Chemical accuracy from quantum Monte Carlo for the benzene dimer.

PubMed

Azadi, Sam; Cohen, R E

2015-09-14

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

NMR and NQR parameters of ethanol crystal

NASA Astrophysics Data System (ADS)

Milinković, M.; Bilalbegović, G.

2012-04-01

Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.

COMETBOARDS Can Optimize the Performance of a Wave-Rotor-Topped Gas Turbine Engine

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.

1997-01-01

A wave rotor, which acts as a high-technology topping spool in gas turbine engines, can increase the effective pressure ratio as well as the turbine inlet temperature in such engines. The wave rotor topping, in other words, may significantly enhance engine performance by increasing shaft horse power while reducing specific fuel consumption. This performance enhancement requires optimum selection of the wave rotor's adjustable parameters for speed, surge margin, and temperature constraints specified on different engine components. To examine the benefit of the wave rotor concept in engine design, researchers soft coupled NASA Lewis Research Center's multidisciplinary optimization tool COMETBOARDS and the NASA Engine Performance Program (NEPP) analyzer. The COMETBOARDS-NEPP combined design tool has been successfully used to optimize wave-rotor-topped engines. For illustration, the design of a subsonic gas turbine wave-rotor-enhanced engine with four ports for 47 mission points (which are specified by Mach number, altitude, and power-setting combinations) is considered. The engine performance analysis, constraints, and objective formulations were carried out through NEPP, and COMETBOARDS was used for the design optimization. So that the benefits that accrue from wave rotor enhancement could be examined, most baseline variables and constraints were declared to be passive, whereas important parameters directly associated with the wave rotor were considered to be active for the design optimization. The engine thrust was considered as the merit function. The wave rotor engine design, which became a sequence of 47 optimization subproblems, was solved successfully by using a cascade strategy available in COMETBOARDS. The graph depicts the optimum COMETBOARDS solutions for the 47 mission points, which were normalized with respect to standard results. As shown, the combined tool produced higher thrust for all mission points than did the other solution, with maximum benefits around mission points 11, 25, and 31. Such improvements can become critical, especially when engines are sized for these specific mission points.

Tables Of Gaussian-Type Orbital Basis Functions

NASA Technical Reports Server (NTRS)

Partridge, Harry

1992-01-01

NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.

Research on theoretical optimization and experimental verification of minimum resistance hull form based on Rankine source method

NASA Astrophysics Data System (ADS)

Zhang, Bao-Ji; Zhang, Zhu-Xin

2015-09-01

To obtain low resistance and high efficiency energy-saving ship, minimum total resistance hull form design method is studied based on potential flow theory of wave-making resistance and considering the effects of tail viscous separation. With the sum of wave resistance and viscous resistance as objective functions and the parameters of B-Spline function as design variables, mathematical models are built using Nonlinear Programming Method (NLP) ensuring the basic limit of displacement and considering rear viscous separation. We develop ship lines optimization procedures with intellectual property rights. Series60 is used as parent ship in optimization design to obtain improved ship (Series60-1) theoretically. Then drag tests for the improved ship (Series60-1) is made to get the actual minimum total resistance hull form.

An Early Quantum Computing Proposal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Stephen Russell; Alexander, Francis Joseph; Barros, Kipton Marcos

The D-Wave 2X is the third generation of quantum processing created by D-Wave. NASA (with Google and USRA) and Lockheed Martin (with USC), both own D-Wave systems. Los Alamos National Laboratory (LANL) purchased a D-Wave 2X in November 2015. The D-Wave 2X processor contains (nominally) 1152 quantum bits (or qubits) and is designed to specifically perform quantum annealing, which is a well-known method for finding a global minimum of an optimization problem. This methodology is based on direct execution of a quantum evolution in experimental quantum hardware. While this can be a powerful method for solving particular kinds of problems,more » it also means that the D-Wave 2X processor is not a general computing processor and cannot be programmed to perform a wide variety of tasks. It is a highly specialized processor, well beyond what NNSA currently thinks of as an “advanced architecture.”A D-Wave is best described as a quantum optimizer. That is, it uses quantum superposition to find the lowest energy state of a system by repeated doses of power and settling stages. The D-Wave produces multiple solutions to any suitably formulated problem, one of which is the lowest energy state solution (global minimum). Mapping problems onto the D-Wave requires defining an objective function to be minimized and then encoding that function in the Hamiltonian of the D-Wave system. The quantum annealing method is then used to find the lowest energy configuration of the Hamiltonian using the current D-Wave Two, two-level, quantum processor. This is not always an easy thing to do, and the D-Wave Two has significant limitations that restrict problem sizes that can be run and algorithmic choices that can be made. Furthermore, as more people are exploring this technology, it has become clear that it is very difficult to come up with general approaches to optimization that can both utilize the D-Wave and that can do better than highly developed algorithms on conventional computers for specific applications. These are all fundamental challenges that must be overcome for the D-Wave, or similar, quantum computing technology to be broadly applicable.« less

Variational stereo imaging of oceanic waves with statistical constraints.

