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.

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.

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.

Finding resonance: Adaptive frequency oscillators for dynamic legged locomotion

There is much to gain from providing walking machines with passive dynamics, e.g. by including compliant elements in the structure. These elements can offer interesting properties such as self-stabilization, energy efficiency and simplified control. However, there is still no general design strategy for such robots and their controllers. In particular, the calibration of control parameters is often complicated because of the highly nonlinear behavior of the interactions between passive components and the environment. In this article, we propose an approach in which the calibration of a key parameter of a walking controller, namely its intrinsic frequency, is done automatically. The approach uses adaptive frequency oscillators to automatically tune the intrinsic frequency of the oscillators to the resonant frequency of a compliant quadruped robot The tuning goes beyond simple synchronization and the learned frequency stays in the controller when the robot is put to halt. The controller is model free, robust and simple. Results are presented illustrating how the controller can robustly tune itself to the robot, as well as readapt when the mass of the robot is changed. We also provide an analysis of the convergence of the frequency adaptation for a linearized plant, and show how that analysis is useful for determining which type of sensory feedback must be used for stable convergence. This approach is expected to explain some aspects of developmental processes in biological and artificial adaptive systems that "develop" through the embodied system-environment interactions. © 2006 IEEE.

Morphological computation for adaptive behavior and cognition

Traditionally, in robotics, artificial intelligence and neuroscience, there has been a focus on the study of the control or the neural system itself. Recently there has been an increasing interest in the notion of embodiment not only in robotics and artificial intelligence, but also in the neurosciences, psychology and philosophy. In this paper, we introduce the notion of morphological computation, and demonstrate how it can be exploited on the one hand for designing intelligent, adaptive robotic systems, and on the other hand for understanding natural systems. While embodiment has often been used in its trivial meaning, i.e. "intelligence requires a body", the concept has deeper and more important implications, concerned with the relation between physical and information (neural, control) processes. Morphological computation is about connecting body, brain and environment. A number of case studies are presented to illustrate the concept. We conclude with some speculations about potential lessons for neuroscience and robotics. © 2006 Elsevier B.V. All rights reserved.

Self-stabilization and behavioral diversity of embodied adaptive locomotion

Locomotion is of fundamental importance in understanding adaptive behavior. In this paper we present two case studies of robot locomotion that demonstrate how higher level of behavioral diversity can be achieved while observing the principle of cheap design. More precisely, it is shown that, by exploiting the dynamics of the system-environment interaction, very simple controllers can be designed which is essential to achieve rapid locomotion. Special consideration must be given to the choice of body materials. We conclude with some speculation about the importance of locomotion for understanding cognition. © Springer-Verlag Berlin Heidelberg 2004.