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.

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.

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.

Modeling sub-threshold current-voltage characteristics in thin film transistors

In this paper, we present a physically-based compact model for the sub-threshold behavior in a TFT with an amorphous semiconductor channel. Both drift and diffusion current components are considered and combined using an harmonic average. Here, the diffusion component describes the exponential current behavior due to interfacial deep states, while the drift component is associated with presence of localized deep states formed by dangling bonds broken from weak bonds in the bulk and follows a power law. The proposed model yields good agreement with measured results. © 2013 IEEE.

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.

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.

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.

Free space adaptive optical interconnect, using a ferroelectric liquid crystal SLM for beam steering

A free-space, board-to-board, adaptive optical interconnect demonstrator has been developed. Binary phase gratings displayed on a Ferroelectric Liquid Crystal Spatial Light Modulator are used to maintain data transfer at 1.25Gbps, given varying optical misalignment.© 2005 Optical Society of America.