The non-local nature of structure functions

Kolmogorov's two-thirds, ((Δv) 2) ∼ e 2/ 3r 2/ 3, and five-thirds, E ∼ e 2/ 3k -5/ 3, laws are formally equivalent in the limit of vanishing viscosity, v → 0. However, for most Reynolds numbers encountered in laboratory scale experiments, or numerical simulations, it is invariably easier to observe the five-thirds law. By creating artificial fields of isotropic turbulence composed of a random sea of Gaussian eddies whose size and energy distribution can be controlled, we show why this is the case. The energy of eddies of scale, s, is shown to vary as s 2/ 3, in accordance with Kolmogorov's 1941 law, and we vary the range of scales, γ = s max/s min, in any one realisation from γ = 25 to γ = 800. This is equivalent to varying the Reynolds number in an experiment from R λ = 60 to R λ = 600. While there is some evidence of a five-thirds law for g > 50 (R λ > 100), the two-thirds law only starts to become apparent when g approaches 200 (R λ ∼ 240). The reason for this discrepancy is that the second-order structure function is a poor filter, mixing information about energy and enstrophy, and from scales larger and smaller than r. In particular, in the inertial range, ((Δv) 2) takes the form of a mixed power-law, a 1+a 2r 2+a 3r 2/ 3, where a 2r 2 tracks the variation in enstrophy and a 3r 2/ 3 the variation in energy. These findings are shown to be consistent with experimental data where the polution of the r 2/ 3 law by the enstrophy contribution, a 2r 2, is clearly evident. We show that higherorder structure functions (of even order) suffer from a similar deficiency.

Multi-objective optimisation of horizontal axis wind turbine structure and energy production using aerofoil and blade properties as design variables

The design of wind turbine blades is a true multi-objective engineering task. The aerodynamic effectiveness of the turbine needs to be balanced with the system loads introduced by the rotor. Moreover the problem is not dependent on a single geometric property, but besides other parameters on a combination of aerofoil family and various blade functions. The aim of this paper is therefore to present a tool which can help designers to get a deeper insight into the complexity of the design space and to find a blade design which is likely to have a low cost of energy. For the research we use a Computational Blade Optimisation and Load Deflation Tool (CoBOLDT) to investigate the three extreme point designs obtained from a multi-objective optimisation of turbine thrust, annual energy production as well as mass for a horizontal axis wind turbine blade. The optimisation algorithm utilised is based on Multi-Objective Tabu Search which constitutes the core of CoBOLDT. The methodology is capable to parametrise the spanning aerofoils with two-dimensional Free Form Deformation and blade functions with two tangentially connected cubic splines. After geometry generation we use a panel code to create aerofoil polars and a stationary Blade Element Momentum code to evaluate turbine performance. Finally, the obtained loads are fed into a structural layout module to estimate the mass and stiffness of the current blade by means of a fully stressed design. For the presented test case we chose post optimisation analysis with parallel coordinates to reveal geometrical features of the extreme point designs and to select a compromise design from the Pareto set. The research revealed that a blade with a feasible laminate layout can be obtained, that can increase the energy capture and lower steady state systems loads. The reduced aerofoil camber and an increased L/. D-ratio could be identified as the main drivers. This statement could not be made with other tools of the research community before. © 2013 Elsevier Ltd.

Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables

We demonstrate how a prior assumption of smoothness can be used to enhance the reconstruction of free energy profiles from multiple umbrella sampling simulations using the Bayesian Gaussian process regression approach. The method we derive allows the concurrent use of histograms and free energy gradients and can easily be extended to include further data. In Part I we review the necessary theory and test the method for one collective variable. We demonstrate improved performance with respect to the weighted histogram analysis method and obtain meaningful error bars without any significant additional computation. In Part II we consider the case of multiple collective variables and compare to a reconstruction using least squares fitting of radial basis functions. We find substantial improvements in the regimes of spatially sparse data or short sampling trajectories. A software implementation is made available on www.libatoms.org.