PubMed

Gallego, Guillermo; Yezzi, Anthony; Fedele, Francesco; Benetazzo, Alvise

2013-11-01

An image processing observational technique for the stereoscopic reconstruction of the waveform of oceanic sea states is developed. The technique incorporates the enforcement of any given statistical wave law modeling the quasi-Gaussianity of oceanic waves observed in nature. The problem is posed in a variational optimization framework, where the desired waveform is obtained as the minimizer of a cost functional that combines image observations, smoothness priors and a weak statistical constraint. The minimizer is obtained by combining gradient descent and multigrid methods on the necessary optimality equations of the cost functional. Robust photometric error criteria and a spatial intensity compensation model are also developed to improve the performance of the presented image matching strategy. The weak statistical constraint is thoroughly evaluated in combination with other elements presented to reconstruct and enforce constraints on experimental stereo data, demonstrating the improvement in the estimation of the observed ocean surface.

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

NASA Technical Reports Server (NTRS)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Modulation transfer function of a fish-eye lens based on the sixth-order wave aberration theory.

PubMed

Jia, Han; Lu, Lijun; Cao, Yiqing

2018-01-10

A calculation program of the modulation transfer function (MTF) of a fish-eye lens is developed with the autocorrelation method, in which the sixth-order wave aberration theory of ultra-wide-angle optical systems is used to simulate the wave aberration distribution at the exit pupil of the optical systems. The autocorrelation integral is processed with the Gauss-Legendre integral, and the magnification chromatic aberration is discussed to calculate polychromatic MTF. The MTF calculation results of a given example are then compared with those previously obtained based on the fourth-order wave aberration theory of plane-symmetrical optical systems and with those from the Zemax program. The study shows that MTF based on the sixth-order wave aberration theory has satisfactory calculation accuracy even for a fish-eye lens with a large acceptance aperture. And the impacts of different types of aberrations on the MTF of a fish-eye lens are analyzed. Finally, we apply the self-adaptive and normalized real-coded genetic algorithm and the MTF developed in the paper to optimize the Nikon F/2.8 fish-eye lens; consequently, the optimized system shows better MTF performances than those of the original design.

Multi-hump potentials for efficient wave absorption in the numerical solution of the time-dependent Schrödinger equation

NASA Astrophysics Data System (ADS)

Silaev, A. A.; Romanov, A. A.; Vvedenskii, N. V.

2018-03-01

In the numerical solution of the time-dependent Schrödinger equation by grid methods, an important problem is the reflection and wrap-around of the wave packets at the grid boundaries. Non-optimal absorption of the wave function leads to possible large artifacts in the results of numerical simulations. We propose a new method for the construction of the complex absorbing potentials for wave suppression at the grid boundaries. The method is based on the use of the multi-hump imaginary potential which contains a sequence of smooth and symmetric humps whose widths and amplitudes are optimized for wave absorption in different spectral intervals. We show that this can ensure a high efficiency of absorption in a wide range of de Broglie wavelengths, which includes wavelengths comparable to the width of the absorbing layer. Therefore, this method can be used for high-precision simulations of various phenomena where strong spreading of the wave function takes place, including the phenomena accompanying the interaction of strong fields with atoms and molecules. The efficiency of the proposed method is demonstrated in the calculation of the spectrum of high-order harmonics generated during the interaction of hydrogen atoms with an intense infrared laser pulse.

The New Year Wave: Generation, Propagation, Kinematics and Dynamics - Registered in a Seakeeping Basin

NASA Astrophysics Data System (ADS)

Clauss, Günther; Klein, Marco

2010-05-01

In the past years the existence of freak waves has been affirmed by observations, registrations, and severe accidents. One of the famous real world registrations is the so called 'New Year wave,' recorded in the North Sea at the Draupner jacket platform on January 1st, 1995. Since there is only a single point registration available, it is not possible to draw conclusions on the spatial development in front of and behind the point of registration, which is indispensable for a complete understanding of this phenomenon. This paper presents the temporal and spatial development of the New Year Wave generated in a model basin. To simulate the recorded New Year wave in the wave tank, an optimization approach for the experimental generation of wave sequences with predefined characteristics is used. The method is applied to generate scenarios with a single high wave superimposed to irregular seas. During the experimental optimization special emphasis is laid on the exact reproduction of the wave height, crest height, wave period, as well as the vertical and horizontal asymmetries of the New Year Wave. The fully automated optimization process is carried out in a small wave tank. At the beginning of the optimization process, the scaled real-sea measured sea state is transformed back to the position of the piston type wave generator by means of linear wave theory and by multiplication with the electrical and hydrodynamic transfer functions in the frequency domain. As a result a preliminary control signal for the wave generator is obtained. Due to nonlinear effects in the wave tank, the registration of the freak wave at the target position generated by this preliminary control signal deviates from the predefined target parameters. To improve the target wave in the tank only a short section of the control signal in time domain has to be adapted. For these temporally limited local changes in the control signal, the discrete wavelet transformation is introduced into the optimization process which samples the signal into several decomposition levels where each resulting coefficient describes the control signal in a specific time range and frequency bandwidth. To improve the control signal, the experimental optimization routine iterates until the target parameters are satisfied by applying the subplex optimization method. The resulting control signal in the small wave tank is then transferred to a large wave tank considering the electrical and hydrodynamic RAOs of the respective wave generator. The extreme sea state with the embedded New Year Wave obtained with this method is measured at different locations in the tank, in a range from 2163 m (full scale) ahead of to 1470 m behind the target position-520 registrations altogether. The focus lies on the detailed description of a possible evolution of the New Year Wave over a large area and time interval. The analysis of the registrations reveals freak waves occurring at three different positions in the wave tank and the observed freak waves are developing from a wave group of three waves, which travels with constant speed along the wave tank up to the target position. The group velocity, wave propagation, and the energy flux of this wave group are analyzed within this paper.

