1,111 research outputs found
Transition-metal interactions in aluminum-rich intermetallics
The extension of the first-principles generalized pseudopotential theory
(GPT) to transition-metal (TM) aluminides produces pair and many-body
interactions that allow efficient calculations of total energies. In
aluminum-rich systems treated at the pair-potential level, one practical
limitation is a transition-metal over-binding that creates an unrealistic TM-TM
attraction at short separations in the absence of balancing many-body
contributions. Even with this limitation, the GPT pair potentials have been
used effectively in total-energy calculations for Al-TM systems with TM atoms
at separations greater than 4 AA. An additional potential term may be added for
systems with shorter TM atom separations, formally folding repulsive
contributions of the three- and higher-body interactions into the pair
potentials, resulting in structure-dependent TM-TM potentials. Towards this
end, we have performed numerical ab-initio total-energy calculations using VASP
(Vienna Ab Initio Simulation Package) for an Al-Co-Ni compound in a particular
quasicrystalline approximant structure. The results allow us to fit a
short-ranged, many-body correction of the form a(r_0/r)^{b} to the GPT pair
potentials for Co-Co, Co-Ni, and Ni-Ni interactions.Comment: 18 pages, 5 figures, submitted to PR
Perovskite-perovskite tandem photovoltaics with optimized bandgaps
We demonstrate four and two-terminal perovskite-perovskite tandem solar cells
with ideally matched bandgaps. We develop an infrared absorbing 1.2eV bandgap
perovskite, , that can deliver 14.8 %
efficiency. By combining this material with a wider bandgap
material, we reach monolithic two
terminal tandem efficiencies of 17.0 % with over 1.65 volts open-circuit
voltage. We also make mechanically stacked four terminal tandem cells and
obtain 20.3 % efficiency. Crucially, we find that our infrared absorbing
perovskite cells exhibit excellent thermal and atmospheric stability,
unprecedented for Sn based perovskites. This device architecture and materials
set will enable 'all perovskite' thin film solar cells to reach the highest
efficiencies in the long term at the lowest costs
Gendered Representations of Male and Female Social Actors in Iranian Educational Materials
This research investigates the representations of gendered social actors within the subversionary discourse of equal educational opportunities for males and females in Iranian English as a Foreign Language (EFL) books. Using critical discourse analysis (CDA) as the theoretical framework, the authors blend van Leeuwen’s (Texts and practices: Readings in critical discourse analysis, Routledge, London, 2003) ‘Social Actor Network Model’ and Sunderland’s (Gendered discourses, Palgrave Macmillan, Hampshire, 2004) ‘Gendered Discourses Model’ in order to examine the depictions of male and female social actors within this gendered discourse. The gendered discourse of equal opportunities was buttressed by such representations within a tight perspective in proportion to gender ideologies prevailing in Iran. Resorting to CDA, we can claim that resistance against such gendered discourse in Iranian EFL textbooks militates against such gender norms. These representations of male and female social actors in school books are indicative of an all-encompassing education, reinforcing that the discourse of equal opportunities is yet to be realized in the education system of Iran
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Dysregulated protocadherin-pathway activity as an intrinsic defect in induced pluripotent stem cell-derived cortical interneurons from subjects with schizophrenia.
