Minimum maneuver time calculation using convex optimization

The problem of calculating the minimum lap or maneuver time of a nonlinear vehicle, which is linearized at each time step, is formulated as a convex optimization problem. The formulation provides an alternative to previously used quasi-steady-state analysis or nonlinear optimization. Key steps are: the use of model predictive control; expressing the minimum time problem as one of maximizing distance traveled along the track centerline; and linearizing the track and vehicle trajectories by expressing them as small displacements from a fixed reference. A consequence of linearizing the vehicle dynamics is that nonoptimal steering control action can be generated, but attention to the constraints and the cost function minimizes the effect. Optimal control actions and vehicle responses for a 90 deg bend are presented and compared to the nonconvex nonlinear programming solution. Copyright © 2013 by ASME.

Acoustic analogy in swirling mean flow applied to predict rotor trailing-edge noise

The present study aims at accounting for swirling mean flow effects on rotor trailing-edge noise. Indeed, the mean flow in between the rotor and the stator of the fan or of a compressor stage is highly swirling. The extension of Ffowcs-Williams & Hawkings' acoustic analogy in a medium at rest with moving surfaces and of Goldstein's acoustic analogy in a circular duct with uniform mean flow to a swirling mean flow in an annular duct is introduced. It is first applied to tonal noise. In most cases, the swirl modifies the pressure distribution downstream of the fan. In several configurations, when the swirl is rather close to a solid body swirl, it is often sufficient to apply a simple Doppler effect correction when predicting the duct modes in uniform mean flow in order to predict accurately the noise radiated with swirl. However, in other realistic configurations, the swirling mean-flow effect cannot be addressed using this simple Doppler effect correction. Second, a rotor trailing-edge noise model accounting for both the effects of the annular duct and the swirling mean flow is developed and applied to a realistic fan rotor with different swirling and sheared mean flows (and as a result different associated blade stagger angles). The benchmark cases are built from the Boeing 18-inch Fan Rig Broadband Noise Test. In all cases the swirling mean flow has an effect. In some cases the a simple Doppler effect may address it, but, in other realistic configurations our acoustic analogy with swirl is needed. © 2012 by the authors. Published by the American Institute of Aeronautics and Astronautics, Inc.

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.

The acoustic analogy in an annular duct with swirling mean flow

This paper is concerned with modelling the effects of swirling flow on turbomachinery noise. We develop an acoustic analogy to predict sound generation in a swirling and sheared base flow in an annular duct, including the presence of moving solid surfaces to account for blade rows. In so doing we have extended a number of classical earlier results, including Ffowcs Williams & Hawkings' equation in a medium at rest with moving surfaces, and Lilley's equation for a sheared but non-swirling jet. By rearranging the Navier-Stokes equations we find a single equation, in the form of a sixth-order differential operator acting on the fluctuating pressure field on the left-hand side and a series of volume and surface source terms on the right-hand side; the form of these source terms depends strongly on the presence of swirl and radial shear. The integral form of this equation is then derived, using the Green's function tailored to the base flow in the (rigid) duct. As is often the case in duct acoustics, it is then convenient to move into temporal, axial and azimuthal Fourier space, where the Green's function is computed numerically. This formulation can then be applied to a number of turbomachinery noise sources. For definiteness here we consider the noise produced downstream when a steady distortion flow is incident on the fan from upstream, and compare our results with those obtained using a simplistic but commonly used Doppler correction method. We show that in all but the simplest case the full inclusion of swirl within an acoustic analogy, as described in this paper, is required. © 2013 Cambridge University Press.

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals.

The electronic structure of vanadium sesquioxide V2O3 in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment.

Novel fluid grid and voidage calculation techniques for a discrete element model of a 3D cylindrical fluidized bed

A discrete element model (DEM) combined with computational fluid dynamics (CFD) was developed to model particle and fluid behaviour in 3D cylindrical fluidized beds. Novel techniques were developed to (1) keep fluid cells, defined in cylindrical coordinates, at a constant volume in order to ensure the conditions for validity of the volume-averaged fluid equations were satisfied and (2) smoothly and accurately measure voidage in arbitrarily shaped fluid cells. The new technique for calculating voidage was more stable than traditional techniques, also examined in the paper, whilst remaining computationally-effective. The model was validated by quantitative comparison with experimental results from the magnetic resonance imaging of a fluidised bed analysed to give time-averaged particle velocities. Comparisons were also made between theoretical determinations of slug rise velocity in a tall bed. It was concluded that the DEM-CFD model is able to investigate aspects of the underlying physics of fluidisation not readily investigated by experiment. © 2014 The Authors.

Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the correction of the lattice energies from the DFT calculation for 72 metal halides and hydrides. Through the AGANN correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. For comparison, the neural network approach reduces the mean value to 2.56%. And for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. The multiple linear regression method almost has no correction effect here.

Calculation of light delay for coupled microrings by FDTD technique and Pade approximation

The Pade approximation with Baker's algorithm is compared with the least-squares Prony method and the generalized pencil-of-functions (GPOF) method for calculating mode frequencies and mode Q factors for coupled optical microdisks by FDTD technique. Comparisons of intensity spectra and the corresponding mode frequencies and Q factors show that the Pade approximation can yield more stable results than the Prony and the GPOF methods, especially the intensity spectrum. The results of the Prony method and the GPOF method are greatly influenced by the selected number of resonant modes, which need to be optimized during the data processing, in addition to the length of the time response signal. Furthermore, the Pade approximation is applied to calculate light delay for embedded microring resonators from complex transmission spectra obtained by the Pade approximation from a FDTD output. The Prony and the GPOF methods cannot be applied to calculate the transmission spectra, because the transmission signal obtained by the FDTD simulation cannot be expressed as a sum of damped complex exponentials. (C) 2009 Optical Society of America

Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.

Calculation of propagation loss in photonic crystal waveguides by FDTD technique and Pade approximation

The propagation losses in single-line defect waveguides in a two-dimensional (2D) square-lattice photonic crystal (PC) consisted of infinite dielectric rods and a triangular-lattice photonic crystal slab with air holes are studied by finite-difference time-domain (FDTD) technique and a Pade approximation. The decaying constant beta of the fundamental guided mode is calculated from the mode frequency, the quality factor (Q-factor) and the group velocity v(g) as beta = omega/(2Qv(g)). In the 2D square-lattice photonic crystal waveguide (PCW), the decaying rate ranged from 10(3) to 10(-4) cm(-1) can be reliably obtained from 8 x 10(3)-item FDTD output with the FDTD computing time of 0.386 ps. And at most 1 ps is required for the mode with the Q-factor of 4 x 10(11) and the decaying rate of 10(-7) cm(-1). In the triangular-lattice photonic crystal slab, a 10(4)-item FDTD output is required to obtain a reliable spectrum with the Q-factor of 2.5 x 10(8) and the decaying rate of 0.05 cm(-1). (c) 2004 Elsevier B.V. All rights reserved.