Quantum-enhanced reinforcement learning for finite-episode games with discrete state spaces

NASA Astrophysics Data System (ADS)

Neukart, Florian; Von Dollen, David; Seidel, Christian; Compostella, Gabriele

2017-12-01

Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems, have been subject to multiple analyses in research, with the aim of characterizing the technology's usefulness for optimization and sampling tasks. Here, we present a way to partially embed both Monte Carlo policy iteration for finding an optimal policy on random observations, as well as how to embed n sub-optimal state-value functions for approximating an improved state-value function given a policy for finite horizon games with discrete state spaces on a D-Wave 2000Q quantum processing unit (QPU). We explain how both problems can be expressed as a quadratic unconstrained binary optimization (QUBO) problem, and show that quantum-enhanced Monte Carlo policy evaluation allows for finding equivalent or better state-value functions for a given policy with the same number episodes compared to a purely classical Monte Carlo algorithm. Additionally, we describe a quantum-classical policy learning algorithm. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical policy evaluation algorithm.

Accurate B-spline-based 3-D interpolation scheme for digital volume correlation

NASA Astrophysics Data System (ADS)

Ren, Maodong; Liang, Jin; Wei, Bin

2016-12-01

An accurate and efficient 3-D interpolation scheme, based on sampling theorem and Fourier transform technique, is proposed to reduce the sub-voxel matching error caused by intensity interpolation bias in digital volume correlation. First, the influence factors of the interpolation bias are investigated theoretically using the transfer function of an interpolation filter (henceforth filter) in the Fourier domain. A law that the positional error of a filter can be expressed as a function of fractional position and wave number is found. Then, considering the above factors, an optimized B-spline-based recursive filter, combining B-spline transforms and least squares optimization method, is designed to virtually eliminate the interpolation bias in the process of sub-voxel matching. Besides, given each volumetric image containing different wave number ranges, a Gaussian weighting function is constructed to emphasize or suppress certain of wave number ranges based on the Fourier spectrum analysis. Finally, a novel software is developed and series of validation experiments were carried out to verify the proposed scheme. Experimental results show that the proposed scheme can reduce the interpolation bias to an acceptable level.

Theory of inhomogeneous quantum systems. III. Variational wave functions for Fermi fluids

NASA Astrophysics Data System (ADS)

Krotscheck, E.

1985-04-01

We develop a general variational theory for inhomogeneous Fermi systems such as the electron gas in a metal surface, the surface of liquid 3He, or simple models of heavy nuclei. The ground-state wave function is expressed in terms of two-body correlations, a one-body attenuation factor, and a model-system Slater determinant. Massive partial summations of cluster expansions are performed by means of Born-Green-Yvon and hypernetted-chain techniques. An optimal single-particle basis is generated by a generalized Hartree-Fock equation in which the two-body correlations screen the bare interparticle interaction. The optimization of the pair correlations leads to a state-averaged random-phase-approximation equation and a strictly microscopic determination of the particle-hole interaction.

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.

PubMed

Čársky, Petr; Čurík, Roman; Varga, Štefan

2012-03-21

The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k(1)(1)k(2)(1)|g(1)(2)g(2)(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accuracy of these integrals that is needed in wave-function MO and density functional theory-type calculations using mixed Gaussian and plane-wave basis sets. The crucial issues for achieving such a high accuracy are application of constraints for conservation of the number electrons and components of the dipole moment, optimization of the auxiliary basis set, and elimination of round-off errors in the matrix inversion. © 2012 American Institute of Physics

Detection of Fiber Layer-Up Lamination Order of CFRP Composite Using Thermal-Wave Radar Imaging

NASA Astrophysics Data System (ADS)

