Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

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.

A novel modeling approach for design studies of brushless doubly fed induction generator based on magnetic equivalent circuit

Brushless doubly fed induction generator (BDFIG) has substantial benefits, which make it an attractive alternative as a wind turbine generator. However, it suffers from lower efficiency and larger dimensions in comparison to DFIG. Hence, optimizing the BDFIG structure is necessary for enhancing its situation commercially. In previous studies, a simple model has been used in BDFIG design procedure that is insufficiently accurate. Furthermore, magnetic saturation and iron loss are not considered because of difficulties in determination of flux density distributions. The aim of this paper is to establish an accurate yet computationally fast model suitable for BDFIG design studies. The proposed approach combines three equivalent circuits including electric, magnetic and thermal models. Utilizing electric equivalent circuit makes it possible to apply static form of magnetic equivalent circuit, because the elapsed time to reach steady-state results in the dynamic form is too long for using in population-based design studies. The operating characteristics, which are necessary for evaluating the objective function and constraints values of the optimization problem, can be calculated using the presented approach considering iron loss, saturation, and geometrical details. The simulation results of a D-180 prototype BDFIG are compared with measured data in order to validate the developed model. © 1986-2012 IEEE.

Computational engineering design for micro-scale combustion devices: A thermally improved configuration

A multi-objective design optimisation study has been carried out with the objectives to improve the overall efficiency of the device and to reduce the fuel consumption for the proposed micro-scale combustor design configuration. In a previous study we identified the topology of the combustion chamber that produced improved behaviour of the device in terms of the above design criteria. We now extend our design approach, and we propose a new configuration by the addition of a micro-cooling channel that will improve the thermal behaviour of the design as previously suggested in literature. Our initial numerical results revealed an improvement of 2.6% in the combustion efficiency when we applied the micro-cooling channel to an optimum design configuration we identified from our earlier multi-objective optimisation study, and under the same operating conditions. The computational modelling of the combustion process is implemented in the commercial computational fluid dynamics package ANSYS-CFX using Finite Rate Chemistry and a single step hydrogen-air reaction. With this model we try to balance good accuracy of the combustion solution and at the same time practicality within the context of an optimisation process. The whole design system comprises also the ANSYS-ICEM CFD package for the automatic geometry and mesh generation and the Multi-Objective Tabu Search algorithm for the design space exploration. We model the design problem with 5 geometrical parameters and 3 operational parameters subject to 5 design constraints that secure practicality and feasibility of the new optimum design configurations. The final results demonstrate the reliability and efficiency of the developed computational design system and most importantly we assess the practicality and manufacturability of the revealed optimum design configurations of micro-combustor devices. Copyright © 2013 by ASME.

Corrugated all-composite sandwich structures. Part 2: Failure mechanisms and experimental programme

A novel corrugated composite core, referred to as a hierarchical corrugation, has been developed and tested experimentally. Hierarchical corrugations exhibit a range of different failure modes depending on the geometrical properties and the material properties of the structures. In order to understand the different failure modes the analytical strength model, developed in part 1 of this paper, was used to make collapse mechanism maps for the different corrugation configurations. If designed correctly, the hierarchical structures can have more than 7 times higher weight specific strength compared to its monolithic counter part. The difference in strength arises mainly from the increase in buckling resistance of the sandwich core members compared to the monolithic version. The highest difference in strength is seen for core configurations with low overall density. As the density of the core increases, the monolithic core members get stockier and more resistant to buckling and thus the benefits of the hierarchical structure reduces. © 2008 Elsevier Ltd. All rights reserved.

Manufacturing dish shaped rings on radial-axial ring rolling mills

Ring rolling is an established method to produce seamless rings of different cross-sectional geometries. For dish shaped rings, there are applications in different areas such as offshore, aeronautics or the energy sector. At the moment, dish shaped rings are produced by machining of rings with rectangular shaped cross section, by (open die) hollow forging on a conical mandrel or by using shaped ring rolling tools. These ways of manufacturing have the disadvantage of high material waste, additional costs for special tools, long process time and limited or inflexible geometries. Therefore, the manufacturing of dish shaped rings on conventional radial-axial ring rolling mills would expand the range of products for ring producers. The aim of this study is to investigate the feasibility of an alternative to the current manufacturing processes, without requiring additional tooling and material costs. Therefore, the intended formation of dish shaped rings-previously regarded as a form error-is investigated. Based on an analysis of geometrical requirements and metal flow mechanisms, a rolling strategy is presented, causing dishing and ring climbing by a large height reduction of the ring. Using this rolling strategy dish shaped rings with dishing angles up to 18° were achieved. In addition to the experiments finite element method (FEM)-simulations of the process have been successfully conducted, in order to analyze the local strain evolution. However, when the contact between ring and main roll is lost in the process the ring starts to oscillate around the mandrel and neither dishing nor ring climbing is observed. © 2013 German Academic Society for Production Engineering (WGP).

