Thermodynamics of high-temperature aluminum,zirconium, and yttrium hydroxide and oxyhydroxide vapor species

Thermodynamic parameters are reported for gaseous hydroxides and oxyhydroxides of Al, Zr, and Y. The structures and vibrational frequencies are calculated using density functional theory with the B3LYP functional. This yields entropies at 298.15 K and heat capacities. The enthalpies are calculated from appropriate reactions and the CCSD(T) (Coupled Cluster, Singles, Doubles, and perturbative Triples) approach. The hydroxide groups are treated as hindered rotors for all species. The results are compared to the limited experimental and theoretical calculations for these species. Finally, the data are put into a database for a free-energy minimizer and the vapor pressures for each species are compared.     

Farm-scale carbon and nitrogen fluxes in pastoral dairy production systems using different nitrogen fertilizer regimes

Nutrient Cycling in Agroecosystems - The nitrogen (N) fertilizer application rate (kg ha?1 year?1) in pastoral dairy systems affects the flow of N through the soil,...     

Identifying Candidate Protein Markers of Acute Kidney Injury in Acute Decompensated Heart Failure

One-quarter of patients with acute decompensated heart failure (ADHF) experience acute kidney injury (AKI)—an abrupt reduction or loss of kidney function associated with increased long-term mortality. There is a critical need to identify early and real-time markers of AKI in ADHF; however, to date, no protein biomarkers have exhibited sufficient diagnostic or prognostic performance for widespread clinical uptake. We aimed to identify novel protein biomarkers of AKI associated with ADHF by quantifying changes in protein abundance in the kidneys that occur during ADHF development and recovery in an ovine model. Relative quantitative protein profiling was performed using sequential window acquisition of all theoretical fragment ion spectra–mass spectrometry (SWATH–MS) in kidney cortices from control sheep (n = 5), sheep with established rapid-pacing-induced ADHF (n = 8), and sheep after ~4 weeks recovery from ADHF (n = 7). Of the 790 proteins quantified, we identified 17 candidate kidney injury markers in ADHF, 1 potential kidney marker of ADHF recovery, and 2 potential markers of long-term renal impairment (differential abundance between groups of 1.2–2.6-fold, adjusted p < 0.05). Among these 20 candidate protein markers of kidney injury were 6 candidates supported by existing evidence and 14 novel candidates not previously implicated in AKI. Proteins of differential abundance were enriched in pro-inflammatory signalling pathways: glycoprotein VI (activated during ADHF development; adjusted p < 0.01) and acute phase response (repressed during recovery from ADHF; adjusted p < 0.01). New biomarkers for the early detection of AKI in ADHF may help us to evaluate effective treatment strategies to prevent mortality and improve outcomes for patients.     

N‐Arylsulfonyl Indolines as Retinoic Acid Receptor‐Related Orphan Receptor γ (RORγ) Agonists

The nuclear retinoic acid receptor‐related orphan receptor γ (RORγ; NR1F3) is a key regulator of inflammatory gene programs involved in T helper 17 (T_H17) cell proliferation. As such, synthetic small‐molecule repressors (inverse agonists) targeting RORγ have been extensively studied for their potential as therapeutic agents for various autoimmune diseases. Alternatively, enhancing T_H17 cell proliferation through activation (agonism) of RORγ may boost an immune response, thereby offering a potentially new approach in cancer immunotherapy. Herein we describe the development of N‐arylsulfonyl indolines as RORγ agonists. Structure–activity studies reveal a critical linker region in these molecules as the major determinant for agonism. Hydrogen/deuterium exchange coupled to mass spectrometry (HDX‐MS) analysis of RORγ–ligand complexes help rationalize the observed results.     

Comparison of carbon nanotube modified electrodes for photovoltaic devices

Substrates with four different nanotube modifications have been prepared and their electron transport properties measured. Two modification techniques were compared; covalent chemical attachment of both single and multi-walled carbon nanotubes to transparent conductive (fluorine doped tin oxide) glass surfaces and chemical vapour deposition (CVD) growth of both single and multi-walled carbon nanotubes on highly doped conductive silicon wafers. These carbon nanotube modified substrates were investigated using scanning electron microscopy and substrates with nanotubes grown via CVD have a much higher density of nanotubes than substrates prepared using chemical attachment. Raman spectroscopy was used to verify that nanotube growth or attachment was successful. The covalent chemical attachment of nanotubes was found to increase substrate electron transfer substantially compared to that observed for the bare substrate. Nanotube growth also enhanced substrate conductivity but the effect is smaller than that observed for covalent attachment, despite a lower nanotube density in the attachment case. In both modification techniques, attachment and growth, single-walled carbon nanotubes were found to have superior electron transfer properties. Finally, solar cells were constructed from the nanotube modified substrates and the photoresponse from the different substrates was compared showing that chemically attached single-walled nanotubes led to the highest power generation.     

Collaborative software infrastructure for adaptive multiple model simulation

This paper presents a software infrastructure being developed to support the implementation of adaptive multiple model simulations. The paper first describes an abstraction of single and multiple model simulations into the individual operational components with a focus on the relationships and transformations that relate them. Building on that abstraction, consideration is then given to how adaptively controlled multiple model simulations can be constructed using existing simulation components interacting through functional interfaces. This includes addressing how experts would provide the infrastructure with the needed components and define the relations and transformations needed to interact with other components, and for users to define the simulations they wish to be executed. Next, a discussion of the software environment used to implement the multiple model simulation infrastructure is given. Finally, there is discussion of the implementation, using this infrastructure, of two multiscale and one multiple fidelity model simulation applications.     

Why do dominant personalities attain influence in face-to-face groups? The competence-signaling effects of trait dominance.

Individuals high in the personality trait dominance consistently attain high levels of influence in groups. Why they do is unclear, however, because most group theories assert that people cannot attain influence simply by behaving assertively and forcefully; rather, they need to possess superior task abilities and leadership skills. In the present research, the authors proposed that individuals high in trait dominance attain influence because they behave in ways that make them appear competent--even when they actually lack competence. Two studies examined task groups using a social relations analysis of peer perceptions (D. A. Kenny & L. LaVoie, 1984). The authors found that individuals higher in trait dominance were rated as more competent by fellow group members, outside peer observers, and research staff members, even after controlling for individuals' actual abilities. Furthermore, frequency counts of discrete behaviors showed that dominance predicts the enactment of competence-signaling behaviors, which in turn predicts peer ratings of competence. These findings extend researchers' understanding of trait dominance, hierarchies in groups, and perceptions of competence and abilities. (PsycINFO Database Record (c) 2010 APA, all rights reserved)