Goal-based h-adaptivity of the 1-D diamond difference discrete ordinate method.

The quantity of interest (QoI) associated with a solution of a partial differential equation (PDE) is not, in general, the solution itself, but a functional of the solution. Dual weighted residual (DWR) error estimators are one way of providing an estimate of the error in the QoI resulting from the discretisation of the PDE. This paper aims to provide an estimate of the error in the QoI due to the spatial discretisation, where the discretisation scheme being used is the diamond difference (DD) method in space and discrete ordinate (SNSN) method in angle. The QoI are reaction rates in detectors and the value of the eigenvalue (Keff)(Keff) for 1-D fixed source and eigenvalue (KeffKeff criticality) neutron transport problems respectively. Local values of the DWR over individual cells are used as error indicators for goal-based mesh refinement, which aims to give an optimal mesh for a given QoI

Energy transfer in nonlinear network models of proteins

We investigate how nonlinearity and topological disorder affect the energy relaxation of local kicks in coarse-grained network models of proteins. We find that nonlinearity promotes long-range, coherent transfer of substantial energy to specific, functional sites, while depressing transfer to generic locations. Remarkably, transfer can be mediated by the self-localization of discrete breathers at distant locations from the kick, acting as efficient energy-accumulating centers.Comment: 4 pages, 3 figure

Potential impacts of genetic use restriction technologies (GURTs) on agrobiodiversity and agricultural production systems

Development and application of GURT as an appropriation mechanism may potentially have considerable impact on agriculture, the environment and the food security of rural areas in developing countries. Positive impacts may include increased investments in breeding as a result of increased intellectual property protection. Increased investments may contribute to higher yields and more advanced varieties, and thus to increased food production, a more sustainable production, and better consumer products. Potential negative impacts have been identified as well. These may require further discussion and close attention by regulatory authorities

Polarized micro-Raman studies of femtosecond laser written stress-induced optical waveguides in diamond

Understanding the physical mechanisms of the refractive index modulation induced by femtosecond laser writing is crucial for tailoring the properties of the resulting optical waveguides. In this work we apply polarized Raman spectroscopy to study the origin of stress-induced waveguides in diamond, produced by femtosecond laser writing. The change in the refractive index induced by the femtosecond laser in the crystal is derived from the measured stress in the waveguides. The results help to explain the waveguide polarization sensitive guiding mechanism, as well as providing a technique for their optimization.Comment: 5 pages, 4 figure

The Hudson Bay Lithospheric Experiment (HuBLE) : Insights into Precambrian Plate Tectonics and the Development of Mantle Keels

The UK component of HuBLE was supported by Natural Environment Research Council (NERC) grant NE/F007337/1, with financial and logistical support from the Geological Survey of Canada, Canada–Nunavut Geoscience Office, SEIS-UK (the seismic node of NERC), and First Nations communities of Nunavut. J. Beauchesne and J. Kendall provided invaluable assistance in the field. Discussions with M. St-Onge, T. Skulski, D. Corrigan and M. Sanborne-Barrie were helpful for interpretation of the data. D. Eaton and F. A. Darbyshire acknowledge the Natural Sciences and Engineering Research Council. Four stations on the Belcher Islands and northern Quebec were installed by the University of Western Ontario and funded through a grant to D. Eaton (UWO Academic Development Fund). I. Bastow is funded by the Leverhulme Trust. This is Natural Resources Canada Contribution 20130084 to its Geomapping for Energy and Minerals Program. This work has received funding from the European Research Council under the European Unions Seventh Framework Programme (FP7/2007-2013)/ERC Grant agreement no. 240473 ‘CoMITAC’.Peer reviewedPublisher PD