We generated cortical interneurons (cINs) from induced pluripotent stem cells derived from 14 healthy controls and 14 subjects with schizophrenia. Both healthy control cINs and schizophrenia cINs were authentic, fired spontaneously, received functional excitatory inputs from host neurons, and induced GABA-mediated inhibition in host neurons in vivo. However, schizophrenia cINs had dysregulated expression of protocadherin genes, which lie within documented schizophrenia loci. Mice lacking protocadherin-α showed defective arborization and synaptic density of prefrontal cortex cINs and behavioral abnormalities. Schizophrenia cINs similarly showed defects in synaptic density and arborization that were reversed by inhibitors of protein kinase C, a downstream kinase in the protocadherin pathway. These findings reveal an intrinsic abnormality in schizophrenia cINs in the absence of any circuit-driven pathology. They also demonstrate the utility of homogenous and functional populations of a relevant neuronal subtype for probing pathogenesis mechanisms during development
Immersed boundary-finite element model of fluid-structure interaction in the aortic root
It has long been recognized that aortic root elasticity helps to ensure
efficient aortic valve closure, but our understanding of the functional
importance of the elasticity and geometry of the aortic root continues to
evolve as increasingly detailed in vivo imaging data become available. Herein,
we describe fluid-structure interaction models of the aortic root, including
the aortic valve leaflets, the sinuses of Valsalva, the aortic annulus, and the
sinotubular junction, that employ a version of Peskin's immersed boundary (IB)
method with a finite element (FE) description of the structural elasticity. We
develop both an idealized model of the root with three-fold symmetry of the
aortic sinuses and valve leaflets, and a more realistic model that accounts for
the differences in the sizes of the left, right, and noncoronary sinuses and
corresponding valve cusps. As in earlier work, we use fiber-based models of the
valve leaflets, but this study extends earlier IB models of the aortic root by
employing incompressible hyperelastic models of the mechanics of the sinuses
and ascending aorta using a constitutive law fit to experimental data from
human aortic root tissue. In vivo pressure loading is accounted for by a
backwards displacement method that determines the unloaded configurations of
the root models. Our models yield realistic cardiac output at physiological
pressures, with low transvalvular pressure differences during forward flow,
minimal regurgitation during valve closure, and realistic pressure loads when
the valve is closed during diastole. Further, results from high-resolution
computations demonstrate that IB models of the aortic valve are able to produce
essentially grid-converged dynamics at practical grid spacings for the
high-Reynolds number flows of the aortic root
Determination of quantitative trait loci (QTL) for early maturation in rainbow trout (Oncorhynchus mykiss)
To identify quantitative trait loci (QTL) influencing early maturation (EM) in rainbow trout (Oncorhynchus mykiss), a genome scan was performed using 100 microsatellite loci across 29 linkage groups. Six inter-strain paternal half-sib families using three inter-strain F(1) brothers (approximately 50 progeny in each family) derived from two strains that differ in the propensity for EM were used in the study. Alleles derived from both parental sources were observed to contribute to the expression of EM in the progeny of the brothers. Four genome-wide significant QTL regions (i.e., RT-8, -17, -24, and -30) were observed. EM QTL detected on RT-8 and -24 demonstrated significant and suggestive QTL effects in both male and female progeny. Furthermore, within both male and female full-sib groupings, QTL on RT-8 and -24 were detected in two or more of the five parents used. Significant genome-wide and several strong chromosome-wide QTL for EM localized to different regions in males and females, suggesting some sex-specific control. Namely, QTL detected on RT-13, -15, -21, and -30 were associated with EM only in females, and those on RT-3, -17, and -19 were associated with EM only in males. Within the QTL regions identified, a comparison of syntenic EST markers from the rainbow trout linkage map with the zebrafish (Danio rerio) genome identified several putative candidate genes that may influence EM. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s10126-008-9098-5) contains supplementary material, which is available to authorized users
Shale gas production: potential versus actual greenhouse gas emissions
Estimates of greenhouse gas (GHG) emissions from shale gas production and use are controversial. Here we assess the level of GHG emissions from shale gas well hydraulic fracturing operations in the United States during 2010. Data from each of the approximately 4000 horizontal shale gas wells brought online that year are used to show that about 900 Gg CH[subscript 4] of potential fugitive emissions were generated by these operations, or 228 Mg CH[subscript 4] per well—a figure inappropriately used in analyses of the GHG impact of shale gas. In fact, along with simply venting gas produced during the completion of shale gas wells, two additional techniques are widely used to handle these potential emissions: gas flaring and reduced emission 'green' completions. The use of flaring and reduced emission completions reduce the levels of actual fugitive emissions from shale well completion operations to about 216 Gg CH[subscript 4], or 50 Mg CH[subscript 4] per well, a release substantially lower than several widely quoted estimates. Although fugitive emissions from the overall natural gas sector are a proper concern, it is incorrect to suggest that shale gas-related hydraulic fracturing has substantially altered the overall GHG intensity of natural gas production
Total-energy-based prediction of a quasicrystal structure
Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of
structural periodicity challenge methods of experimental structure
determination. Here we employ quantum-based total-energy calculations to
predict the structure of a decagonal quasicrystal from first principles
considerations. We employ Monte Carlo simulations, taking as input the
knowledge that a decagonal phase occurs in Al-Ni-Co near a given composition,
and using a few features of the experimental Patterson function. The resulting
structure obeys a nearly deterministic decoration of tiles on a hierarchy of
length scales related by powers of , the golden mean.Comment: 9 pages, 3 figure
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