Molecular dynamics in arbitrary geometries : parallel evaluation of pair forces

A new algorithm for calculating intermolecular pair forces in molecular dynamics (MD) simulations on a distributed parallel computer is presented. The arbitrary interacting cells algorithm (AICA) is designed to operate on geometrical domains defined by an unstructured, arbitrary polyhedral mesh that has been spatially decomposed into irregular portions for parallelisation. It is intended for nano scale fluid mechanics simulation by MD in complex geometries, and to provide the MD component of a hybrid MD/continuum simulation. The spatial relationship of the cells of the mesh is calculated at the start of the simulation and only the molecules contained in cells that have part of their surface closer than the cut-off radius of the intermolecular pair potential are required to interact. AICA has been implemented in the open source C++ code OpenFOAM, and its accuracy has been indirectly verified against a published MD code. The same system simulated in serial and in parallel on 12 and 32 processors gives the same results. Performance tests show that there is an optimal number of cells in a mesh for maximum speed of calculating intermolecular forces, and that having a large number of empty cells in the mesh does not add a significant computational overhead

Planning an integrated agriculture and health program and designing its evaluation: Experience from Western Kenya.

AbstractMulti-sectoral programs that involve stakeholders in agriculture, nutrition and health care are essential for responding to nutrition problems such as vitamin A deficiency among pregnant and lactating women and their infants in many poor areas of lower income countries. Yet planning such multi-sectoral programs and designing appropriate evaluations, to respond to different disciplinary cultures of evidence, remain a challenge. We describe the context, program development process, and evaluation design of the Mama SASHA project (Sweetpotato Action for Security and Health in Africa) which promoted production and consumption of a bio-fortified, orange-fleshed sweetpotato (OFSP). In planning the program we drew upon information from needs assessments, stakeholder consultations, and a first round of the implementation evaluation of a pilot project. The multi-disciplinary team worked with partner organizations to develop a program theory of change and an impact pathway which identified aspects of the program that would be monitored and established evaluation methods. Responding to the growing demand for greater rigour in impact evaluations, we carried out quasi-experimental allocation by health facility catchment area, repeat village surveys for assessment of change in intervention and control areas, and longitudinal tracking of individual mother-child pairs. Mid-course corrections in program implementation were informed by program monitoring, regular feedback from implementers and partners’ meetings. To assess economic efficiency and provide evidence for scaling we collected data on resources used and project expenses. Managing the multi-sectoral program and the mixed methods evaluation involved bargaining and trade-offs that were deemed essential to respond to the array of stakeholders, program funders and disciplines involved

Generalized Farey trees, transfer Operators and phase transitions

We consider a family of Markov maps on the unit interval, interpolating between the tent map and the Farey map. The latter map is not uniformly expanding. Each map being composed of two fractional linear transformations, the family generalizes many particular properties which for the case of the Farey map have been successfully exploited in number theory. We analyze the dynamics through the spectral analysis of generalized transfer operators. Application of the thermodynamic formalism to the family reveals first and second order phase transitions and unusual properties like positivity of the interaction function.Comment: 39 pages, 10 figure

Long-term outcome of thyrotoxicosis in childhood and adolescence in the west of Scotland: the case for long-term antithyroid treatment and the importance of initial counselling

Background: Thyrotoxicosis is both rarer and more severe in children than in adults, rendering management difficult and often unsatisfactory. Objective: To ascertain outcome in a geographically defined area of Scotland between 1989 and 2014. Method: Retrospective case note review with follow-up questionnaire to family doctors for patients with Graves’ disease and Hashimoto’s thyroiditis. Results: Sixty-six patients (58 females:8 males) comprising 53 with Graves’ disease and 13 with Hashimoto’s thyroiditis were diagnosed at median 10.4 (2.9–15.8) years and followed up for 11.8 (2.6–30.2) years. Antithyroid drug (ATD) therapy was stopped electively in 35 patients after 4.5 (1.5–8.6) years, resulting in remission in 10/13 Hashimoto’s thyroiditis and 10/22 Graves’ disease. Side effects occurred in 12 patients receiving carbimazole, six of whom changed to propylthiouracil; no adverse events occurred in the latter patients. Second-line therapy was given to 37 patients (34 with Graves’ disease), comprising radioiodine (22) at 15.6 (9.3–24.4) years for relapse (6), poor control/adherence (14) or electively (2); and surgery (16) at 12 (6.4–21.3) years for relapse (4), poor control/adherence (5) and electively (7). Adherence problems with thyroxine replacement were reported in 10/33 patients in adulthood. Conclusions: Hashimoto’s thyroiditis should be distinguished from Graves’ disease at diagnosis since the prognosis for remission is better. Remission rates for Graves’ disease are low (10/53 patients), time to remission variable and adherence with both ATD and thyroxine replacement often problematic. We recommend (a) the giving of long-term ATD rather than a fixed course of treatment in GD and (b) meticulous and realistic counselling of families from the time of diagnosis onwards

