Approximations to the scattering of water waves by steep topography

A new method is developed for approximating the scattering of linear surface gravity waves on water of varying quiescent depth in two dimensions. A conformal mapping of the fluid domain onto a uniform rectangular strip transforms steep and discontinuous bed profiles into relatively slowly varying, smooth functions in the transformed free-surface condition. By analogy with the mild-slope approach used extensively in unmapped domains, an approximate solution of the transformed problem is sought in the form of a modulated propagating wave which is determined by solving a second-order ordinary differential equation. This can be achieved numerically, but an analytic solution in the form of a rapidly convergent infinite series is also derived and provides simple explicit formulae for the scattered wave amplitudes. Small-amplitude and slow variations in the bedform that are excluded from the mapping procedure are incorporated in the approximation by a straightforward extension of the theory. The error incurred in using the method is established by means of a rigorous numerical investigation and it is found that remarkably accurate estimates of the scattered wave amplitudes are given for a wide range of bedforms and frequencies.

Adjoint goal-based error norms for adaptive mesh ocean modelling

Flow in the world's oceans occurs at a wide range of spatial scales, from a fraction of a metre up to many thousands of kilometers. In particular, regions of intense flow are often highly localised, for example, western boundary currents, equatorial jets, overflows and convective plumes. Conventional numerical ocean models generally use static meshes. The use of dynamically-adaptive meshes has many potential advantages but needs to be guided by an error measure reflecting the underlying physics. A method of defining an error measure to guide an adaptive meshing algorithm for unstructured tetrahedral finite elements, utilizing an adjoint or goal-based method, is described here. This method is based upon a functional, encompassing important features of the flow structure. The sensitivity of this functional, with respect to the solution variables, is used as the basis from which an error measure is derived. This error measure acts to predict those areas of the domain where resolution should be changed. A barotropic wind driven gyre problem is used to demonstrate the capabilities of the method. The overall objective of this work is to develop robust error measures for use in an oceanographic context which will ensure areas of fine mesh resolution are used only where and when they are required. (c) 2006 Elsevier Ltd. All rights reserved.

A kinematically distorted flux rope model for magnetic clouds

Constant-α force-free magnetic flux rope models have proven to be a valuable first step toward understanding the global context of in situ observations of magnetic clouds. However, cylindrical symmetry is necessarily assumed when using such models, and it is apparent from both observations and modeling that magnetic clouds have highly noncircular cross sections. A number of approaches have been adopted to relax the circular cross section approximation: frequently, the cross-sectional shape is allowed to take an arbitrarily chosen shape (usually elliptical), increasing the number of free parameters that are fit between data and model. While a better “fit” may be achieved in terms of reducing the mean square error between the model and observed magnetic field time series, it is not always clear that this translates to a more accurate reconstruction of the global structure of the magnetic cloud. We develop a new, noncircular cross section flux rope model that is constrained by observations of CMEs/ICMEs and knowledge of the physical processes acting on the magnetic cloud: The magnetic cloud is assumed to initially take the form of a force-free flux rope in the low corona but to be subsequently deformed by a combination of axis-centered self-expansion and heliocentric radial expansion. The resulting analytical solution is validated by fitting to artificial time series produced by numerical MHD simulations of magnetic clouds and shown to accurately reproduce the global structure.

Calibrating flood inundation models: identifying and addressing uncertainty in satellite observed flood extents

Improvements in the resolution of satellite imagery have enabled extraction of water surface elevations at the margins of the flood. Comparison between modelled and observed water surface elevations provides a new means for calibrating and validating flood inundation models, however the uncertainty in this observed data has yet to be addressed. Here a flood inundation model is calibrated using a probabilistic treatment of the observed data. A LiDAR guided snake algorithm is used to determine an outline of a flood event in 2006 on the River Dee, North Wales, UK, using a 12.5m ERS-1 image. Points at approximately 100m intervals along this outline are selected, and the water surface elevation recorded as the LiDAR DEM elevation at each point. With a planar water surface from the gauged upstream to downstream water elevations as an approximation, the water surface elevations at points along this flooded extent are compared to their ‘expected’ value. The pattern of errors between the two show a roughly normal distribution, however when plotted against coordinates there is obvious spatial autocorrelation. The source of this spatial dependency is investigated by comparing errors to the slope gradient and aspect of the LiDAR DEM. A LISFLOOD-FP model of the flood event is set-up to investigate the effect of observed data uncertainty on the calibration of flood inundation models. Multiple simulations are run using different combinations of friction parameters, from which the optimum parameter set will be selected. For each simulation a T-test is used to quantify the fit between modelled and observed water surface elevations. The points chosen for use in this T-test are selected based on their error. The criteria for selection enables evaluation of the sensitivity of the choice of optimum parameter set to uncertainty in the observed data. This work explores the observed data in detail and highlights possible causes of error. The identification of significant error (RMSE = 0.8m) between approximate expected and actual observed elevations from the remotely sensed data emphasises the limitations of using this data in a deterministic manner within the calibration process. These limitations are addressed by developing a new probabilistic approach to using the observed data.

