QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

Compressive failure of finite size unidirectional composite laminates with a region of fibre waviness

The compressive behaviour of finite unidirectional composites with a region of misaligned reinforcement is investigated via finite element analyses. Models with and without fibre bending stiffness are compared, confirming that compressive strength is accurately predicted without modelling fibre bending stiffness for real composite components which typically have waviness defects of several millimetres wavelength. Various defect parameters are investigated. Results confirm the well-known sensitivity of compressive strength to misalignment angle, and also show that compressive strength falls rapidly with the proportion of laminate width covered by the wavy region. A simple empirical equation is proposed to model the effect of a single patch of waviness in finite specimens. Other parameters such as length and position of the wavy region are found to have a smaller effect on compressive strength. The modelling approach is finally adapted to model distributed waviness and thus determine the compressive strength of composites with realistic waviness defects. © 2011 Elsevier Ltd. All rights reserved.

Spatio-temporal clustering of probabilistic region trajectories

We propose a novel model for the spatio-temporal clustering of trajectories based on motion, which applies to challenging street-view video sequences of pedestrians captured by a mobile camera. A key contribution of our work is the introduction of novel probabilistic region trajectories, motivated by the non-repeatability of segmentation of frames in a video sequence. Hierarchical image segments are obtained by using a state-of-the-art hierarchical segmentation algorithm, and connected from adjacent frames in a directed acyclic graph. The region trajectories and measures of confidence are extracted from this graph using a dynamic programming-based optimisation. Our second main contribution is a Bayesian framework with a twofold goal: to learn the optimal, in a maximum likelihood sense, Random Forests classifier of motion patterns based on video features, and construct a unique graph from region trajectories of different frames, lengths and hierarchical levels. Finally, we demonstrate the use of Isomap for effective spatio-temporal clustering of the region trajectories of pedestrians. We support our claims with experimental results on new and existing challenging video sequences. © 2011 IEEE.

Stabilising terminal cost and terminal controller for ℓasso- MPC: Enhanced optimality and region of attraction

In recent literature, ℓ1-regularised MPC, or ℓasso-MPC, has been recommended for control tasks involving complex requirements on the control signals, for instance, the simultaneous solution of regulation and sharp control allocation for redundantly-actuated systems. This is due to the implicit thresholding ability of LASSO regression. In this paper, a stabilising terminal cost featuring a mixed ℓ1/ℓ2 2 penalty is presented. Then, a candidate terminal controller is computed, with the aim of enlarging the region of attraction. © 2013 EUCA.

Analysis and simulation of combustion oscillations in a laboratory spray combustor

The unstable combustion that can occur in combustion chambers is a major problem for aeroengines and ground-based industrial gas turbines. Nowadays, CFD provides a flexible, low cost tool to supplement direct measurement. This paper presents simulations of combustion oscillations in a liquid-fuelled experimental rig at the University of Cambridge. Linear acoustic theory was used to describe the acoustic waves propagating upstream and downstream of the combustion zone and to develop inlet and outlet boundary conditions just upstream and downstream of the combustion region enabling the CFD calculation to be efficiently concentrated on the combustion zone. A combustion oscillation was found to occur with its predicted frequency in good agreement with experimental measurements. More details about the unstable combustion can be obtained from the simulation results. The approach developed here is expected to provide a powerful tool for the design and operation of stable combustion systems. Copyright © 2009 by ASME.

Design and optimization of a 250nm SOI LDMOSFET

This work is aimed at optimising the static performance of a high voltage SOI LDMOSFET. Starting with a conventional LDMOSFET, 2D and 3D numerical simulation models, able to accurately match datasheet values, have been developed. Moving from the original device, several design techniques have been investigated with the target of improving the breakdown voltage and the ON-state resistance. The considered design techniques are based on the modification of the doping profile of the drift region and the Superjunction design technique. The paper shows that a single step doping within the drift region is the best design choice for the considered device and is found to give a 24% improvement in the breakdown voltage and a 17% reduction of the ON-state resistance. © 2011 IEEE.

Fracture toughness of fibrous membranes

Random fibrous networks exist in both natural biological and engineering materials. While the nonlinear deformation of fibrous networks has been extensively studied, the understanding of their fracture behaviour is still incomplete. To study the fracture toughness of fibrous materials, the near-tip region is crucial because failure mechanisms such as fibril rupture occur in this region. The consideration of this region in fracture studies is, however, a difficult task because it involves microscopic mechanical responses at a small length scale. This paper extends our previous finite element analysis by incorporating the microscopic responses into a macroscopic domain by using a submodeling technique. The detailed study of microstructures at crack tips show a stochastic toughness of membranes due to the random nature of fibrous networks. Further, the sizes of crack tip region, which are sufficient to provide a reasonable prediction of fracture behaviour in a specific type of fibrous network, were presented. Future work includes improving the current linear assumption in the macroscopic models to become nonlinear.

