaperone activity of HYPK. Deletion of HTT-N17 leads to formation of tinier, SDS-soluble nuclear aggregates formed by N-terminal mutant HTT. The increased cytotoxicity imparted by these tiny aggregates might be contributed due to loss of interaction with HYPK. (C) 2014 Elsevier Inc. All rights reserved.

Effect of oxygen vacancies on the elastic properties of zinc oxide: A first-principles investigation

The effect of oxygen vacancies on the elastic properties of zinc oxide (ZnO) is examined using first-principles calculations based on density functional theory. Formation energies of vacancies in different types of oxygen deficient structures were analyzed to ascertain their stability. This analysis reveals that the doubly-charged oxygen vacancy under zinc-rich growth conditions is the most stable. Results show considerable degradation of some of the elastic moduli due to the presence of oxygen vacancies, which is in agreement with recent experiments. The decrease observed in elastic constants is more pronounced with increase in vacancy concentration. Further, the charge state of the defect structure was found to influence the shear elastic constants. Evaluation of elastic anisotropy of stoichiometric and oxygen deficient ZnO indicates the significant anisotropy in elastic properties and stiff c-axis orientation. (C) 2014 Elsevier B.V. All rights reserved.

Impact of compost, vermicompost and biochar on soil fertility, maize yield and soil erosion in Northern Vietnam: A three year mesocosm experiment

Compost, vermicompost and biochar amendments are thought to improve soil quality and plant yield. However, little is known about their long-term impact on crop yield and the environment in tropical agro-ecosystems. In this study we investigated the effect of organic amendments (buffalo manure, compost and verrnicompost) and biochar (applied alone or with vermicompost) on plant yield, soil fertility, soil erosion and water dynamics in a degraded Acrisol in Vietnam. Maize growth and yield, as well as weed growth, were examined for three years in terrestrial mesocosms under natural rainfall. Maize yield and growth showed high inter-annual variability depending on the organic amendment. Vermicompost improved maize growth and yield but its effect was rather small and was only significant when water availability was limited (year 2). This suggests that vermicompost could be a promising substrate for improving the resistance of agrosystems to water stress. When the vermicompost biochar mixture was applied, further growth and yield improvements were recorded in some cases. When applied alone, biochar had a positive influence on maize yield and growth, thus confirming its interest for improving long-term soil productivity. All organic amendments reduced water runoff, soil detachment and NH4+ and NO3- transfer to water. These effects were more significant with vermicompost than with buffalo manure and compost, highlighting that the beneficial influence of vermicompost is not limited to its influence on plant yield. In addition, this study showed for the first time that the combination of vermicompost and biochar may not only improve plant productivity but also reduce the negative impact of agriculture on water quality. (C) 2015 Elsevier B.V. All rights reserved.

First hyperpolarizability of Ru-half-sandwich complexes: The effect of halogen atom substitution on the ancillary ligand

The first hyperpolarizability (beta) of a series of half-sandwich Ru complexes with a mercaptobenzothiazole ligand bearing a halogen atom substitution in the para-position has been investigated by hyper-Rayleigh scattering and quantum chemical calculations. The heterocyclic ligand with a bromine atom in the para position makes it a very good donor and charge flows to the Ru center enhancing the beta value of the complex by a factor of 2 compared to the complex with the ligand without the halogen substitution. The resonance (+R) and the inductive (-I) effects exerted by the halogen atom in the para position push electrons in opposing directions in the complex. For the Br and Cl atoms the resonance effect dominates which enables the ligand to donate electrons to the metal center thereby increasing the hyperpolarizability whereas for the fluorine atom, the inductive effect is dominant which reduces the charge flow to the metal and the hyperpolarizability drops even below that of the unsubstituted ligand. This unprecedented halogen atom effect on beta of metal complexes is reported. (C) 2015 Elsevier By. All rights reserved.

Multi-transform based spectral element to include first order shear deformation in plates

For obtaining dynamic response of structure to high frequency shock excitation spectral elements have several advantages over conventional methods. At higher frequencies transverse shear and rotary inertia have a predominant role. These are represented by the First order Shear Deformation Theory (FSDT). But not much work is reported on spectral elements with FSDT. This work presents a new spectral element based on the FSDT/Mindlin Plate Theory which is essential for wave propagation analysis of sandwich plates. Multi-transformation method is used to solve the coupled partial differential equations, i.e., Laplace transforms for temporal approximation and wavelet transforms for spatial approximation. The formulation takes into account the axial-flexure and shear coupling. The ability of the element to represent different modes of wave motion is demonstrated. Impact on the derived wave motion characteristics in the absence of the developed spectral element is discussed. The transient response using the formulated element is validated by the results obtained using Finite Element Method (FEM) which needs significant computational effort. Experimental results are provided which confirms the need to having the developed spectral element for the high frequency response of structures. (C) 2015 Elsevier Ltd. All rights reserved.