Impact of symmetrized and Burt-Foreman Hamiltonians on spurious solutions and energy levels of InAs/GaAs quantum dots

We present a systematic investigation of calculating quantum dots (QDs) energy levels using finite element method in the frame of eight-band k . p method. Numerical results including piezoelectricity, electron and hole levels, as yell as wave functions are achieved. In the calculation of energy levels, we do observe spurious solutions (SSs) no matter Burt-Foreman or symmetrized Hamiltonians are used. Different theories are used to analyse the SSs, we find that the ellipticity theory can give a better explanation for the origin of SSs and symmetrized Hamiltonian is easier to lead to SSs. The energy levels simulated with the two Hamiltonians are compared to each other after eliminating SSs, different Hamiltonians cause a larger difference on electron energy levels than that on hole energy levels and this difference decreases with the increase of QD size.

Study of unbound nuclei N-11 resonance energy level

The excitation functions of elastic scattering proton which were measured with inverse kinematics of elastic resonance scattering reactions in GANIL and MSU have been fitted by the multi-energy level R-matrix theory. The final result shows that the new energy levels order for nucleus N-11 should be 1/2(+), 1/2(-), 5/2(+), 3/2(+), 3/2(-), 5/2(+), 7/2(-), which is consistent with the experimental results of Be-11 (the mirror nucleus of N-11) and the theoretical calculation of N-11 with GCM theory.

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

Energy-aware dynamic route management for THAWS

In this research we focus on the Tyndall 25mm and 10mm nodes energy-aware topology management to extend sensor network lifespan and optimise node power consumption. The two tiered Tyndall Heterogeneous Automated Wireless Sensors (THAWS) tool is used to quickly create and configure application-specific sensor networks. To this end, we propose to implement a distributed route discovery algorithm and a practical energy-aware reaction model on the 25mm nodes. Triggered by the energy-warning events, the miniaturised Tyndall 10mm data collector nodes adaptively and periodically change their association to 25mm base station nodes, while 25mm nodes also change the inter-connections between themselves, which results in reconfiguration of the 25mm nodes tier topology. The distributed routing protocol uses combined weight functions to balance the sensor network traffic. A system level simulation is used to quantify the benefit of the route management framework when compared to other state of the art approaches in terms of the system power-saving.

Analysing energy detector diversity receivers for spectrum sensing

The analysis of energy detector systems is a well studied topic in the literature: numerous models have been derived describing the behaviour of single and multiple antenna architectures operating in a variety of radio environments. However, in many cases of interest, these models are not in a closed form and so their evaluation requires the use of numerical methods. In general, these are computationally expensive, which can cause difficulties in certain scenarios, such as in the optimisation of device parameters on low cost hardware. The problem becomes acute in situations where the signal to noise ratio is small and reliable detection is to be ensured or where the number of samples of the received signal is large. Furthermore, due to the analytic complexity of the models, further insight into the behaviour of various system parameters of interest is not readily apparent. In this thesis, an approximation based approach is taken towards the analysis of such systems. By focusing on the situations where exact analyses become complicated, and making a small number of astute simplifications to the underlying mathematical models, it is possible to derive novel, accurate and compact descriptions of system behaviour. Approximations are derived for the analysis of energy detectors with single and multiple antennae operating on additive white Gaussian noise (AWGN) and independent and identically distributed Rayleigh, Nakagami-m and Rice channels; in the multiple antenna case, approximations are derived for systems with maximal ratio combiner (MRC), equal gain combiner (EGC) and square law combiner (SLC) diversity. In each case, error bounds are derived describing the maximum error resulting from the use of the approximations. In addition, it is demonstrated that the derived approximations require fewer computations of simple functions than any of the exact models available in the literature. Consequently, the regions of applicability of the approximations directly complement the regions of applicability of the available exact models. Further novel approximations for other system parameters of interest, such as sample complexity, minimum detectable signal to noise ratio and diversity gain, are also derived. In the course of the analysis, a novel theorem describing the convergence of the chi square, noncentral chi square and gamma distributions towards the normal distribution is derived. The theorem describes a tight upper bound on the error resulting from the application of the central limit theorem to random variables of the aforementioned distributions and gives a much better description of the resulting error than existing Berry-Esseen type bounds. A second novel theorem, providing an upper bound on the maximum error resulting from the use of the central limit theorem to approximate the noncentral chi square distribution where the noncentrality parameter is a multiple of the number of degrees of freedom, is also derived.

