Joint Experimental and Computational O-17 and H-1 Solid State NMR Study of Ba2In2O4(OH)(2) Structure and Dynamics

This is the final version of the article. It first appeared from ACS Publications via http://dx.doi.org/10.1021/acs.chemmater.5b00328A structural characterization of the hydrated form of the brownmillerite-type phase Ba2In2O5, Ba2In2O4(OH)2, is reported using experimental multinuclear NMR spectroscopy and density functional theory (DFT) energy and GIPAW NMR calculations. When the oxygen ions from H2O fill the inherent O vacancies of the brownmillerite structure, one of the water protons remains in the same layer (O3) while the second proton is located in the neighboring layer (O2) in sites with partial occupancies, as previously demonstrated by Jayaraman et al. ( Solid State Ionics 2004, 170, 25?32) using X-ray and neutron studies. Calculations of possible proton arrangements within the partially occupied layer of Ba2In2O4(OH)2 yield a set of low energy structures; GIPAW NMR calculations on these configurations yield 1H and 17O chemical shifts and peak intensity ratios, which are then used to help assign the experimental MAS NMR spectra. Three distinct 1H resonances in a 2:1:1 ratio are obtained experimentally, the most intense resonance being assigned to the proton in the O3 layer. The two weaker signals are due to O2 layer protons, one set hydrogen bonding to the O3 layer and the other hydrogen bonding alternately toward the O3 and O1 layers. 1H magnetization exchange experiments reveal that all three resonances originate from protons in the same crystallographic phase, the protons exchanging with each other above approximately 150 ?C. Three distinct types of oxygen atoms are evident from the DFT GIPAW calculations bare oxygens (O), oxygens directly bonded to a proton (H-donor O), and oxygen ions that are hydrogen bonded to a proton (H-acceptor O). The 17O calculated shifts and quadrupolar parameters are used to assign the experimental spectra, the assignments being confirmed by 1H?17O double resonance experiments.This work was supported in part by Grants DMR050612 and CHE0714183 from the National Science Foundation and Grant DESC0001284 from the Department of Energy (supporting Y.- L.L. and D.M.), by an Advanced Fellowship from the EU-ERC (C.P.G.), and by the EPSRC (D.S.M.). F.B. thanks the EU Marie Curie actions FP7 for an International Incoming fellowship (Grant No. 275212) and Clare Hall, University of Cambridge, for a Research Fellowship

Effect of High-Fidelity Ice Accretion Simulations on the Performance of a Full-Scale Airfoil Model

The simulation of ice accretion on a wing or other surface is often required for aerodynamic evaluation, particularly at small scale or low-Reynolds number. While there are commonly accepted practices for ice simulation, there are no established and validated guidelines. The purpose of this article is to report the results of an experimental study establishing a high-fidelity, full-scale, iced-airfoil aerodynamic performance database. This research was conducted as a part of a larger program with the goal of developing subscale aerodynamic simulation methods for iced airfoils. Airfoil performance testing was carried out at the ONERA F1 pressurized wind tunnel using a 72-in. (1828.8-mm) chord NACA 23012 airfoil over a Reynolds number range of 4.5x10(exp 6) to 16.0 10(exp 6) and a Mach number range of 0.10 to 0.28. The high-fidelity, ice-casting simulations had a significant impact on the aerodynamic performance. A spanwise-ridge ice shape resulted in a maximum lift coefficient of 0.56 compared to the clean value of 1.85 at Re = 15.9x10(exp 6) and M = 0.20. Two roughness and streamwise shapes yielded maximum lift values in the range of 1.09 to 1.28, which was a relatively small variation compared to the differences in the ice geometry. The stalling characteristics of the two roughness and one streamwise ice simulation maintained the abrupt leading-edge stall type of the clean NACA 23012 airfoil, despite the significant decrease in maximum lift. Changes in Reynolds and Mach number over the large range tested had little effect on the iced-airfoil performance

Geometry of manifolds with area metric: multi-metric backgrounds

We construct the differential geometry of smooth manifolds equipped with an algebraic curvature map acting as an area measure. Area metric geometry provides a spacetime structure suitable for the discussion of gauge theories and strings, and is considerably more general than Lorentzian geometry. Our construction of geometrically relevant objects, such as an area metric compatible connection and derived tensors, makes essential use of a decomposition theorem due to Gilkey, whereby we generate the area metric from a finite collection of metrics. Employing curvature invariants for multi-metric backgrounds we devise a class of gravity theories with inherently stringy character, and discuss gauge matter actions.Comment: 34 pages, REVTeX4, journal versio

