Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

First-principles energetics of water clusters and ice: a many-body analysis.

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.

The Gaussian mixture MCMC particle algorithm for dynamic cluster tracking

We present a novel filtering algorithm for tracking multiple clusters of coordinated objects. Based on a Markov chain Monte Carlo (MCMC) mechanism, the new algorithm propagates a discrete approximation of the underlying filtering density. A dynamic Gaussian mixture model is utilized for representing the time-varying clustering structure. This involves point process formulations of typical behavioral moves such as birth and death of clusters as well as merging and splitting. For handling complex, possibly large scale scenarios, the sampling efficiency of the basic MCMC scheme is enhanced via the use of a Metropolis within Gibbs particle refinement step. As the proposed methodology essentially involves random set representations, a new type of estimator, termed the probability hypothesis density surface (PHDS), is derived for computing point estimates. It is further proved that this estimator is optimal in the sense of the mean relative entropy. Finally, the algorithm's performance is assessed and demonstrated in both synthetic and realistic tracking scenarios. © 2012 Elsevier Ltd. All rights reserved.

A novel MPT noise prediction methodology for highly-integrated propulsion systems with inlet flow distortion

Embedded propulsion systems, such as for example used in advanced hybrid-wing body aircraft, can potentially offer major fuel burn and noise reduction benefits but introduce challenges in the aerodynamic and acoustic integration of the high-bypass ratio fan system. A novel approach is proposed to quantify the effects of non-uniform flow on the generation and propagation of multiple pure tone noise (MPTs). The new method is validated on a conventional inlet geometry first. The ultimate goal is to conduct a parametric study of S-duct inlets in order to quantify the effects of inlet design parameters on the acoustic signature. The key challenge is that the mechanism underlying the distortion transfer, noise source generation and propagation through the non-uniform flow field are inherently coupled such that a simultaneous computation of the aerodynamics and acoustics is required. The technical approach is based on a body force description of the fan blade row that is able to capture the distortion transfer and the MPT noise generation mechanisms while greatly reducing computational cost. A single, 3-D full-wheel unsteady CFD simulation, in which the Euler equations are solved to second-order spatial and temporal accuracy, simultaneously computes the MPT noise generation and its propagation in distorted mean flow. Several numerical tools were developed to enable the implementation of this new approach. Parametric studies were conducted to determine appropriate grid and time step sizes for the propagation of acoustic waves. The Ffowcs-Williams and Hawkings integral method is used to propagate the noise to far field receivers. Non-reflecting boundary conditions are implemented through the use of acoustic buffer zones. The body force modeling approach is validated and proof-of-concept studies demonstrate the generation of disturbances at both blade-passing and shaft-order frequencies using the perturbed body force method. The full methodology is currently being validated using NASA's Source Diagnostic Test (SDT) fan and inlet geometry. Copyright © 2009 by Jeff Defoe, Alex Narkaj & Zoltan Spakovszky.

Exploring an effective model of new product development in medical devices: A knowledge cluster approach

This study proposes a new product development (NPD) model that aims to improve the effectiveness of innovative NPD in the medical devices. By adopting open innovation theory and applying an in-depth investigation methodology, this paper proposes a knowledge cluster that improves the integration of interdisciplinary human resources and enhances the acquirement of innovative technologies. A knowledge cluster approach helps gather, organise, synthesise, and accumulate knowledge in order to become the impetus for innovation. Although enterprises are no longer the principals of research and development, they should still be capable of integrating professional physicians, external groups, and individuals through the knowledge cluster platform. However, in order to support an effective NPD model, enterprises should provide adequate incentives and trust to external individuals or groups willing to contribute their expertise and knowledge to this knowledge cluster platform. Copyright © 2013 Inderscience Enterprises Ltd.

Influence of cluster-assembly parameters on the field emission properties of nanostructured carbon films

Supersonic cluster beam deposition has been used to produce films with different nanostructures by controlling the deposition parameters such as the film thickness, substrate temperature and cluster mass distribution. The field emission properties of cluster-assembled carbon films have been characterized and correlated to the evolution of the film nanostructure. Threshold fields ranging between 4 and 10 V/mum and saturation current densities as high as 0.7 mA have been measured for samples heated during deposition. A series of voltage ramps, i.e., a conditioning process, was found to initiate more stable and reproducible emission. It was found that the presence of graphitic particles (onions, nanotube embryos) in the films substantially enhances the field emission performance. Films patterned on a micrometer scale have been conditioned spot by spot by a ball-tip anode, showing that a relatively high emission site density can be achieved from the cluster-assembled material. (C) 2002 American Institute of Physics.