Accurate ground-state potential energy surfaces of the C2H2–Kr and C2H2–Xe van der Waals complexes

Accurate ab initio intermolecular potential energy surfaces (IPES) have been obtained for the first time for the ground electronic state of the C 2H2-Kr and C2H2-Xe van der Waals complexes. Extensive tests, including complete basis set and all-electron scalar relativistic results, support their calculation at the CCSD(T) level of theory, using small-core relativistic pseudopotentials for the rare-gas atoms and aug-cc-pVQZ basis sets extended with a set of 3s3p2d1f1g mid-bond functions. All results are corrected for the basis set superposition error. The importance of the scalar relativistic and rare-gas outer-core (n.1)d correlation effects is investigated. The calculated IPES, adjusted to analytical functions, are characterized by global minima corresponding to skew T-shaped geometries, in which the Jacobi vector positioning the rare-gas atom with respect to the center of mass of the C2H2 moiety corresponds to distances of 4.064 and 4.229Å, and angles of 65.22° and 68.67° for C 2H2-Kr and C2H2-Xe, respectively. The interaction energy of both complexes is estimated to be -151.88 (1.817 kJ mol-1) and -182.76 cm-1 (2.186 kJ mol-1), respectively. The evolution of the topology of the IPES as a function of the rare-gas atom, from He to Xe, is also discussed. © 2012 Taylor and Francis.

The transfer of energy between electrons and ions in solids

In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important experimental phenomena associated with these processes, followed by a number of theoretical techniques for studying them. The techniques considered are those that can be applied to systems containing many nonequivalent atoms. They include both perturbative approaches (Fermi's Golden Rule and non-equilibrium Green's functions) and molecular dynamics based (the Ehrenfest approximation, surface hopping, semi-classical Gaussian wavefunction methods and correlated electron-ion dynamics). These methods are described and characterized, with indications of their relative merits.

TIME-RESOLVED OPTICAL-EMISSION AND ELECTRON-ENERGY DISTRIBUTION FUNCTION MEASUREMENTS IN RF PLASMAS

Comparisons between experimentally measured time-dependent electron energy distribution functions and optical emission intensities are reported for low-frequency (100 and 400 kHz) radio-frequency driven discharges in argon. The electron energy distribution functions were measured with a time-resolved Langmuir probe system. Time-resolved optical emissions of argon resonance lines at 687.1 and 750.4 nm were determined by photon-counting methods. Known ground-state and metastable-state excitation cross sections were used along with the measured electron energy distribution functions to calculate the time dependence of the optical emission intensity. It was found that a calculation using only the ground-state cross sections gave the best agreement with the time dependence of the measured optical emission. Time-dependent electron density, electron temperature, and plasma potential measurements are also reported.

Bio-port Free Energy City

In an age of depleting oil reserves and increasing energy demand, humanity faces a stalemate between environmentalism and politics, where crude oil is traded at record highs yet the spotlight on being ‘green’ and sustainable is stronger than ever. A key theme on today’s political agenda is energy independence from foreign nations, and the United Kingdom is bracing itself for nuclear renaissance which is hoped will feed the rapacious centralised system that the UK is structured upon. But what if this centralised system was dissembled, and in its place stood dozens of cities which grow and monopolise from their own energy? Rather than one dominant network, would a series of autonomous city-based energy systems not offer a mutually profitable alternative? Bio-Port is a utopian vision of a ‘Free Energy City’ set in Liverpool, where the old dockyards, redundant space, and the Mersey Estuary have been transformed into bio-productive algae farms. Bio-Port Free Energy City is a utopian ideal, where energy is superfluous; in fact so abundant that meters are obsolete. The city functions as an energy generator and thrives from its own product with minimal impact upon the planet it inhabits. Algaculture is the fundamental energy source, where a matrix of algae reactors swamp the abandoned dockyards; which themselves have been further expanded and reclaimed from the River Mersey. Each year, the algae farm is capable of producing over 200 million gallons of bio-fuel, which in-turn can produce enough electricity to power almost 2 million homes. The metabolism of Free-Energy City is circular and holistic, where the waste products of one process are simply the inputs of a new one. Livestock farming – once traditionally a high-carbon countryside exercise has become urbanised. Cattle are located alongside the algae matrix, and waste gases emitted by farmyards and livestock are largely sequestered by algal blooms or anaerobically converted to natural gas. Bio-Port Free Energy City mitigates the imbalances between ecology and urbanity, and exemplifies an environment where nature and the human machine can function productively and in harmony with one another. According to James Lovelock, our population has grown in number to the point where our presence is perceptibly disabling the planet, but in order to reverse the effects of our humanist flaws, it is vital that new eco-urban utopias are realised.

