The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces

We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used in ITIM and the circumsphere criterion used in the α-shapes approach, and can be regarded either as a reference-frame independent version of the former, or as an extended version of the latter that includes the atomic excluded volume. The new algorithm is applied to compute the intrinsic orientational order parameters of water around a dodecylphosphocholine and a cholic acid micelle in aqueous environment, and to the identification of solvent-reachable sites in four model structures for soot. The additional algorithm introduced for the calculation of intrinsic density profiles in arbitrary geometries proved to be extremely useful also for planar interfaces, as it allows to solve the paradox of smeared intrinsic profiles far from the interface. © 2013 American Institute of Physics

Reciprocal relationships in collective flights of homing pigeons

Collective motion of bird flocks can be explained via the hypothesis of many wrongs, and/or, a structured leadership mechanism. In pigeons, previous studies have shown that there is a well-defined hierarchical structure and certain specific individuals occupy more dominant positions --- suggesting that leadership by the few individuals drives the behavior of the collective. Conversely, by analyzing the same data-sets, we uncover a more egalitarian mechanism. We show that both reciprocal relationships and a stratified hierarchical leadership are important and necessary in the collective movements of pigeon flocks. Rather than birds adopting either exclusive averaging or leadership strategies, our experimental results show that it is an integrated combination of both compromise and leadership which drives the group's movement decisions.Comment: 7 pages, 5 figure

Exploring the potential for secondary uses of Dementia Care Mapping (DCM) data for improving the quality of dementia care

The reuse of existing datasets to identify mechanisms for improving healthcare quality has been widely encouraged. There has been limited application within dementia care. Dementia Care Mapping is an observational tool in widespread use, predominantly to assess and improve quality of care in single organisations. Dementia Care Mapping data have the potential to be used for secondary purposes to improve quality of care. However, its suitability for such use requires careful evaluation. This study conducted in-depth interviews with 29 Dementia Care Mapping users to identify issues, concerns and challenges regarding the secondary use of Dementia Care Mapping data. Data were analysed using modified Grounded Theory. Major themes identified included the need to collect complimentary contextual data in addition to Dementia Care Mapping data, to reassure users regarding ethical issues associated with storage and reuse of care related data and the need to assess and specify data quality for any data that might be available for secondary analysis

Time transfer between the Goddard Optical Research Facility and the U.S. Naval Observatory using 100 picosecond laser pulses

A horizontal two-way time comparison link in air between the University of Maryland laser ranging and time transfer equipment at the Goddard Optical Research Facility (GORF) 1.2 m telescope and the Time Services Division of the U.S. Naval Observatory (USNO) was established. Flat mirrors of 25 cm and 30 cm diameter respectively were placed on top of the Washington Cathedral and on a water tower at the Beltsville Agricultural Research Center. Two optical corner reflectors at the USNO reflect the laser pulses back to the GORF. Light pulses of 100 ps duration and an energy of several hundred microjoules are sent at the rate of 10 pulses per second. The detection at the USNO is by means of an RCA C30902E avalanche photodiode and the timing is accomplished by an HP 5370A computing counter and an HP 1000 computer with respect to a 10 pps pulse train from the Master Clock

Elastic energy of polyhedral bilayer vesicles

In recent experiments [M. Dubois, B. Dem\'e, T. Gulik-Krzywicki, J.-C. Dedieu, C. Vautrin, S. D\'esert, E. Perez, and T. Zemb, Nature (London) Vol. 411, 672 (2001)] the spontaneous formation of hollow bilayer vesicles with polyhedral symmetry has been observed. On the basis of the experimental phenomenology it was suggested [M. Dubois, V. Lizunov, A. Meister, T. Gulik-Krzywicki, J. M. Verbavatz, E. Perez, J. Zimmerberg, and T. Zemb, Proc. Natl. Acad. Sci. U.S.A. Vol. 101, 15082 (2004)] that the mechanism for the formation of bilayer polyhedra is minimization of elastic bending energy. Motivated by these experiments, we study the elastic bending energy of polyhedral bilayer vesicles. In agreement with experiments, and provided that excess amphiphiles exhibiting spontaneous curvature are present in sufficient quantity, we find that polyhedral bilayer vesicles can indeed be energetically favorable compared to spherical bilayer vesicles. Consistent with experimental observations we also find that the bending energy associated with the vertices of bilayer polyhedra can be locally reduced through the formation of pores. However, the stabilization of polyhedral bilayer vesicles over spherical bilayer vesicles relies crucially on molecular segregation of excess amphiphiles along the ridges rather than the vertices of bilayer polyhedra. Furthermore, our analysis implies that, contrary to what has been suggested on the basis of experiments, the icosahedron does not minimize elastic bending energy among arbitrary polyhedral shapes and sizes. Instead, we find that, for large polyhedron sizes, the snub dodecahedron and the snub cube both have lower total bending energies than the icosahedron

Electric Field Modulation of Galvanomagnetic Properties of Mesoscopic Graphite

Electric field effect devices based on mesoscopic graphite are fabricated for galvanomagnetic measurements. Strong modulation of magneto-resistance and Hall resistance as a function of gate voltage is observed as sample thickness approaches the screening length. Electric field dependent Landau level formation is detected from Shubnikov de Haas oscillations in magneto-resistance. The effective mass of electron and hole carriers has been measured from the temperature dependant behavior of these oscillations.Comment: 4 pages, 4 figures included, submitted to Phys. Rev. Let

Results of an aqueous source term model for a radiological risk assessment of the Drigg LLW Site, U.K.