Wang, Fei; Liu, Junyan; Liu, Yang; Wang, Yang; Gong, Jinlong

2016-09-01

In this paper, thermal-wave radar imaging (TWRI) is used as a nondestructive inspection method to evaluate carbon-fiber-reinforced-polymer (CFRP) composite. An inverse methodology that combines TWRI with numerical optimization technique is proposed to determine the fiber layer-up lamination sequences of anisotropic CFRP composite. A 7-layer CFRP laminate [0°/45°/90°/0°]_{{s}} is heated by a chirp-modulated Gaussian laser beam, and then finite element method (FEM) is employed to calculate the temperature field of CFRP laminates. The phase based on lock-in correlation between reference chirp signal and the thermal-wave signal is performed to obtain the phase image of TWRI, and the least square method is applied to reconstruct the cost function that minimizes the square of the difference between the phase of TWRI inspection and numerical calculation. A hybrid algorithm that combines the simulation annealing with Nelder-Mead simplex research method is employed to solve the reconstructed cost function and find the global optimal solution of the layer-up sequences of CFRP composite. The result shows the feasibility of estimating the fiber layer-up lamination sequences of CFRP composite with optimal discrete and constraint conditions.

Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

NASA Technical Reports Server (NTRS)

King, H. F.; Komornicki, A.

1986-01-01

Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.

Development of optimal models of porous media by combining static and dynamic data: the permeability and porosity distributions.

PubMed

Hamzehpour, Hossein; Rasaei, M Reza; Sahimi, Muhammad

2007-05-01

We describe a method for the development of the optimal spatial distributions of the porosity phi and permeability k of a large-scale porous medium. The optimal distributions are constrained by static and dynamic data. The static data that we utilize are limited data for phi and k, which the method honors in the optimal model and utilizes their correlation functions in the optimization process. The dynamic data include the first-arrival (FA) times, at a number of receivers, of seismic waves that have propagated in the porous medium, and the time-dependent production rates of a fluid that flows in the medium. The method combines the simulated-annealing method with a simulator that solves numerically the three-dimensional (3D) acoustic wave equation and computes the FA times, and a second simulator that solves the 3D governing equation for the fluid's pressure as a function of time. To our knowledge, this is the first time that an optimization method has been developed to determine simultaneously the global minima of two distinct total energy functions. As a stringent test of the method's accuracy, we solve for flow of two immiscible fluids in the same porous medium, without using any data for the two-phase flow problem in the optimization process. We show that the optimal model, in addition to honoring the data, also yields accurate spatial distributions of phi and k, as well as providing accurate quantitative predictions for the single- and two-phase flow problems. The efficiency of the computations is discussed in detail.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom, Nathan; Yu, Yi-Hsiang; Wright, Alan

The focus of this paper is to balance power absorption against structural loading for a novel fixed-bottom oscillating surge wave energy converter in both regular and irregular wave environments. The power-to-load ratio will be evaluated using pseudospectral control (PSC) to determine the optimum power-takeoff (PTO) torque based on a multiterm objective function. This paper extends the pseudospectral optimal control problem to not just maximize the time-averaged absorbed power but also include measures for the surge-foundation force and PTO torque in the optimization. The objective function may now potentially include three competing terms that the optimizer must balance. Separate weighting factorsmore » are attached to the surge-foundation force and PTO control torque that can be used to tune the optimizer performance to emphasize either power absorption or load shedding. To correct the pitch equation of motion, derived from linear hydrodynamic theory, a quadratic-viscous-drag torque has been included in the system dynamics; however, to continue the use of quadratic programming solvers, an iteratively obtained linearized drag coefficient was utilized that provided good accuracy in the predicted pitch motion. Furthermore, the analysis considers the use of a nonideal PTO unit to more accurately evaluate controller performance. The PTO efficiency is not directly included in the objective function but rather the weighting factors are utilized to limit the PTO torque amplitudes, thereby reducing the losses resulting from the bidirectional energy flow through a nonideal PTO. Results from PSC show that shedding a portion of the available wave energy can lead to greater reductions in structural loads, peak-to-average power ratio, and reactive power requirement.« less

Design of minimum multiplier fractional order differentiator based on lattice wave digital filter.

PubMed

Barsainya, Richa; Rawat, Tarun Kumar; Kumar, Manjeet

2017-01-01

In this paper, a novel design of fractional order differentiator (FOD) based on lattice wave digital filter (LWDF) is proposed which requires minimum number of multiplier for its structural realization. Firstly, the FOD design problem is formulated as an optimization problem using the transfer function of lattice wave digital filter. Then, three optimization algorithms, namely, genetic algorithm (GA), particle swarm optimization (PSO) and cuckoo search algorithm (CSA) are applied to determine the optimal LWDF coefficients. The realization of FOD using LWD structure increases the design accuracy, as only N number of coefficients are to be optimized for Nth order FOD. Finally, two design examples of 3rd and 5th order lattice wave digital fractional order differentiator (LWDFOD) are demonstrated to justify the design accuracy. The performance analysis of the proposed design is carried out based on magnitude response, absolute magnitude error (dB), root mean square (RMS) magnitude error, arithmetic complexity, convergence profile and computation time. Simulation results are attained to show the comparison of the proposed LWDFOD with the published works and it is observed that an improvement of 29% is obtained in the proposed design. The proposed LWDFOD approximates the ideal FOD and surpasses the existing ones reasonably well in mid and high frequency range, thereby making the proposed LWDFOD a promising technique for the design of digital FODs. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

