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.

A self-adaptive genetic algorithm applied to multi-objective optimization of an airfoil

Genetic algorithms (GAs) have been used to tackle non-linear multi-objective optimization (MOO) problems successfully, but their success is governed by key parameters which have been shown to be sensitive to the nature of the particular problem, incorporating concerns such as the numbers of objectives and variables, and the size and topology of the search space, making it hard to determine the best settings in advance. This work describes a real-encoded multi-objective optimizing GA (MOGA) that uses self-adaptive mutation and crossover, and which is applied to optimization of an airfoil, for minimization of drag and maximization of lift coefficients. The MOGA is integrated with a Free-Form Deformation tool to manage the section geometry, and XFoil which evaluates each airfoil in terms of its aerodynamic efficiency. The performance is compared with those of the heuristic MOO algorithms, the Multi-Objective Tabu Search (MOTS) and NSGA-II, showing that this GA achieves better convergence.

Sensors based on SAW and FBAR technologies

Over the last few years a number of sensing platforms are being investigated for their use in drug development, microanalysis or medical diagnosis. Lab-on-a-chip (LOC) are devices integrating more than one laboratory functions on a single device chip of a very small size, and typically consist of two main components: microfluidic handling systems and sensors. The physical mechanisms that are generally used for microfluidics and sensors are different, hence making the integration of these components difficult and costly. In this work we present a lab-on-a-chip system based on surface acoustic waves (for fluid manipulation) and film bulk acoustic resonators (for sensing). Coupling surface acoustic waves into liquids induces acoustic streaming and motion of micro-droplets, whilst it is well-known that bulk acoustic waves can be used to fabricate microgravimetric sensors. Both technologies offer exceptional sensitivity and can be fabricated from piezoelectric thin films deposited on Si substrates, reducing the fabrication time/cost of the LOC devices. © 2013 SPIE.

Future, opportunities and challenges of inkjet technologies

Inkjet printing relies on the formation of small liquid droplets to deliver precise amounts of material to a substrate under digital control. Inkjet technology is becoming relatively mature and is of great industrial interest thanks to its flexibility for graphical printing and its potential use in less conventional applications such as additive manufacturing and the production of printed electronics and other functional devices. Its advantages over traditional methods of printing include the following: it produces little or no waste, it is versatile because several different methods exist, it is noncontact, and it does not require a master template so that printed patterns can be readily modified on demand. However, the technology is in need of further development to become mainstream in emerging applications such as additive manufacturing (3D printing). This review contains a description of conventional and less common inkjet methods and surveys the current applications of inkjet in industry. This is followed by specific examples of the barriers, limitations, and challenges faced by inkjet technology in both graphical printing and manufacturing. © 2013 by Begell House, Inc.

Adaptive holographic pumping of thin-film organic lasers

In this Letter, we use a reconfigurable hologram to dynamically control the position of incidence of the pump beam onto a liquid-crystal dye-based laser. The results show that there is an increase in the stability of the laser output with time and the average power when compared with the output of the same laser when it is optically excited using a static pump beam. This technique also provides additional functionality, such as wavelength tuning and spatial shaping of the pump beam, both of which are demonstrated here. © 2013 Optical Society of America.

A technology roadmap of assistive technologies for dementia care in Japan.

The number of elderly people in Japan is growing, which raises the issue of dementia, as the probability of becoming cognitively impaired increases with age. There is an increasing need for caregivers, who are well-trained, experienced and can pay special attention to the needs of people with dementia. Technology can play an important role in helping such people and their caregivers. A lack of mutual understanding between caregivers and researchers regarding the appropriate uses of assistive technologies is another problem. A vision of person-centred care based on the use of information and communication technology to maintain residents' autonomy and continuity in their lives is presented. Based on this vision, a roadmap and a list of challenges to realizing assistive technologies have been developed. The roadmap facilitates mutual understanding between caregivers and researchers, resulting in appropriate technologies to enhance the quality of life of people with dementia.

Adaptive enhancement of multimode fibre bandwidth by twin-spot offset launch

A binary grating on a Spatial Light Modulator generates twin antiphase spots with adjustable positions across the core of a multimode fibre allowing adaptive excitation of antisymmetric mode-groups for improving modal dispersion or modal multiplexing. © 2011 AOS.

Systems aspects of optical technologies for use in datacommunications

This paper reviews the development of system techniques using advanced modulation formats that have arisen in recent years for use in datacommunications. Simulations are provided to allow comparison of the emerging schemes. © OSA/OFC/NFOEC 2011.

Adaptive combustion instability control with saturation

The control of a class of combustion systems, suceptible to damage from self-excited combustion oscillations, is considered. An adaptive stable controller, called Self-Tuning Regulator (STR), has recently been developed, which meets the apparently contradictory challenge of relying as little as possible on a particular combustion model while providing some guarantee that the controller will cause no harm. The controller injects some fuel unsteadily into the burning region, thereby altering the heat release, in response to an input signal detecting the oscillation. This paper focuses on an extension of the STR design, when, due to stringent emission requirements and to the danger of flame extension, the amount of fuel used for control is limited in amplitude. A Lyapunov stability analysis is used to prove the stability of the modified STR when the saturation constraint is imposed. The practical implementation of the modified STR remains straightforward, and simulation results, based on the nonlinear premixed flame model developed by Dowling, show that in the presence of a saturation constraint, the self-excited oscillations are damped more rapidly with the modified STR than with the original STR. © 2001 by S. Evesque. Published by the American Institute of Aeronautics and Astronautics, Inc.

Air quality and climate impacts of alternative bus technologies in Greater London.

The environmental impact of diesel-fueled buses can potentially be reduced by the adoption of alternative propulsion technologies such as lean-burn compressed natural gas (LB-CNG) or hybrid electric buses (HEB), and emissions control strategies such as a continuously regenerating trap (CRT), exhaust gas recirculation (EGR), or selective catalytic reduction with trap (SCRT). This study assessed the environmental costs and benefits of these bus technologies in Greater London relative to the existing fleet and characterized emissions changes due to alternative technologies. We found a >30% increase in CO2 equivalent (CO2e) emissions for CNG buses, a <5% change for exhaust treatment scenarios, and a 13% (90% confidence interval 3.8-20.9%) reduction for HEB relative to baseline CO2e emissions. A multiscale regional chemistry-transport model quantified the impact of alternative bus technologies on air quality, which was then related to premature mortality risk. We found the largest decrease in population exposure (about 83%) to particulate matter (PM2.5) occurred with LB-CNG buses. Monetized environmental and investment costs relative to the baseline gave estimated net present cost of LB-CNG or HEB conversion to be $187 million ($73 million to $301 million) or $36 million ($-25 million to $102 million), respectively, while EGR or SCRT estimated net present costs were $19 million ($7 million to $32 million) or $15 million ($8 million to $23 million), respectively.