A radionuclide source term model has been developed which simulates the biogeochemical evolution of the Drigg low level waste (LLW) disposal site. The DRINK (DRIgg Near field Kinetic) model provides data regarding radionuclide concentrations in groundwater over a period of 100,000 years, which are used as input to assessment calculations for a groundwater pathway. The DRINK model also provides input to human intrusion and gaseous assessment calculations through simulation of the solid radionuclide inventory. These calculations are being used to support the Drigg post closure safety case. The DRINK model considers the coupled interaction of the effects of fluid flow, microbiology, corrosion, chemical reaction, sorption and radioactive decay. It represents the first direct use of a mechanistic reaction-transport model in risk assessment calculations

UV/Optical Detections of Candidate Tidal Disruption Events by GALEX and CFHTLS

We present two luminous UV/optical flares from the nuclei of apparently inactive early-type galaxies at z=0.37 and 0.33 that have the radiative properties of a flare from the tidal disruption of a star. In this paper we report the second candidate tidal disruption event discovery in the UV by the GALEX Deep Imaging Survey, and present simultaneous optical light curves from the CFHTLS Deep Imaging Survey for both UV flares. The first few months of the UV/optical light curves are well fitted with the canonical t^(-5/3) power-law decay predicted for emission from the fallback of debris from a tidally disrupted star. Chandra ACIS X-ray observations during the flares detect soft X-ray sources with T_bb= (2-5) x 10^5 K or Gamma > 3 and place limits on hard X-ray emission from an underlying AGN down to L_X (2-10 keV) <~ 10^41 ergs/s. Blackbody fits to the UV/optical spectral energy distributions of the flares indicate peak flare luminosities of > 10^44-10^45 ergs/s. The temperature, luminosity, and light curves of both flares are in excellent agreement with emission from a tidally disrupted main sequence star onto a central black hole of several times 10^7 msun. The observed detection rate of our search over ~ 2.9 deg^2 of GALEX Deep Imaging Survey data spanning from 2003 to 2007 is consistent with tidal disruption rates calculated from dynamical models, and we use these models to make predictions for the detection rates of the next generation of optical synoptic surveys.Comment: 28 pages, 27 figures, 11 tables, accepted to ApJ, final corrections from proofs adde

An accretion model for the growth of the central black hole associated with ionization instability in quasars

A possible accretion model associated with the ionization instability of quasar disks is proposed to address the growth of the central black hole harbored in the host galaxy.The mass ratio between black hole and its host galactic bulge is a nature consequence of our model.Comment: submitted to ApJ, 15 page

Biomarkers of Tuberculosis Severity and Treatment Effect: A Directed Screen of 70 Host Markers in a Randomized Clinical Trial.

More efficacious treatment regimens are needed for tuberculosis, however, drug development is impeded by a lack of reliable biomarkers of disease severity and of treatment effect. We conducted a directed screen of host biomarkers in participants enrolled in a tuberculosis clinical trial to address this need. Serum samples from 319 protocol-correct, culture-confirmed pulmonary tuberculosis patients treated under direct observation as part of an international, phase 2 trial were screened for 70 markers of infection, inflammation, and metabolism. Biomarker assays were specifically developed for this study and quantified using a novel, multiplexed electrochemiluminescence assay. We evaluated the association of biomarkers with baseline characteristics, as well as with detailed microbiologic data, using Bonferroni-adjusted, linear regression models. Across numerous analyses, seven proteins, SAA1, PCT, IL-1β, IL-6, CRP, PTX-3 and MMP-8, showed recurring strong associations with markers of baseline disease severity, smear grade and cavitation; were strongly modulated by tuberculosis treatment; and had responses that were greater for patients who culture-converted at 8weeks. With treatment, all proteins decreased, except for osteocalcin, MCP-1 and MCP-4, which significantly increased. Several previously reported putative tuberculosis-associated biomarkers (HOMX1, neopterin, and cathelicidin) were not significantly associated with treatment response. In conclusion, across a geographically diverse and large population of tuberculosis patients enrolled in a clinical trial, several previously reported putative biomarkers were not significantly associated with treatment response, however, seven proteins had recurring strong associations with baseline radiographic and microbiologic measures of disease severity, as well as with early treatment response, deserving additional study