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

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

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

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

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

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

An Exact Test of Fit for the Gaussian Linear Model using Optimal Nonbipartite Matching

Fisher tested the fit of Gaussian linear models using replicated observations. We refine this method by (1) constructing near-replicates using an optimal nonbipartite matching and (2) defining a distance that focuses on predictors important to the model’s predictions. Near-replicates may not exist unless the predictor set is low-dimensional; the test addresses dimensionality by betting that model failures involve a subset of predictors important in the old fit. Despite using the old fit to pair observations, the test has exactly its stated level under the null hypothesis. Simulations show the test has reasonable power even when many spurious predictors are present

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

Constructed Second Control Groups and Attenuation of Unmeasured Biases

The informal folklore of observational studies claims that if an irrelevant observed covariate is left uncontrolled, say unmatched, then it will influence treatment assignment in haphazard ways, thereby diminishing the biases from unmeasured covariates. We prove a result along these lines: it is true, in a certain sense, to a limited degree, under certain conditions. Alas, the conditions are neither inconsequential nor easy to check in empirical work; indeed, they are often dubious, more often implausible. We suggest the result is most useful in the computerized construction of a second control group, where the investigator can see more in available data without necessarily believing the required conditions. One of the two control groups controls for the possibly irrelevant observed covariate, the other control group either leaves it uncontrolled or forces separation; therefore, the investigator views one situation from two angles under different assumptions. A pair of sensitivity analyses for the two control groups is coordinated by a weighted Holm or recycling procedure built around the possibility of slight attenuation of bias in one control group. Issues are illustrated using an observational study of the possible effects of cigarette smoking as a cause of increased homocysteine levels, a risk factor for cardiovascular disease. Supplementary materials for this article are available online

Embryonic Pattern Scaling Achieved by Oppositely Directed Morphogen Gradients

Morphogens are proteins, often produced in a localised region, whose concentrations spatially demarcate regions of differing gene expression in developing embryos. The boundaries of expression must be set accurately and in proportion to the size of the one-dimensional developing field; this cannot be accomplished by a single gradient. Here, we show how a pair of morphogens produced at opposite ends of a developing field can solve the pattern-scaling problem. In the most promising scenario, the morphogens effectively interact according to the annihilation reaction $A+B\to\emptyset$ and the switch occurs according to the absolute concentration of $A$ or $B$. In this case embryonic markers across the entire developing field scale approximately with system size; this cannot be achieved with a pair of non-interacting gradients that combinatorially regulate downstream genes. This scaling occurs in a window of developing-field sizes centred at a few times the morphogen decay length.Comment: 24 pages; 11 figures; uses iopar