Computational modelling and characterisation of nanoparticle-based tuneable photonic crystal sensors

Photonic crystals are materials that are used to control or manipulate the propagation of light through a medium for a desired application. Common fabrication methods to prepare photonic crystals are both costly and intricate. However, through a cost-effective laser-induced photochemical patterning, one-dimensional responsive and tuneable photonic crystals can easily be fabricated. These structures act as optical transducers and respond to external stimuli. These photonic crystals are generally made of a responsive hydrogel that can host metallic nanoparticles in the form of arrays. The hydrogel-based photonic crystal has the capability to alter its periodicity in situ but also recover its initial geometrical dimensions, thereby rendering it fully reversible and reusable. Such responsive photonic crystals have applications in various responsive and tuneable optical devices. In this study, we fabricated a pH-sensitive photonic crystal sensor through photochemical patterning and demonstrated computational simulations of the sensor through a finite element modelling technique in order to analyse its optical properties on varying the pattern and characteristics of the nanoparticle arrays within the responsive hydrogel matrix. Both simulations and experimental results show the wavelength tuneability of the sensor with good agreement. Various factors, including nanoparticle size and distribution within the hydrogel-based responsive matrices that directly affect the performance of the sensors, are also studied computationally. © 2014 The Royal Society of Chemistry.

Design and modeling of an integrated device for acoustic resonance spectroscopy

This paper investigates the design and modelling of an integrated device for acoustic resonance spectroscopy (ARS). Miniaturisation of such platforms can be achieved using MEMS technology thereby enabling scaling of device dimensions to investigate smaller specimens while simultaneously operating at higher frequencies. We propose an integrated device where the transducers are mounted in close proximity with the specimen to be analysed (e.g. by integrating ultrasound transducers within a microfluidic channel). A finite element (FE) model and a simplified analytical model have been constructed to predict the acoustic response of a sample embedded in such a device configuration. A FE simulation is performed in COMSOL by embedding the piezoelectric transducers in representative fluid media. Resonant frequencies associated with the measurement can be extracted from this data. The response of various media modelled through FEA matches with analytical predictions for a range of biological media. A variety of biological media may be identified by using the measured resonant frequencies as a signature of relevant physical characteristics. The paper establishes the modelling basis of an integrated acoustic resonant spectrometer that is then applied to examine the impact of geometrical scaling on system resolution. © 2013 IEEE.

Avoiding pathologies in very deep networks

Choosing appropriate architectures and regularization strategies of deep networks is crucial to good predictive performance. To shed light on this problem, we analyze the analogous problem of constructing useful priors on compositions of functions. Specifically, we study the deep Gaussian process, a type of infinitely-wide, deep neural network. We show that in standard architectures, the representational capacity of the network tends to capture fewer degrees of freedom as the number of layers increases, retaining only a single degree of freedom in the limit. We propose an alternate network architecture which does not suffer from this pathology. We also examine deep covariance functions, obtained by composing infinitely many feature transforms. Lastly, we characterize the class of models obtained by performing dropout on Gaussian processes.

Modelling of settlement induced building damage

This thesis focuses on the modelling of settlement induced damage to masonry buildings. In densely populated areas, the need for new space is nowadays producing a rapid increment of underground excavations. Due to the construction of new metro lines, tunnelling activity in urban areas is growing. One of the consequences is a greater attention to the risk of damage on existing structures. Thus, the assessment of potential damage of surface buildings has become an essential stage in the excavation projects in urban areas (Chapter 1). The current damage risk assessment procedure is based on strong simplifications, which not always lead to conservative results. Object of this thesis is the development of an improved damage classification system, which takes into account the parameters influencing the structural response to settlement, like the non-linear behaviour of masonry and the soil-structure interaction. The methodology used in this research is based on experimental and numerical modelling. The design and execution of an experimental benchmark test representative of the problem allows to identify the principal factors and mechanisms involved. The numerical simulations enable to generalize the results to a broader range of physical scenarios. The methodological choice is based on a critical review of the currently available procedures for the assessment of settlement-induced building damage (Chapter 2). A new experimental test on a 1/10th masonry façade with a rubber base interface is specifically designed to investigate the effect of soil-structure interaction on the tunnelling-induced damage (Chapter 3). The experimental results are used to validate a 2D semi-coupled finite element model for the simulation of the structural response (Chapter 4). The numerical approach, which includes a continuum cracking model for the masonry and a non-linear interface to simulate the soil-structure interaction, is then used to perform a sensitivity study on the effect of openings, material properties, initial damage, initial conditions, normal and shear behaviour of the base interface and applied settlement profile (Chapter 5). The results assess quantitatively the major role played by the normal stiffness of the soil-structure interaction and by the material parameters defining the quasi-brittle masonry behaviour. The limitation of the 2D modelling approach in simulating the progressive 3D displacement field induced by the excavation and the consequent torsional response of the building are overcome by the development of a 3D coupled model of building, foundation, soil and tunnel (Chapter 6). Following the same method applied to the 2D semi-coupled approach, the 3D model is validated through comparison with the monitoring data of a literature case study. The model is then used to carry out a series of parametric analyses on geometrical factors: the aspect ratio of horizontal building dimensions with respect to the tunnel axis direction, the presence of adjacent structures and the position and alignment of the building with respect to the excavation (Chapter 7). The results show the governing effect of the 3D building response, proving the relevance of 3D modelling. Finally, the results from the 2D and 3D parametric analyses are used to set the framework of an overall damage model which correlates the analysed structural features with the risk for the building of being damaged by a certain settlement (Chapter 8). This research therefore provides an increased experimental and numerical understanding of the building response to excavation-induced settlements, and sets the basis for an operational tool for the risk assessment of structural damage (Chapter 9).