The Rotation Period of the Planet-Hosting Star HD 189733

We present synoptic optical photometry of HD 189733, the chromospherically active parent star of one of the most intensively studied exoplanets. We have significantly extended the timespan of our previously reported observations and refined the estimate of the stellar rotation period by more than an order of magnitude: $P = 11.953\pm 0.009$ days. We derive a lower limit on the inclination of the stellar rotation axis of 56\arcdeg (with 95% confidence), corroborating earlier evidence that the stellar spin axis and planetary orbital axis are well aligned.Comment: To appear in A

A review of residual stress analysis using thermoelastic techniques

Thermoelastic Stress Analysis (TSA) is a full-field technique for experimental stress analysis that is based on infra-red thermography. The technique has proved to be extremely effective for studying elastic stress fields and is now well established. It is based on the measurement of the temperature change that occurs as a result of a stress change. As residual stress is essentially a mean stress it is accepted that the linear form of the TSA relationship cannot be used to evaluate residual stresses. However, there are situations where this linear relationship is not valid or departures in material properties due to manufacturing procedures have enabled evaluations of residual stresses. The purpose of this paper is to review the current status of using a TSA based approach for the evaluation of residual stresses and to provide some examples of where promising results have been obtained

Numerical simulations of mixed states quantum computation

We describe quantum-octave package of functions useful for simulations of quantum algorithms and protocols. Presented package allows to perform simulations with mixed states. We present numerical implementation of important quantum mechanical operations - partial trace and partial transpose. Those operations are used as building blocks of algorithms for analysis of entanglement and quantum error correction codes. Simulation of Shor's algorithm is presented as an example of package capabilities.Comment: 6 pages, 4 figures, presented at Foundations of Quantum Information, 16th-19th April 2004, Camerino, Ital

Maximizing nearest neighbour entanglement in finitely correlated qubit--chains

We consider translationally invariant states of an infinite one dimensional chain of qubits or spin-1/2 particles. We maximize the entanglement shared by nearest neighbours via a variational approach based on finitely correlated states. We find an upper bound of nearest neighbour concurrence equal to C=0.434095 which is 0.09% away from the bound C_W=0.434467 obtained by a completely different procedure. The obtained state maximizing nearest neighbour entanglement seems to approximate the maximally entangled mixed states (MEMS). Further we investigate in detail several other properties of the so obtained optimal state.Comment: 12 pages, 4 figures, 2nd version minor change

Reliable estimation of prediction uncertainty for physico-chemical property models

The predictions of parameteric property models and their uncertainties are sensitive to systematic errors such as inconsistent reference data, parametric model assumptions, or inadequate computational methods. Here, we discuss the calibration of property models in the light of bootstrapping, a sampling method akin to Bayesian inference that can be employed for identifying systematic errors and for reliable estimation of the prediction uncertainty. We apply bootstrapping to assess a linear property model linking the 57Fe Moessbauer isomer shift to the contact electron density at the iron nucleus for a diverse set of 44 molecular iron compounds. The contact electron density is calculated with twelve density functionals across Jacob's ladder (PWLDA, BP86, BLYP, PW91, PBE, M06-L, TPSS, B3LYP, B3PW91, PBE0, M06, TPSSh). We provide systematic-error diagnostics and reliable, locally resolved uncertainties for isomer-shift predictions. Pure and hybrid density functionals yield average prediction uncertainties of 0.06-0.08 mm/s and 0.04-0.05 mm/s, respectively, the latter being close to the average experimental uncertainty of 0.02 mm/s. Furthermore, we show that both model parameters and prediction uncertainty depend significantly on the composition and number of reference data points. Accordingly, we suggest that rankings of density functionals based on performance measures (e.g., the coefficient of correlation, r2, or the root-mean-square error, RMSE) should not be inferred from a single data set. This study presents the first statistically rigorous calibration analysis for theoretical Moessbauer spectroscopy, which is of general applicability for physico-chemical property models and not restricted to isomer-shift predictions. We provide the statistically meaningful reference data set MIS39 and a new calibration of the isomer shift based on the PBE0 functional.Comment: 49 pages, 9 figures, 7 table