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.

Fracture energy of the concrete-FRP interface in strengthened beams

To determine the load at which FRPs debond from concrete beams using global-energy-balance-based fracture mechanics concepts, the single most important parameter is the fracture energy of the concrete-FRP interface, which is easy to define but difficult to determine. Debonding propagates in the narrow zone of concrete, between the FRP and the (tension) steel reinforcement bars in the beam, and the presence of nearby steel bars prevents the fracture process zone, which in concrete is normally extensive, from developing fully. The paper presents a detailed discussion of the mechanism of the FRP debonding, and shows that the initiation of debonding can be regarded as a Mode I (tensile) fracture in concrete, despite being loaded primarily in shear. It is shown that the incorporation of this fracture energy in the debonding model developed by the authors, details of which are presented elsewhere, gives predictions that match the test results reported in the literature. © 2013 Elsevier Ltd.

A single-Stream jet noise prediction model for a family of chevron nozzles

This study develops a single-stream jet noise prediction model for a family of chevron nozzles. An original equation is proposed for the fourth-order space-time cross-correlations. They are expressed in flow parameters such as streamwise circulation and turbulent kinetic energy. The cross-correlations based on a Reynolds Averaged Navier-Stokes (RANS) flowfield showed a good agreement with those based on a Large Eddy Simulation (LES) flowfield. This proves that the proposed equation describes the cross-correlations accurately. With this novel source description, there is an excellent agreement between our model's far-field noise predictions and measurements1 for a wide range of frequencies and radiation angles. Our model captures the spectral shape, amplitude and peak frequency very well. This establishes that our model holds good for a family of chevron nozzles. As our model provides quick and accurate predictions, a parametric study was performed to understand the effects of a chevron nozzle geometry on jet noise and thrust loss. Chevron penetration is the underpinning factor for jet noise reduction. The reduction of jet noise per unit thrust loss decreases linearly with chevron penetration. The number of chevrons also has a considerable effect on jet noise.

Parametrically excited MEMS vibration energy harvesters with design approaches to overcome the initiation threshold amplitude

Resonant-based vibration harvesters have conventionally relied upon accessing the fundamental mode of directly excited resonance to maximize the conversion efficiency of mechanical-to-electrical power transduction. This paper explores the use of parametric resonance, which unlike the former, the resonant-induced amplitude growth, is not limited by linear damping and wherein can potentially offer higher and broader nonlinear peaks. A numerical model has been constructed to demonstrate the potential improvements over the convention. Despite the promising potential, a damping-dependent initiation threshold amplitude has to be attained prior to accessing this alternative resonant phenomenon. Design approaches have been explored to passively reduce this initiation threshold. Furthermore, three representative MEMS designs were fabricated with both 25 and 10 μm thick device silicon. The devices include electrostatic cantilever-based harvesters, with and without the additional design modification to overcome initiation threshold amplitude. The optimum performance was recorded for the 25 μm thick threshold-aided MEMS prototype with device volume ∼0.147 mm3. When driven at 4.2 ms -2, this prototype demonstrated a peak power output of 10.7 nW at the fundamental mode of resonance and 156 nW at the principal parametric resonance, as well as a 23-fold decrease in initiation threshold over the purely parametric prototype. An approximate doubling of the half-power bandwidth was also observed for the parametrically excited scenario. © 2013 IOP Publishing Ltd.

Model for quantum efficiency of guided mode plasmonic enhanced silicon Schottky detectors

Plasmonic enhanced Schottky detectors operating on the basis of the internal photoemission process are becoming an attractive choice for detecting photons with sub bandgap energy. Yet, the quantum efficiency of these detectors appears to be low compare to the more conventional detectors which are based on interband transitions in a semiconductor. Hereby we provide a theoretical model to predict the quantum efficiency of guided mode internal photoemission photodetector with focus on the platform of silicon plasmonics. The model is supported by numerical simulations and comparison to experimental results. Finally, we discuss approaches for further enhancement of the quantum efficiency.