A refined quartic forcefield for acetylene: accurate calculation of the vibrational spectrum

It is now possible to calculate the nine-dimensional rovibrational wavefunctions of sequentially bonded four-atom molecules variationally without dynamical approximation. In the case of HCCH, the simplest such molecule, many hundreds of rovibrational (J = 0, 1, 2) levels can be converged to better than 1.5 cm −1. Variational calculations of this kind are used here systematically to refine the well-known quartic valence-coordinate forcefleld of Strey and Mills [J.Mol. Spectrosc.59, 103-115 (1976)] against experimental term values up to three C-H stretch quanta for the principal and two deuterated isotopomers, yielding a new surface that reproduces the energies of all the known Σ, Π, and Δ states of these species up to the energy of two C-H stretch quanta with an rms error of 3 cm−1 . The refined forcefield is used to study the resonances associated with the accidental degeneracies (ν2 + ν4 + ν5, ν3) and (ν2 + 2ν5, ν1) in the principal isotopomer, leading to a clarification of the assignment of she experimentally detected states in the 2ν3 and 3ν3, polyads, and to the finding that vibrational Coriolis (kinetic energy) terms, rather than quartic anharmonicities in the potential, are the primary cause of the resonant interactions. Using a new cubic ab initio electric dipole field to calculate IR absorption coefficients, 24 undetected Σ and Π states of 1H12C12C1H and 5 undetected Σ states of D12C12CD are identified as candidates for experimental study, and their calculated energies and assignments are given.

Errors in "Wavefunctions for the methane molecule"

Two errors in my paper “Wave functions for the methane molecule” [1] are corrected. They concern my f-harmonic approximation to the wave-function in the equilibrium configuration, for which the final expression for the wave function, the energy lowering, and the density function were all in error.

Revisiting youden’s index as a useful measure of the misclassification error in meta-analysis of diagnostic studies

The paper considers meta-analysis of diagnostic studies that use a continuous score for classification of study participants into healthy or diseased groups. Classification is often done on the basis of a threshold or cut-off value, which might vary between studies. Consequently, conventional meta-analysis methodology focusing solely on separate analysis of sensitivity and specificity might be confounded by a potentially unknown variation of the cut-off value. To cope with this phenomena it is suggested to use, instead, an overall estimate of the misclassification error previously suggested and used as Youden’s index and; furthermore, it is argued that this index is less prone to between-study variation of cut-off values. A simple Mantel–Haenszel estimator as a summary measure of the overall misclassification error is suggested, which adjusts for a potential study effect. The measure of the misclassification error based on Youden’s index is advantageous in that it easily allows an extension to a likelihood approach, which is then able to cope with unobserved heterogeneity via a nonparametric mixture model. All methods are illustrated at hand of an example on a diagnostic meta-analysis on duplex doppler ultrasound, with angiography as the standard for stroke prevention.

Bayesian estimation and selection of nonlinear vector error correction models: The case of the sugar-ethanol-oil nexus in Brazil

Nonlinear adjustment toward long-run price equilibrium relationships in the sugar-ethanol-oil nexus in Brazil is examined. We develop generalized bivariate error correction models that allow for cointegration between sugar, ethanol, and oil prices, where dynamic adjustments are potentially nonlinear functions of the disequilibrium errors. A range of models are estimated using Bayesian Monte Carlo Markov Chain algorithms and compared using Bayesian model selection methods. The results suggest that the long-run drivers of Brazilian sugar prices are oil prices and that there are nonlinearities in the adjustment processes of sugar and ethanol prices to oil price but linear adjustment between ethanol and sugar prices.