Damage quantification under sliding and seizure condition using first-of-a-kind fretting machine

In a practical situation, it is difficult to model exact contact conditions clue to challenges involved in the estimation of contact forces, and relative displacements between the contacting bodies. Sliding and seizure conditions were simulated on first-of-a-kind displacement controlled system. Self-mated stainless steels have been investigated in detail. Categorization of contact conditions prevailing at the contact interface has been carried out based on the variation of coefficient of friction with number of cycles, and three-dimensional fretting loops. Surface and subsurface micro-cracks have been observed, and their characteristic shows strong dependence on loading conditions. Existence of shear bands in the subsurface region has been observed for high strain and low strain rate loading conditions. Studies also include the influence of initial surface roughness on the damage under two extreme contact conditions. (C) 2013 Elsevier B.V. All rights reserved.

A carboxy terminal domain of the L protein of rinderpest virus possesses RNA triphosphatase activity - The first enzyme in the viral mRNA capping pathway

The large protein L of negative-sense RNA viruses is a multifunctional protein involved in transcription and replication of genomic RNA. It also possesses enzymatic activities involved in capping and methylation of viral mRNAs. The pathway for mRNA capping followed by the L protein of the viruses in the Morbillivirus genus has not been established, although it has been speculated that these viruses may follow the unconventional capping pathway as has been shown for some viruses of Rhabdoviridae family. We had earlier shown that the large protein L of Rinderpest virus expressed as recombinant L-P complex in insect cells as well as the ribonucleoprotein complex from purified virus possesses RNA triphosphatase (RTPase) and guanylyltransferase activities, in addition to RNA dependent RNA polymerase activity. In the present work, we demonstrate that RTPase as well as nucleoside triphosphatase (NTPase) activities are exhibited by a subdomain of the L protein in the C terminal region (a.a. 1640 1840). The RTPase activity depends absolutely on a divalent cation, either magnesium or manganese. Both the RTPase and NTPase activities of the protein show dual metal specificity. Two mutant proteins having alanine mutations in the glutamic acid residues in motif-A of the RTPase domain did not show RTPase activity, while exhibiting reduced NTPase activity suggesting overlapping active sites for the two enzymatic functions. The RTPase and NTPase activities of the L subdomain resemble those of the Vaccinia capping enzyme D1 and the baculovirus LEF4 proteins. (C) 2015 Elsevier Inc. All rights reserved.

Defensa de la vida física del paciente en estado terminal : entre la dignidad y la autonomía

Resumen: Proponemos un análisis crítico de los fundamentos que sustentan la llamada “Ley de Muerte Digna” incorporada en la Ley que consagra la regulación de los derechos del paciente, historia clínica, consentimiento informado, (Art. 2º, inc. “e” párr. 2º de la Ley 26.529 modificada por la Ley 26.742), que introduce en nuestro país la existencia real de un sistema eutanásico formal sin fundamentos de orden científico, éticos e incluso jurídicos. ¿Es moralmente lícito suprimir la vida del enfermo terminal?, ¿la legalización de esta práctica eutanásica es la primera piedra de una nueva “cultura” de la vida? Entendemos que la llamada “tesis de la autonomía”, fundante de la reforma legislativa en cuestión, desde una óptica Bioética personalista, merece serias objeciones bioéticas ya que puede distorsionar gravemente el ejercicio de la medicina y la relación médico paciente.

The art of human rights : enriching the life of the law school through drawings and other visual resource

In the life of the Law School, focus on the “visual” can operate at three different levels: learning, teaching, and examining (legal concepts). My main interest in this paper is to explore the latter level, “examining”, broadly considered so as to encompass evaluation in general. Furthermore, that interest is pinned down here to the area of constitutional rights and human rights in general, even though the conclusions reached can (and should) likely be extrapolated to other areas of the law... In effect, the first logical step regarding the relevance of the visual approach has to do with using it yourself when you study —assuming that you came to the conclusion that you are a “visual learner”. As you know, VARK theorists propose a quadripartite classification of learners. The acronym VARK stands for Visual, Aural, Read/write, and Kinesthetic sensory modalities that are used for learning information. This model was designed in the late 80s by Neil Fleming and it has received some acceptance and a lot of attention...