General method of solving the Schroedinger equation of atoms and molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakatsuji, Hiroshi

2005-12-15

We propose a general method of solving the Schroedinger equation of atoms and molecules. We first construct the wave function having the exact structure, using the ICI (iterative configuration or complement interaction) method and then optimize the variables involved by the variational principle. Based on the scaled Schroedinger equation and related principles, we can avoid the singularity problem of atoms and molecules and formulate a general method of calculating the exact wave functions in an analytical expansion form. We choose initial function {psi}{sub 0} and scaling g function, and then the ICI method automatically generates the wave function that hasmore » the exact structure by using the Hamiltonian of the system. The Hamiltonian contains all the information of the system. The free ICI method provides a flexible and variationally favorable procedure of constructing the exact wave function. We explain the computational procedure of the analytical ICI method routinely performed in our laboratory. Simple examples are given using hydrogen atom for the nuclear singularity case, the Hooke's atom for the electron singularity case, and the helium atom for both cases.« less

Polarization control in flexible interference lithography for nano-patterning of different photonic structures with optimized contrast.

PubMed

He, Jianfang; Fang, Xiaohui; Lin, Yuanhai; Zhang, Xinping

2015-05-04

Half-wave plates were introduced into an interference-lithography scheme consisting of three fibers that were arranged into a rectangular triangle. Such a flexible and compact geometry allows convenient tuning of the polarizations of both the UV laser source and each branch arm. This not only enables optimization of the contrast of the produced photonic structures with expected square lattices, but also multiplies the nano-patterning functions of a fixed design of fiber-based interference lithography. The patterns of the photonic structures can be thus tuned simply by rotating a half-wave plate.

Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Dupuy, Nicolas; Casula, Michele

2018-04-01

By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes' ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.

Extracting a shape function for a signal with intra-wave frequency modulation.

PubMed

Hou, Thomas Y; Shi, Zuoqiang

2016-04-13

In this paper, we develop an effective and robust adaptive time-frequency analysis method for signals with intra-wave frequency modulation. To handle this kind of signals effectively, we generalize our data-driven time-frequency analysis by using a shape function to describe the intra-wave frequency modulation. The idea of using a shape function in time-frequency analysis was first proposed by Wu (Wu 2013 Appl. Comput. Harmon. Anal. 35, 181-199. (doi:10.1016/j.acha.2012.08.008)). A shape function could be any smooth 2π-periodic function. Based on this model, we propose to solve an optimization problem to extract the shape function. By exploring the fact that the shape function is a periodic function with respect to its phase function, we can identify certain low-rank structure of the signal. This low-rank structure enables us to extract the shape function from the signal. Once the shape function is obtained, the instantaneous frequency with intra-wave modulation can be recovered from the shape function. We demonstrate the robustness and efficiency of our method by applying it to several synthetic and real signals. One important observation is that this approach is very stable to noise perturbation. By using the shape function approach, we can capture the intra-wave frequency modulation very well even for noise-polluted signals. In comparison, existing methods such as empirical mode decomposition/ensemble empirical mode decomposition seem to have difficulty in capturing the intra-wave modulation when the signal is polluted by noise. © 2016 The Author(s).

Mode selective generation of guided waves by systematic optimization of the interfacial shear stress profile

NASA Astrophysics Data System (ADS)

Yazdanpanah Moghadam, Peyman; Quaegebeur, Nicolas; Masson, Patrice

2015-01-01

Piezoelectric transducers are commonly used in structural health monitoring systems to generate and measure ultrasonic guided waves (GWs) by applying interfacial shear and normal stresses to the host structure. In most cases, in order to perform damage detection, advanced signal processing techniques are required, since a minimum of two dispersive modes are propagating in the host structure. In this paper, a systematic approach for mode selection is proposed by optimizing the interfacial shear stress profile applied to the host structure, representing the first step of a global optimization of selective mode actuator design. This approach has the potential of reducing the complexity of signal processing tools as the number of propagating modes could be reduced. Using the superposition principle, an analytical method is first developed for GWs excitation by a finite number of uniform segments, each contributing with a given elementary shear stress profile. Based on this, cost functions are defined in order to minimize the undesired modes and amplify the selected mode and the optimization problem is solved with a parallel genetic algorithm optimization framework. Advantages of this method over more conventional transducers tuning approaches are that (1) the shear stress can be explicitly optimized to both excite one mode and suppress other undesired modes, (2) the size of the excitation area is not constrained and mode-selective excitation is still possible even if excitation width is smaller than all excited wavelengths, and (3) the selectivity is increased and the bandwidth extended. The complexity of the optimal shear stress profile obtained is shown considering two cost functions with various optimal excitation widths and number of segments. Results illustrate that the desired mode (A0 or S0) can be excited dominantly over other modes up to a wave power ratio of 1010 using an optimal shear stress profile.