Investigation of responsivity decreasing with rising bias voltage in a GaN Schottky barrier photodetector

The unexpected decrease in measured responsivity observed in a specific GaN Schottky barrier photodetector (PD) at high reverse bias voltage was investigated and explained. Device equivalent transforms and small signal analysis were performed to analyse the test circuit. On this basis, a model was built which explained the responsivity decrease quantitatively. After being revised by this model, responsivity curves varying with bias voltage turned out to be reasonable. It is proved that the decrease is related to the dynamic parallel resistance of the photodiode. The results indicate that with a GaN Schottky PD, the choice of load resistance is restricted according to the dynamic parallel resistance of the device to avoid responsivity decay at high bias voltage.

High-temperature AlN interlayer for crack-free AlGaN growth on GaN

This paper presents a study of the transformation of high-temperature AlN (HT-AlN) interlayer (IL) and its effect on the strain relaxation of Al0.25Ga0.75N/HT-AlN/GaN. The HT-AlN IL capped with Al0.25Ga0.75N transforms into AlGaN IL in which the Al composition increases with the HT-AlN IL thickness while the total Ga content keeps nearly constant. During the HT-AlN IL growth on GaN, the tensile stress is relieved through the formation of V trenches. The filling up of the V trenches by the subsequent Al0.25Ga0.75N growth is identified as the Ga source for the IL transformation, whose effect is very different from a direct growth of HT-AlGaN IL. The a-type dislocations generated during the advancement of V trenches and their filling up propagate into the Al0.25Ga0.75N overlayer. The a-type dislocation density increases dramatically with the IL thickness, which greatly enhances the strain relaxation of Al0.25Ga0.75N. (c) 2008 American Institute of Physics.

The application of DBF neural networks for object recognition

On the basis of DBF nets proposed by Wang Shoujue, the model and properties of DBF neural network were discussed in this paper. When applied in pattern recognition, the algorithm and implement on hardware were presented respectively. We did experiments on recognition of omnidirectionally oriented rigid objects on the same level, using direction basis function neural networks, which acts by the method of covering the high dimensional geometrical distribution of the sample set in the feature space. Many animal and vehicle models (even with rather similar shapes) were recognized omnidirectionally thousands of times. For total 8800 tests, the correct recognition rate is 98.75%, the error rate and the rejection rate are 0.5% and 1.25% respectively. (C) 2003 Elsevier Inc. All rights reserved.

Time dependence of wet oxidized AlGaAs/GaAs distributed Bragg reflectors

The time dependence of wet oxidized AlGaAs/GaAs in a distributed Bragg reflector (DBR) structure has been studied by mean of transmission electron microscopy and Raman spectroscopy. The wet oxidized AlGaAs transforms from an initial amorphous hydroxide phase to the polycrystalline gamma-Al2O3 phase with the extension of oxidation time. The thickness of oxide layers will contract due to the different volume per Al atom in AlGaAs and in the oxides. In the samples oxidized for 10 and 20 min, there are some fissures along the AlGaAs/GaAs interfaces. In the samples oxidized longer, although no such fissures are present along the interfaces, the whole oxidized DBR delaminates from the buffer. (c) 2005 American Vacuum Society.

Study on growth mechanism of low-temperature prepared microcrystalline Si thin films

Microcrystalline silicon thin films at different growth stages were prepared by hot wire chemical vapor deposition. Atomic force microscopy has been applied to investigate the evolution of surface topography of these films. According to the fractal analysis I it was found that, the growth of Si film deposited on glass substrate is the zero-diffused stochastic deposition; while for the film on Si substrate, it is the finite diffused deposition on the initial growth stage, and transforms to the zero-diffused stochastic deposition when the film thickness reaches a certain value. The film thickness dependence of island density shows that a maximum of island density appears at the critical film thickness for both substrates. The data of Raman spectra approve that, on the glass substrate, the a-Si: H/mu c-Si:H transition is related to the critical film thickness. Different substrate materials directly affect the surface diffusion ability of radicals, resulting in the difference of growth modes on the earlier growth stage.