Efficient predictive demand response using laguerre functions

Predictive Demand Response (DR) algorithms allow schedulable loads in power systems to be shifted to off-peak times. However, the size of the optimisation problems associated with predictive DR can grow very large and so efficient implementations of algorithms are desirable. In this paper Laguerre functions are used to significantly reduce the size of the optimisation needed to implement predictive DR, thus significantly increasing the efficiency of the implementation. © 2013 IEEE.

Energy conserving schemes for the simulation of musical instrument contact dynamics

Collisions are an innate part of the function of many musical instruments. Due to the nonlinear nature of contact forces, special care has to be taken in the construction of numerical schemes for simulation and sound synthesis. Finite difference schemes and other time-stepping algorithms used for musical instrument modelling purposes are normally arrived at by discretising a Newtonian description of the system. However because impact forces are non-analytic functions of the phase space variables, algorithm stability can rarely be established this way. This paper presents a systematic approach to deriving energy conserving schemes for frictionless impact modelling. The proposed numerical formulations follow from discretising Hamilton׳s equations of motion, generally leading to an implicit system of nonlinear equations that can be solved with Newton׳s method. The approach is first outlined for point mass collisions and then extended to distributed settings, such as vibrating strings and beams colliding with rigid obstacles. Stability and other relevant properties of the proposed approach are discussed and further demonstrated with simulation examples. The methodology is exemplified through a case study on tanpura string vibration, with the results confirming the main findings of previous studies on the role of the bridge in sound generation with this type of string instrument.

Economic optimization of wind farms in function of the cost of energy produced

Esta tese apresenta um estudo sobre otimização económica de parques eólicos, com o objetivo de obter um algoritmo para otimização económica de parques eólicos através do custo da energia produzida. No estudo utilizou-se uma abordagem multidisciplinar. Inicialmente, apresentam-se as principais tecnologias e diferentes arquiteturas utilizadas nos parques eólicos. Bem como esquemas de funcionamento e gestão dos parques. São identificadas variáveis necessárias e apresenta-se um modelo dimensionamento para cálculo dos custos da energia produzida, tendo-se dado ênfase às instalações onshore e ligados a rede elétrica de distribuição. É feita uma análise rigorosa das características das topologias dos aerogeradores disponíveis no mercado, e simula-se o funcionamento de um parque eólico para testar a validade dos modelos desenvolvidos. Também é implementado um algoritmo para a obtenção de uma resposta otimizada para o ciclo de vida económico do parque eólico em estudo. A abordagem proposta envolve algoritmos para otimização do custo de produção com multiplas funções objetivas com base na descrição matemática da produção de eletricidade. Foram desenvolvidos modelos de otimização linear, que estabelece a ligação entre o custo económico e a produção de eletricidade, tendo em conta ainda as emissões de CO2 em instrumentos de política energética para energia eólica. São propostas expressões para o cálculo do custo de energia com variáveis não convencionais, nomeadamente, para a produção variável do parque eólico, fator de funcionamento e coeficiente de eficiência geral do sistema. Para as duas últimas, também é analisado o impacto da distribuição do vento predominante no sistema de conversão de energia eólica. Verifica-se que os resultados obtidos pelos algoritmos propostos são similares às obtidas por demais métodos numéricos já publicados na comunidade científica, e que o algoritmo de otimização económica sofre influência significativa dos valores obtidos dos coeficientes em questão. Finalmente, é demonstrado que o algoritmo proposto (LCOEwso) é útil para o dimensionamento e cálculo dos custos de capital e O&M dos parques eólicos com informação incompleta ou em fase de projeto. Nesse sentido, o contributo desta tese vem ser desenvolver uma ferramenta de apoio à tomada de decisão de um gestor, investidor ou ainda agente público em fomentar a implantação de um parque eólico.