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

PubMed

Poelmans, Ward; Van Raemdonck, Mario; Verstichel, Brecht; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Alcoba, Diego R; Bultinck, Patrick; Van Neck, Dimitri

2015-09-08

We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set of necessary constraints that the two-particle density matrix must be derivable from a doubly occupied many-electron wave function, i.e., a singlet wave function for which the Slater determinant decomposition only contains determinants in which spatial orbitals are doubly occupied. We rederive the two-index N-representability conditions first found by Weinhold and Wilson and apply them to various benchmark systems (linear hydrogen chains, He, N2, and CN(-)). This work is motivated by the fact that a doubly occupied many-electron wave function captures in many cases the bulk of the static correlation. Compared to the general case, the structure of doubly occupied two-particle density matrices causes the associate semidefinite program to have a very favorable scaling as L(3), where L is the number of spatial orbitals. Since the doubly occupied Hilbert space depends on the choice of the orbitals, variational calculation steps of the two-particle density matrix are interspersed with orbital-optimization steps (based on Jacobi rotations in the space of the spatial orbitals). We also point to the importance of symmetry breaking of the orbitals when performing calculations in a doubly occupied framework.

Propagation of ultrasonic Love waves in nonhomogeneous elastic functionally graded materials.

PubMed

Kiełczyński, P; Szalewski, M; Balcerzak, A; Wieja, K

2016-02-01

This paper presents a theoretical study of the propagation behavior of ultrasonic Love waves in nonhomogeneous functionally graded elastic materials, which is a vital problem in the mechanics of solids. The elastic properties (shear modulus) of a semi-infinite elastic half-space vary monotonically with the depth (distance from the surface of the material). The Direct Sturm-Liouville Problem that describes the propagation of Love waves in nonhomogeneous elastic functionally graded materials is formulated and solved by using two methods: i.e., (1) Finite Difference Method, and (2) Haskell-Thompson Transfer Matrix Method. The dispersion curves of phase and group velocity of surface Love waves in inhomogeneous elastic graded materials are evaluated. The integral formula for the group velocity of Love waves in nonhomogeneous elastic graded materials has been established. The effect of elastic non-homogeneities on the dispersion curves of Love waves is discussed. Two Love wave waveguide structures are analyzed: (1) a nonhomogeneous elastic surface layer deposited on a homogeneous elastic substrate, and (2) a semi-infinite nonhomogeneous elastic half-space. Obtained in this work, the phase and group velocity dispersion curves of Love waves propagating in the considered nonhomogeneous elastic waveguides have not previously been reported in the scientific literature. The results of this paper may give a deeper insight into the nature of Love waves propagation in elastic nonhomogeneous functionally graded materials, and can provide theoretical guidance for the design and optimization of Love wave based devices. Copyright © 2015 Elsevier B.V. All rights reserved.

Optimally Stopped Optimization

NASA Astrophysics Data System (ADS)

Vinci, Walter; Lidar, Daniel

We combine the fields of heuristic optimization and optimal stopping. We propose a strategy for benchmarking randomized optimization algorithms that minimizes the expected total cost for obtaining a good solution with an optimal number of calls to the solver. To do so, rather than letting the objective function alone define a cost to be minimized, we introduce a further cost-per-call of the algorithm. We show that this problem can be formulated using optimal stopping theory. The expected cost is a flexible figure of merit for benchmarking probabilistic solvers that can be computed when the optimal solution is not known, and that avoids the biases and arbitrariness that affect other measures. The optimal stopping formulation of benchmarking directly leads to a real-time, optimal-utilization strategy for probabilistic optimizers with practical impact. We apply our formulation to benchmark the performance of a D-Wave 2X quantum annealer and the HFS solver, a specialized classical heuristic algorithm designed for low tree-width graphs. On a set of frustrated-loop instances with planted solutions defined on up to N = 1098 variables, the D-Wave device is between one to two orders of magnitude faster than the HFS solver.