The effects of environmental perturbation and measurement error on estimates of the shape parameter in the theta-logistic model of population regulation

The theta-logistic is a widely used generalisation of the logistic model of regulated biological processes which is used in particular to model population regulation. Then the parameter theta gives the shape of the relationship between per-capita population growth rate and population size. Estimation of theta from population counts is however subject to bias, particularly when there are measurement errors. Here we identify factors disposing towards accurate estimation of theta by simulation of populations regulated according to the theta-logistic model. Factors investigated were measurement error, environmental perturbation and length of time series. Large measurement errors bias estimates of theta towards zero. Where estimated theta is close to zero, the estimated annual return rate may help resolve whether this is due to bias. Environmental perturbations help yield unbiased estimates of theta. Where environmental perturbations are large, estimates of theta are likely to be reliable even when measurement errors are also large. By contrast where the environment is relatively constant, unbiased estimates of theta can only be obtained if populations are counted precisely Our results have practical conclusions for the design of long-term population surveys. Estimation of the precision of population counts would be valuable, and could be achieved in practice by repeating counts in at least some years. Increasing the length of time series beyond ten or 20 years yields only small benefits. if populations are measured with appropriate accuracy, given the level of environmental perturbation, unbiased estimates can be obtained from relatively short censuses. These conclusions are optimistic for estimation of theta. (C) 2008 Elsevier B.V All rights reserved.

Revisiting Youden's index as a useful measure of the misclassification error in meta-analysis of diagnostic studies

The paper considers meta-analysis of diagnostic studies that use a continuous Score for classification of study participants into healthy, or diseased groups. Classification is often done on the basis of a threshold or cut-off value, which might vary between Studies. Consequently, conventional meta-analysis methodology focusing solely on separate analysis of sensitivity and specificity might he confounded by a potentially unknown variation of the cut-off Value. To cope with this phenomena it is suggested to use, instead an overall estimate of the misclassification error previously suggested and used as Youden's index and; furthermore, it is argued that this index is less prone to between-study variation of cut-off values. A simple Mantel-Haenszel estimator as a summary measure of the overall misclassification error is suggested, which adjusts for a potential study effect. The measure of the misclassification error based on Youden's index is advantageous in that it easily allows an extension to a likelihood approach, which is then able to cope with unobserved heterogeneity via a nonparametric mixture model. All methods are illustrated at hand of an example on a diagnostic meta-analysis on duplex doppler ultrasound, with angiography as the standard for stroke prevention.

Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation

Infrared intensities of the fundamental, overtone and combination transitions in furan, pyrrole and thiophene have been calculated using the variational normal coordinate code MULTIMODE. We use pure vibrational wavefunctions, and quartic force fields and cubic dipole moment vector surfaces, generated by density functional theory. The results are compared graphically with second-order perturbation calculations and with relative intensities from experiment for furan and pyrrole.

Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction

The rovibration partition function of CH4 was calculated in the temperature range of 100-1000 K using well-converged energy levels that were calculated by vibrational-rotational configuration interaction using the Watson Hamiltonian for total angular momenta J=0-50 and the MULTIMODE computer program. The configuration state functions are products of ground-state occupied and virtual modals obtained using the vibrational self-consistent field method. The Gilbert and Jordan potential energy surface was used for the calculations. The resulting partition function was used to test the harmonic oscillator approximation and the separable-rotation approximation. The harmonic oscillator, rigid-rotator approximation is in error by a factor of 2.3 at 300 K, but we also propose a separable-rotation approximation that is accurate within 2% from 100 to 1000 K. (C) 2004 American Institute of Physics.

Variable step LMS algorithm using the accumulated instantaneous error concept

The convergence speed of the standard Least Mean Square adaptive array may be degraded in mobile communication environments. Different conventional variable step size LMS algorithms were proposed to enhance the convergence speed while maintaining low steady state error. In this paper, a new variable step LMS algorithm, using the accumulated instantaneous error concept is proposed. In the proposed algorithm, the accumulated instantaneous error is used to update the step size parameter of standard LMS is varied. Simulation results show that the proposed algorithm is simpler and yields better performance than conventional variable step LMS.