Electrical conduction and optical properties of doped silicon-on-insulator photonic crystals

We investigate the electrical properties of silicon-on-insulator (SOI) photonic crystals as a function of both doping level and air filling factor. The resistance trends can be clearly explained by the presence of a depletion region around the sidewalls of the holes that is caused by band pinning at the surface. To understand the trade-off between the carrier transport and the optical losses due to free electrons in the doped SOI, we also measured the resonant modes of L3 photonic crystal nanocavities and found that surprisingly high doping levels, up to 1018 / cm3, are acceptable for practical devices with Q factors as high as 4× 104. © 2011 American Institute of Physics.

High-order DES and zonal LES of a labyrinth seal

Hybrid numerical large eddy simulation (NLES) and detached eddy simulation (DES) methods are assessed on a labyrinth seal geometry. A high sixth order discretization scheme is used and is validated using a test case of a two dimensional vortex. The hybrid approach adopts a new blending function and along with DES is initially validated using a simple cavity flow. The NLES method is also validated outside of RANS zones. It is found that there is very little resolved turbulence in the cavity for the DES simulation. For the labyrinth seal calculations the DES approach is problematic giving virtually no resolved turbulence content. It is seen that over the tooth tips the extent of the LES region is small and is likely to be a strong contributor to excessive flow damping in these regions. On the other hand the zonal Hamilton-Jacobi approach did not suffer from this trait. In both cases the meshes used are considered to be hybrid RANS-LES adequate. Fortunately (or perhaps unfortunately) the DES profiles are in agreement with the time mean experimental measurements. It is concluded that for an inexperienced CFD practitioner this could have wider implications particularly if transient results such as unsteady loading are desired. Copyright © 2012 by the American Institute of Aeronautics and Astronautics, Inc.

Changes in the Mg profile and in dislocations induced by high temperature annealing of blue LEDs

The efficiency of the injection and recombination processes in InGaN/GaN LEDs is governed by the properties of the active region of the devices, which strongly depend on the conditions used for the growth of the epitaxial material. To improve device quality, it is very important to understand how the high temperatures used during the growth process can modify the quality of the epitaxial material. With this paper we present a study of the modifications in the properties of InGaN/GaN LED structures induced by high temperature annealing: thermal stress tests were carried out at 900 °C, in nitrogen atmosphere, on selected samples. The efficiency and the recombination dynamics were evaluated by photoluminescence measurements (both integrated and time-resolved), while the properties of the epitaxial material were studied by Secondary Ion Mass Spectroscopy (SIMS) and Rutherford Backscattering (RBS) channeling measurements. Results indicate that exposure to high temperatures may lead to: (i) a significant increase in the photoluminescence efficiency of the devices; (ii) a decrease in the parasitic emission bands located between 380 nm and 400 nm; (iii) an increase in carrier lifetime, as detected by time-resolved photoluminescence measurements. The increase in device efficiency is tentatively ascribed to an improvement in the crystallographic quality of the samples. © 2013 SPIE.

Flow physics of a normal-hole bled supersonic turbulent boundary layer

An experimental study on normal hole bleed in a supersonic turbulent boundary layer has been conducted. A combination of LDV, Schlieren imagery and oil flow visualization were used to provide a better understanding of the three-dimensional flow field surrounding a supersonic bleed array. Experiments were performed at Mach numbers of 1.8 and 2.5, while previously published results at Mach numbers of 1.3 and 1.5 were also incorporated. The bleed system was capable of removing up to approximately 10% of the incoming boundary layer through a tunnel-spanning array of discrete holes with diameters the same order of magnitude of boundary layer displacement thickness. Inspection of boundary layer profiles downstream of the bleed region indicates that vorticity generated by the discrete holes can have a substantial influence on changes to the boundary layer shape factor and skin friction coefficient, through modification of the lower 20% of the boundary layer. This vorticity was visualized through oil-flow visualization, and LDV measurements, showing the development of two vortices off each bleed hole, and corresponding upwash and downwash regions with far-reaching three dimensional effects. © 2013 by J. M. Oorebeek and H. Babinsky.