A staggered-grid convolutional differentiator for elastic wave modelling

NASA Astrophysics Data System (ADS)

Sun, Weijia; Zhou, Binzhong; Fu, Li-Yun

2015-11-01

The computation of derivatives in governing partial differential equations is one of the most investigated subjects in the numerical simulation of physical wave propagation. An analytical staggered-grid convolutional differentiator (CD) for first-order velocity-stress elastic wave equations is derived in this paper by inverse Fourier transformation of the band-limited spectrum of a first derivative operator. A taper window function is used to truncate the infinite staggered-grid CD stencil. The truncated CD operator is almost as accurate as the analytical solution, and as efficient as the finite-difference (FD) method. The selection of window functions will influence the accuracy of the CD operator in wave simulation. We search for the optimal Gaussian windows for different order CDs by minimizing the spectral error of the derivative and comparing the windows with the normal Hanning window function for tapering the CD operators. It is found that the optimal Gaussian window appears to be similar to the Hanning window function for tapering the same CD operator. We investigate the accuracy of the windowed CD operator and the staggered-grid FD method with different orders. Compared to the conventional staggered-grid FD method, a short staggered-grid CD operator achieves an accuracy equivalent to that of a long FD operator, with lower computational costs. For example, an 8th order staggered-grid CD operator can achieve the same accuracy of a 16th order staggered-grid FD algorithm but with half of the computational resources and time required. Numerical examples from a homogeneous model and a crustal waveguide model are used to illustrate the superiority of the CD operators over the conventional staggered-grid FD operators for the simulation of wave propagations.

Dynamics of Nearshore Sand Bars and Infra-gravity Waves: The Optimal Theory Point of View

NASA Astrophysics Data System (ADS)

Bouchette, F.; Mohammadi, B.

2016-12-01

It is well known that the dynamics of near-shore sand bars are partly controlled by the features (location of nodes, amplitude, length, period) of the so-called infra-gravity waves. Reciprocally, changes in the location, size and shape of near-shore sand bars can control wave/wave interactions which in their turn alter the infra-gravity content of the near-shore wave energy spectrum. The coupling infra-gravity / near-shore bar is thus definitely two ways. Regarding numerical modelling, several approaches have already been considered to analyze such coupled dynamics. Most of them are based on the following strategy: 1) define an energy spectrum including infra-gravity, 2) tentatively compute the radiation stresses driven by this energy spectrum, 3) compute sediment transport and changes in the seabottom elevation including sand bars, 4) loop on the computation of infra-gravity taking into account the morphological changes. In this work, we consider an alternative approach named Nearshore Optimal Theory, which is a kind of breakdown point of view for the modeling of near-shore hydro-morphodynamics and wave/ wave/ seabottom interactions. Optimal theory applied to near-shore hydro-morphodynamics arose with the design of solid coastal defense structures by shape optimization methods, and is being now extended in order to model dynamics of any near-shore system combining waves and sand. The basics are the following: the near-shore system state is through a functional J representative of the energy of the system in some way. This J is computed from a model embedding the physics to be studied only (here hydrodynamics forced by simple infra-gravity). Then the paradigm is to say that the system will evolve so that the energy J tends to minimize. No really matter the complexity of wave propagation nor wave/bottom interactions. As soon as J embeds the physics to be explored, the method does not require a comprehensive modeling. Near-shore Optimal Theory has already given promising results for the generation of near-shore sand bar from scratch and their growth when forced by fair-weather waves. Here, we use it to explore the coupling between a very simple infra-gravity content and the nucleation of near-shore sand-bars. It is shown that even a very poor infra-gravity content strongly improves the generation of sand bars.

Quantification of changes in skin hydration and sebum after tape stripping using infrared spectroscopy

NASA Astrophysics Data System (ADS)

Ezerskaia, A.; Pereira, S. F.; Urbach, H. P.; Varghese, B.

2017-02-01

Skin barrier function relies on well balanced water and lipid system of stratum corneum. Optimal hydration and oiliness levels are indicators of skin health and integrity. We demonstrate an accurate and sensitive depth profiling of stratum corneum sebum and hydration levels using short wave infrared spectroscopy in the spectral range around 1720 nm. We demonstrate that short wave infrared spectroscopic technique combined with tape stripping can provide morequantitative and more reliable skin barrier function information in the low hydration regime, compared to conventional biophysical methods.

Optimal determination of the elastic constants of composite materials from ultrasonic wave-speed measurements

NASA Astrophysics Data System (ADS)

Castagnède, Bernard; Jenkins, James T.; Sachse, Wolfgang; Baste, Stéphane

1990-03-01

A method is described to optimally determine the elastic constants of anisotropic solids from wave-speeds measurements in arbitrary nonprincipal planes. For such a problem, the characteristic equation is a degree-three polynomial which generally does not factorize. By developing and rearranging this polynomial, a nonlinear system of equations is obtained. The elastic constants are then recovered by minimizing a functional derived from this overdetermined system of equations. Calculations of the functional are given for two specific cases, i.e., the orthorhombic and the hexagonal symmetries. Some numerical results showing the efficiency of the algorithm are presented. A numerical method is also described for the recovery of the orientation of the principal acoustical axes. This problem is solved through a double-iterative numerical scheme. Numerical as well as experimental results are presented for a unidirectional composite material.