Constraints on the SU(3) Electroweak Model

We consider a recent proposal by Dimopoulos and Kaplan to embed the electroweak SU(2)_L X U(1)_Y into a larger group SU(3)_W X SU(2) X U(1) at a scale above a TeV. This idea is motivated by the prediction for the weak mixing angle sin^2 theta_W = 1/4, which naturally appears in these models so long as the gauge couplings of the high energy SU(2) and U(1) groups are moderately large. The extended gauge dynamics results in new effective operators that contribute to four-fermion interactions and Z pole observables. We calculate the corrections to these electroweak precision observables and carry out a global fit of the new physics to the data. For SU(2) and U(1) gauge couplings larger than 1, we find that the 95% C.L. lower bound on the matching (heavy gauge boson mass) scale is 11 TeV. We comment on the fine-tuning of the high energy gauge couplings needed to allow matching scales above our bounds. The remnants of SU(3)_W breaking include multi-TeV SU(2)_L doublets with electric charge (+-2,+-1). The lightest charged gauge boson is stable, leading to cosmological difficulties.Comment: 17 pages, LaTeX, 4 figures embedded, uses JHEP.cl

Subjective cues to deception/honesty in a high stakes situation: An exploratory approach

This is an Accepted Manuscript of an article published by Taylor & Francis in The Journal of Psychology: Interdisciplinary and Applied on 7/5/2014 available online: http://wwww.tandfonline.com/10.1080/00223980.2014.911140The low ecological validity of much of the research on deception detection is a limitation recognised by researchers in the field. Consequently, the present studies investigated subjective cues to deception using the real life, high stakes situation of people making public appeals for help with missing or murdered relatives. It was expected that cues related to affect would be particularly salient in this context. Study 1 was a qualitative investigation identifying cues to deception reportedly used by people accurate at detecting deception. Studies 2 and 3 were then empirical investigations which mainly employed the cues reported in Study 1. A number of subjective cues were found to discriminate between honest and deceptive appeals, including some previously unidentified cues, and cues likely to be context-specific. Most could be categorised under the themes of authenticity of emotion, and negative and positive affective reactions to the appealer. It is concluded that some cues to deception may emerge only in real life, high stakes situations; however, it is argued that some of these may be influenced by observers’ perceptions of the characteristics of offenders, rather than acts of deception per se.ESRC grant number ES/I90316X/

Big Corrections from a Little Higgs

We calculate the tree-level expressions for the electroweak precision observables in the SU(5)/SO(5) littlest Higgs model. The source for these corrections are the exchange of heavy gauge bosons, explicit corrections due to non-linear sigma-model dynamics and a triplet Higgs VEV. Weak isospin violating contributions are present because there is no custodial SU(2) global symmetry. The bulk of these weak isospin violating corrections arise from heavy gauge boson exchange while a smaller contribution comes from the triplet Higgs VEV. A global fit is performed to the experimental data and we find that throughout the parameter space the symmetry breaking scale is bounded by f > 4 TeV at 95% C.L. Stronger bounds on f are found for generic choices of the high energy gauge couplings. We find that even in the best case scenario one would need fine tuning of less than a percent to get a Higgs mass as light as 200 GeV.Comment: 20 pages, 5 figures included, typos fixed, comments on the effects of extra vector-like heavy fermions adde

Atomic hydrogen densities in expanding thermal plasmas

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Spin Susceptibility and Superexchange Interaction in the Antiferromagnet CuO

Evidence for the quasi one-dimensional (1D) antiferromagnetism of CuO is presented in a framework of Heisenberg model. We have obtained an experimental absolute value of the paramagnetic spin susceptibility of CuO by subtracting the orbital susceptibility separately from the total susceptibility through the $^{63}$Cu NMR shift measurement, and compared directly with the theoretical predictions. The result is best described by a 1D $S=1/2$ antiferromagnetic Heisenberg (AFH) model, supporting the speculation invoked by earlier authors. We also present a semi-quantitative reason why CuO, seemingly of 3D structure, is unexpectedly a quasi 1D antiferromagnet.Comment: 7 pages including 4 tables and 9 figure