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.

A comparative study of transistors based on wurtzite and zincblende InAs nanowires

We report a comparative study of the electronic properties of nominally identical nanowire field-effect transistor (NW-FET) devices produced using 50 nm diameter InAs nanowires that differ only in phase: ZB on the one hand, and WZ on the other. We find much higher current densities in the ZB NW-FETs, and on/off ratios of up to 100. © 2010 IEEE.

Low-order modelling of the response of ducted flames in annular geometries

The adoption of lean premixed prevaporised combustion systems can reduce NOx emissions from gas turbines, but unfortunately also increases their susceptibility to thermoacoustic instabilities. Initially, acoustic waves can produce heat release fluctuations by a variety of mechanisms, often by perturbing the equivalence ratio. If correctly phased, heat release fluctuations can subsequently generate more acoustic waves, which at high amplitude can result in significant structural damage to the combustor. The prediction of this phenomenon is of great industrial interest. In previous work, we have coupled a physics based, kinematic model of the flame with a network model to provide the planar acoustic response necessary to close the feedback loop and predict the onset and amplitude of thermoacoustic instabilities in a lab-scale, axisymmetric single burner combustor. The advantage of a time domain approach is that the modal interaction, the influence of harmonics, and flame saturation can be investigated. This paper extends this approach to more realistic, annular geometries, where both planar and circumferential modes must be considered. In lean premixed prevaporised combustors, fluctuations in equivalence ratio have been shown to be a dominant cause of unsteady combustion. These can occur, for example, due to velocity perturbations in the premix ducts, which can lead to equivalence ratio fluctuations at the fuel injectors, which are subsequently convected downstream to the flame surfaces. Here, they can perturb the heat release by locally altering the flame speed, enthalpy of combustion, and, indirectly, the flame surface area. In many gas turbine designs, particularly aeroengines, the geometries are composed of a ring of premix ducts linking a plenum and an annular combustor. The most unstable modes are often circumferential modes. The network model is used to characterise the flow response of the geometry to heat fluctuations at an appropriate location, such as the fuel injectors. The heat release at each flame holder is determined in the time domain using the kinematic flame model derived, as a function of the flow perturbations in the premix duct. This approach is demonstrated for an annular ring of burners on a in a simple geometry. The approach is then extended to an industrial type gas turbine combustor, and used to predict the limit cycle amplitudes. Copyright © 2012 by ASME.

The role of damping in steel pan manufacture

Results are presented of systematic studies of vibration damping in steel of a type, and processed by a route, rel-evant to Caribbean steel pans. Damping is likely to be a significant factor in the variation of sound quality be-tween different pans. The main stages in pan manufac-ture are simulated in a controlled manner using sheet steel, cold-rolled to a prescribed level of thickness reduc-tion then annealed at a chosen temperature in a laboratory furnace. Small test strips were cut from the resulting material, and tested in free-free beam bending to deduce the Young’s modulus and its associated loss factor. It is shown that the steel type, the degree of cold working and the annealing temperature all have a significant influence on damping. Furthermore, for each individual specimen damping is found to decrease with rising frequency, ap-proximately following a power law. Comparison with samples cut from a real pan show that there are further influences from the pan’s geometrical details.

DIRECT DETECTION OF PICOSECOND PULSES EMITTED BY AN INJECTION LASER WITH ACTIVE MODE LOCKING.

An Agat-SF linear-scan streak image-converter camera was used to record output pulses of 2. 7 psec duration generated by an injection laser with an external dispersive resonator operated in the active mode-locking regime. The duration of the pulses was determined by the reciprocal of the spectral width and the product of the duration and the spectral width was 0. 30.

GENERATION OF PICOSECOND PULSES IN AN INJECTION LASER WITH AN EXTERNAL SELECTIVE RESONATOR.

Pulses of 15 psec duration were generated by an injection laser with an external dispersive resonator operating in the active mode-locking regime. This regime was attained by subjecting the laser diode to a current of high frequency equal to the intermode interval in the external resonator. The duration of the pulses was determined by an autocorrelation method in which the second harmonic was generated in an LiIO//3 crystal.

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.

Experimental study of surface roughness noise

A turbulent boundary-layer flow over a rough wall generates a dipole sound field as the near-field hydrodynamic disturbances in the turbulent boundary-layer scatter into radiated sound at small surface irregularities. In this paper, phased microphone arrays are applied to the experimental study of surface roughness noise. The radiated sound from two rough plates and one smooth plate in an open jet is measured at three streamwise locations, and the beamforming source maps demonstrate the dipole directivity. Higher source strengths can be observed in the rough plates than the smooth plate, and the rough plates also enhance the trailing-edge noise. A prediction scheme in previous theoretical work is used to describe the strength of a distribution of incoherent dipoles over the rigid plate and to simulate the sound detected by the microphone array. Source maps of measurement and simulation exhibit encouraging similarities in both source pattern and source strength, which confirms the dipole nature and the predicted magnitude of roughness noise. The simulations underestimate the streamwise gradient of the source strengths and overestimate the source strengths at the highest frequency. © 2007 by Yu Liu and Ann P. Dowling.

Electronic comparison of InAs wurtzite and zincblende phases using nanowire transistors

We compare the electronic characteristics of nanowire field-effect transistors made using single pure wurtzite and pure zincblende InAs nanowires grown from identical catalyst particles. We compare the transfer characteristics and field-effect mobility versus temperature for these devices to better understand how differences in InAs phase govern the electronic properties of nanowire transistors. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Aeroacoustic source measurement methods for characterizing the sound generated by ducted flow devices with higher-order modes.

The International Organization for Standardization (ISO) method 5136 is widely used in industry and academia to determine the sound power radiated into a duct by fans and other flow devices. The method involves placing the device at the center of a long cylindrical duct with anechoic terminations at each end to eliminate reflections. A single off-axis microphone is used on the inlet and outlet sides that can theoretically capture the plane-wave mode amplitudes but this does not provide enough information to fully account for higher-order modes. In this study, the "two-port" source model is formulated to include higher-order modes and applied for the first three modes. This requires six independent surface pressure measurements on each side or "port." The resulting experimental set-up is much shorter than the ISO rig and does not require anechoic terminations. An array of six external loudspeaker sources is used to characterize the passive part of the two-port model and the set-up provides a framework to account for transmission of higher-order modes through a fan. The relative importance of the higher-order modes has been considered and their effect on inaccuracies when using the ISO method to find source sound power has been analyzed.

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.