Optimization of dynamic properties and link performance for directly-modulated gain-coupled DFB lasers

This paper demonstrates the respective roles that combined gain- and index-coupling play in the dynamic properties and overall link performance of DFB lasers. It is shown that for datacommunication applications, modest gain-coupling enables optimum transmission at 10Gbit/s.

Enhanced 10-Gbit/s link performance for directly Modulated complex-coupled DFB lasers via resonance frequency, damping rate, and chirp

This paper demonstrates the respective roles that combined index- and gain-coupling play in the overall link performance of distributed feedback (DFB) lasers. Their impacts on both static and dynamic properties such as slope efficiency, resonance frequency, damping rate, and chirp are investigated. Simulation results are compared with experimental data with good agreement. Transmission-oriented optimization is then demonstrated based on a targeted specification. The design tradeoffs are revealed, and it is shown that a modest combination of index- and gain-coupling enables optimum transmission at 10 Gbit/s.

Design and coupled-effect simulations of CMOS micro gas-sensors built on SOI thin membranes

This paper describes coupled-effect simulations of smart micro gas-sensors based on standard BiCMOS technology. The smart sensor features very low power consumption, high sensitivity and potential low fabrication cost achieved through full CMOS integration. For the first time the micro heaters are made of active CMOS elements (i.e. MOSFET transistors) and embedded in a thin SOI membrane consisting of Si and SiO2 thin layers. Micro gas-sensors such as chemoresistive, microcalorimeteric and Pd/polymer gate FET sensors can be made using this technology. Full numerical analyses including 3D electro-thermo-mechanical simulations, in particular stress and deflection studies on the SOI membranes are presented. The transducer circuit design and the post-CMOS fabrication process, which includes single sided back-etching, are also reported.

Enhancing parametric sensitivity using mode localization in electrically coupled mems resonators

We use vibration localization as a sensitive means of detecting small perturbations in stiffness in a pair of weakly coupled micromechanical resonators. For the first time, the variation in the eigenstates is studied by electrostatically coupling nearly identical resonators to allow for stronger localization of vibrational energy due to perturbations in stiffness. Eigenstate variations that are orders of magnitude greater than corresponding shifts in resonant frequency for an induced stiffness perturbation are experimentally demonstrated. Such high, voltagetunable parametric sensitivities together with the added advantage of intrinsic common mode rejection pave the way to a new paradigm of mechanical sensing. ©2009 IEEE.

Fabrication of 25nm wide gold lines using nanometer scale lithography and ionized cluster beam deposition

It becomes increasingly difficult to make continuous metal lines with well defined thickness and edges by the lift-off technique as the line width is decreased. We describe in this paper a technique in which the combination of high resolution electron beam lithography and ionized cluster beam (ICB) deposition has enabled very high quality gold lines ({all equal to}25nm wide) to be obtained on thick single crystal silicon substrates. © 1990.

Controlling magnetic ordering in coupled nanomagnet arrays

We have fabricated using high-resolution electron beam lithography circular magnetic particles (nanomagnets) of diameter 60 nm and thickness 7 nm out of the common magnetic alloy supermalloy. The nanomagnets were arranged on rectangular lattices of different periods. A high-sensitivity magneto-optical method was used to measure the magnetic properties of each lattice. We show experimentally how the magnetic properties of a lattice of nanomagnets can be profoundly changed by the magnetostatic interactions between nanomagnets within the lattice. We find that simply reducing the lattice spacing in one direction from 180 nm down to 80 nm (leaving a gap of only 20 nm between edges) causes the lattice to change from a magnetically disordered state to an ordered state. The change in state is accompanied by a peak in the magnetic susceptibility. We show that this is analogous to the paramagnetic-ferromagnetic phase transition which occurs in conventional magnetic materials, although low-dimensionality and kinetic effects must also be considered.