A literature and practice review to develop sustainable business model archetypes

Eco-innovations, eco-efficiency and corporate social responsibility practices define much of the current industrial sustainability agenda. While important, they are insufficient in themselves to deliver the holistic changes necessary to achieve long-term social and environmental sustainability. How can we encourage corporate innovation that significantly changes the way companies operate to ensure greater sustainability? Sustainable business models (SBM) incorporate a triple bottom line approach and consider a wide range of stakeholder interests, including environment and society. They are important in driving and implementing corporate innovation for sustainability, can help embed sustainability into business purpose and processes, and serve as a key driver of competitive advantage. Many innovative approaches may contribute to delivering sustainability through business models, but have not been collated under a unifying theme of business model innovation. The literature and business practice review has identified a wide range of examples of mechanisms and solutions that can contribute to business model innovation for sustainability. The examples were collated and analysed to identify defining patterns and attributes that might facilitate categorisation. Sustainable business model archetypes are introduced to describe groupings of mechanisms and solutions that may contribute to building up the business model for sustainability. The aim of these archetypes is to develop a common language that can be used to accelerate the development of sustainable business models in research and practice. The archetypes are: Maximise material and energy efficiency; Create value from 'waste'; Substitute with renewables and natural processes; Deliver functionality rather than ownership; Adopt a stewardship role; Encourage sufficiency; Re-purpose the business for society/environment; and Develop scale-up solutions. © 2014 The Authors. Published by Elsevier Ltd. All rights reserved.

Comparison of moment-curvature models for fiber-reinforced polymer plate-end debonding studies using global energy balance approach

This paper compares a number of different moment-curvature models for cracked concrete sections that contain both steel and external fiber-reinforced polymer (FRP) reinforcement. The question of whether to use a whole-section analysis or one that considers the FRP separately is discussed. Five existing and three new models are compared with test data for moment-curvature or load deflection behavior, and five models are compared with test results for plate-end debonding using a global energy balance approach (GEBA). A proposal is made for the use of one of the simplified models. The availability of a simplified model opens the way to the production of design aids so that the GEBA can be made available to practicing engineers through design guides and parametric studies. Copyright © 2014, American Concrete Institute.

A bottom-up energy analysis across a diverse urban building portfolio: Retrofits for the buildings at the Royal Botanic Gardens, Kew, UK

A methodology for the analysis of building energy retrofits has been developed for a diverse set of buildings at the Royal Botanic Gardens (RBG), Kew in southwest London, UK. The methodology requires selection of appropriate building simulation tools dependent on the nature of the principal energy demand. This has involved the development of a stand-alone model to simulate the heat flow in botanical glasshouses, as well as stochastic simulation of electricity demand for buildings with high equipment density and occupancy-led operation. Application of the methodology to the buildings at RBG Kew illustrates the potential reduction in energy consumption at the building scale achievable from the application of retrofit measures deemed appropriate for heritage buildings and the potential benefit to be gained from onsite generation and supply of energy. © 2014 Elsevier Ltd.

A thermalization energy analysis of the threshold voltage shift in amorphous indium gallium zinc oxide thin film transistors under simultaneous negative gate bias and illumination