Pseudolymphoma of colon

A case of pseudolymphoma of the colon is reported. Radiographically and endoscopically the lesion could not be conclusively distinguished from malignant neoplasm, particularly lymphoma or segmental colitis, thus necessitating right hemicolectomy. Careful histological examination established the diagnosis of pseudolymphoma with pathologic features identical to the focal form of pseudolymphoma more commonly observed in the stomach.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/48154/1/261_2005_Article_BF01948094.pd

Post-Newtonian SPH calculations of binary neutron star coalescence. II. Binary mass ratio, equation of state, and spin dependence

Using our new Post-Newtonian SPH (smoothed particle hydrodynamics) code, we study the final coalescence and merging of neutron star (NS) binaries. We vary the stiffness of the equation of state (EOS) as well as the initial binary mass ratio and stellar spins. Results are compared to those of Newtonian calculations, with and without the inclusion of the gravitational radiation reaction. We find a much steeper decrease in the gravity wave peak strain and luminosity with decreasing mass ratio than would be predicted by simple point-mass formulae. For NS with softer EOS (which we model as simple $\Gamma=2$ polytropes) we find a stronger gravity wave emission, with a different morphology than for stiffer EOS (modeled as $\Gamma=3$ polytropes as in our previous work). We also calculate the coalescence of NS binaries with an irrotational initial condition, and find that the gravity wave signal is relatively suppressed compared to the synchronized case, but shows a very significant second peak of emission. Mass shedding is also greatly reduced, and occurs via a different mechanism than in the synchronized case. We discuss the implications of our results for gravity wave astronomy with laser interferometers such as LIGO, and for theoretical models of gamma-ray bursts (GRBs) based on NS mergers.Comment: RevTeX, 38 pages, 24 figures, Minor Corrections, to appear in Phys. Rev.

Deriving a mutation index of carcinogenicity using protein structure and protein interfaces

With the advent of Next Generation Sequencing the identification of mutations in the genomes of healthy and diseased tissues has become commonplace. While much progress has been made to elucidate the aetiology of disease processes in cancer, the contributions to disease that many individual mutations make remain to be characterised and their downstream consequences on cancer phenotypes remain to be understood. Missense mutations commonly occur in cancers and their consequences remain challenging to predict. However, this knowledge is becoming more vital, for both assessing disease progression and for stratifying drug treatment regimes. Coupled with structural data, comprehensive genomic databases of mutations such as the 1000 Genomes project and COSMIC give an opportunity to investigate general principles of how cancer mutations disrupt proteins and their interactions at the molecular and network level. We describe a comprehensive comparison of cancer and neutral missense mutations; by combining features derived from structural and interface properties we have developed a carcinogenicity predictor, InCa (Index of Carcinogenicity). Upon comparison with other methods, we observe that InCa can predict mutations that might not be detected by other methods. We also discuss general limitations shared by all predictors that attempt to predict driver mutations and discuss how this could impact high-throughput predictions. A web interface to a server implementation is publicly available at http://inca.icr.ac.uk/

Coalescing Binary Neutron Stars

Coalescing compact binaries with neutron star or black hole components provide the most promising sources of gravitational radiation for detection by the LIGO/VIRGO/GEO/TAMA laser interferometers now under construction. This fact has motivated several different theoretical studies of the inspiral and hydrodynamic merging of compact binaries. Analytic analyses of the inspiral waveforms have been performed in the Post-Newtonian approximation. Analytic and numerical treatments of the coalescence waveforms from binary neutron stars have been performed using Newtonian hydrodynamics and the quadrupole radiation approximation. Numerical simulations of coalescing black hole and neutron star binaries are also underway in full general relativity. Recent results from each of these approaches will be described and their virtues and limitations summarized.Comment: Invited Topical Review paper to appear in Classical and Quantum Gravity, 35 pages, including 5 figure

The morality of attitudes toward nanotechnology: about God, techno-scientific progress, and interfering with nature

Using survey data, we examine public attitudes toward and awareness of nanotechnology in Germany (N = 750). First, it is shown that a majority of the people are still not familiar with nanotechnology. In addition, diffusion of information about nanotechnology thus far mostly seems to reach men and people with a relative higher educational background. Also, pro-science and technology views are positively related with nanotech familiarity. Results further show that a majority of the people have an indifferent, ambiguous, or non-attitude toward nanotechnology. Multinomial logit analyses further reveal that nanotech familiarity is positively related with people’s attitudes. In addition, it is shown that traditional religiosity is unrelated to attitudes and that individual religiosity is weakly related to nanotechnology attitudes. However, moral covariates other than religiosity seem of major importance. In particular, our results show that more negative views on technological and scientific progress as well as more holistic views about the relation between people and the environment increase the likelihood of having a negative attitude toward nanotechnology