It has been previously observed that thin film transistors (TFTs) utilizing an amorphous indium gallium zinc oxide (a-IGZO) semiconducting channel suffer from a threshold voltage shift when subjected to a negative gate bias and light illumination simultaneously. In this work, a thermalization energy analysis has been applied to previously published data on negative bias under illumination stress (NBIS) in a-IGZO TFTs. A barrier to defect conversion of 0.65-0.75 eV is extracted, which is consistent with reported energies of oxygen vacancy migration. The attempt-to-escape frequency is extracted to be 10 6-107 s-1, which suggests a weak localization of carriers in band tail states over a 20-40 nm distance. Models for the NBIS mechanism based on charge trapping are reviewed and a defect pool model is proposed in which two distinct distributions of defect states exist in the a-IGZO band gap: these are associated with states that are formed as neutrally charged and 2+ charged oxygen vacancies at the time of film formation. In this model, threshold voltage shift is not due to a defect creation process, but to a change in the energy distribution of states in the band gap upon defect migration as this allows a state formed as a neutrally charged vacancy to be converted into one formed as a 2+ charged vacancy and vice versa. Carrier localization close to the defect migration site is necessary for the conversion process to take place, and such defect migration sites are associated with conduction and valence band tail states. Under negative gate bias stressing, the conduction band tail is depleted of carriers, but the bias is insufficient to accumulate holes in the valence band tail states, and so no threshold voltage shift results. It is only under illumination that the quasi Fermi level for holes is sufficiently lowered to allow occupation of valence band tail states. The resulting charge localization then allows a negative threshold voltage shift, but only under conditions of simultaneous negative gate bias and illumination, as observed experimentally as the NBIS effect. © 2014 AIP Publishing LLC.

Experimental study of the effects of temperature variation on droplet size and wetness fraction in a low-pressure model steam turbine

The three-stage low-pressure model steam turbine at the Institute of Thermal Turbomachinery and Machinery Laboratory (ITSM) was used to study the impact of three different steam inlet temperatures on the homogeneous condensation process and the resulting wetness topology. The droplet spectrum as well as the particle number concentration were measured in front of the last stage using an optical-pneumatic probe. At design load, condensation starts inside the stator of the second stage. A change in the steam inlet temperature is able to shift the location of condensation onset within the blade row up- or downstream and even into adjoining blade passages, which leads to significantly different local droplet sizes and wetness fractions due to different local expansion rates. The measured results are compared to steady three-dimensional computational fluid dynamics calculations. The predicted nucleation zones could be largely confirmed by the measurements. Although the trend of measured and calculated droplet size across the span is satisfactory, there are considerable differences between the measured and computed droplet spectrum and wetness fractions. © IMechE 2013 Reprints and permissions: sagepub.co.uk/ journalsPermissions.nav.

Minimalistic models of an energy-efficient vertical-hopping robot

The use of free vibration in elastic structure can lead to energy-efficient robot locomotion, since it significantly reduces the energy expenditure if properly designed and controlled. However, it is not well understood how to harness the dynamics of free vibration for the robot locomotion, because of the complex dynamics originated in discrete events and energy dissipation during locomotion. From this perspective, the goals of this paper are to propose a design strategy of hopping robot based on elastic curved beams and actuated rotating masses and to identify the minimalistic model that can characterize the basic principle of robot locomotion. Since the robot mainly exhibits vertical hopping, three 1-D models are examined that contain different configurations of simple spring-damper-mass components. The real-world and simulation experiments show that one of the models best characterizes the robot hopping, through analyzing the basic kinematics and negative works in actuation. Based on this model, the self-stability of hopping motion under disturbances is investigated, and design and control parameters are analyzed for the energy-efficient hopping. In addition, further analyses show that this robot can achieve the energy-efficient hopping with the variation in payload, and the source of energy dissipation of the robot hopping is investigated. © 1982-2012 IEEE.

Minimalistic models of an energy efficient vertical hopping robot

The use of free vibration in elastic structure can lead to energy efficient robot locomotion, since it significantly reduces the energy expenditure if properly designed and controlled. However, it is not well understood how to harness the dynamics of free vibration for the robot locomotion, because of the complex dynamics originated in discrete events and energy dissipation during locomotion. From this perspective, this paper explores three minimalistic models of free vibration that can characterize the basic principle of robot locomotion. Since the robot mainly exhibits vertical hopping, three one-dimensional models are examined that contain different configurations of simple spring-damper-mass components. The self-stability of these models are also investigated in simulation. The real-world and simulation experiments show that one of the models best characterizes the robot hopping, through analyzing the basic kinematics and negative works in actuation. Based on this model, the control parameters are analyzed for the energy efficient hopping. © 2013 IEEE.