Slow Feature Analysis on Retinal Waves Leads to V1 Complex Cells

PubMed Central

Dähne, Sven; Wilbert, Niko; Wiskott, Laurenz

2014-01-01

The developing visual system of many mammalian species is partially structured and organized even before the onset of vision. Spontaneous neural activity, which spreads in waves across the retina, has been suggested to play a major role in these prenatal structuring processes. Recently, it has been shown that when employing an efficient coding strategy, such as sparse coding, these retinal activity patterns lead to basis functions that resemble optimal stimuli of simple cells in primary visual cortex (V1). Here we present the results of applying a coding strategy that optimizes for temporal slowness, namely Slow Feature Analysis (SFA), to a biologically plausible model of retinal waves. Previously, SFA has been successfully applied to model parts of the visual system, most notably in reproducing a rich set of complex-cell features by training SFA with quasi-natural image sequences. In the present work, we obtain SFA units that share a number of properties with cortical complex-cells by training on simulated retinal waves. The emergence of two distinct properties of the SFA units (phase invariance and orientation tuning) is thoroughly investigated via control experiments and mathematical analysis of the input-output functions found by SFA. The results support the idea that retinal waves share relevant temporal and spatial properties with natural visual input. Hence, retinal waves seem suitable training stimuli to learn invariances and thereby shape the developing early visual system such that it is best prepared for coding input from the natural world. PMID:24810948

About probabilistic integration of ill-posed geophysical tomography and logging data: A knowledge discovery approach versus petrophysical transfer function concepts illustrated using cross-borehole radar-, P- and S-wave traveltime tomography in combination with cone penetration and dielectric logging data

NASA Astrophysics Data System (ADS)

Paasche, Hendrik

2018-01-01

Site characterization requires detailed and ideally spatially continuous information about the subsurface. Geophysical tomographic experiments allow for spatially continuous imaging of physical parameter variations, e.g., seismic wave propagation velocities. Such physical parameters are often related to typical geotechnical or hydrological target parameters, e.g. as achieved from 1D direct push or borehole logging. Here, the probabilistic inference of 2D tip resistance, sleeve friction, and relative dielectric permittivity distributions in near-surface sediments is constrained by ill-posed cross-borehole seismic P- and S-wave and radar wave traveltime tomography. In doing so, we follow a discovery science strategy employing a fully data-driven approach capable of accounting for tomographic ambiguity and differences in spatial resolution between the geophysical tomograms and the geotechnical logging data used for calibration. We compare the outcome to results achieved employing classical hypothesis-driven approaches, i.e., deterministic transfer functions derived empirically for the inference of 2D sleeve friction from S-wave velocity tomograms and theoretically for the inference of 2D dielectric permittivity from radar wave velocity tomograms. The data-driven approach offers maximal flexibility in combination with very relaxed considerations about the character of the expected links. This makes it a versatile tool applicable to almost any combination of data sets. However, error propagation may be critical and justify thinking about a hypothesis-driven pre-selection of an optimal database going along with the risk of excluding relevant information from the analyses. Results achieved by transfer function rely on information about the nature of the link and optimal calibration settings drawn as retrospective hypothesis by other authors. Applying such transfer functions at other sites turns them into a priori valid hypothesis, which can, particularly for empirically derived transfer functions, result in poor predictions. However, a mindful utilization and critical evaluation of the consequences of turning a retrospectively drawn hypothesis into an a priori valid hypothesis can also result in good results for inference and prediction problems when using classical transfer function concepts.

Balancing Power Absorption Against Structural Loads With Viscous Drag and Power-Takeoff Efficiency Considerations

DOE PAGES

Tom, Nathan; Yu, Yi-Hsiang; Wright, Alan; ...

2017-11-17

The focus of this paper is to balance power absorption against structural loading for a novel fixed-bottom oscillating surge wave energy converter in both regular and irregular wave environments. The power-to-load ratio will be evaluated using pseudospectral control (PSC) to determine the optimum power-takeoff (PTO) torque based on a multiterm objective function. This paper extends the pseudospectral optimal control problem to not just maximize the time-averaged absorbed power but also include measures for the surge-foundation force and PTO torque in the optimization. The objective function may now potentially include three competing terms that the optimizer must balance. Separate weighting factorsmore » are attached to the surge-foundation force and PTO control torque that can be used to tune the optimizer performance to emphasize either power absorption or load shedding. To correct the pitch equation of motion, derived from linear hydrodynamic theory, a quadratic-viscous-drag torque has been included in the system dynamics; however, to continue the use of quadratic programming solvers, an iteratively obtained linearized drag coefficient was utilized that provided good accuracy in the predicted pitch motion. Furthermore, the analysis considers the use of a nonideal PTO unit to more accurately evaluate controller performance. The PTO efficiency is not directly included in the objective function but rather the weighting factors are utilized to limit the PTO torque amplitudes, thereby reducing the losses resulting from the bidirectional energy flow through a nonideal PTO. Results from PSC show that shedding a portion of the available wave energy can lead to greater reductions in structural loads, peak-to-average power ratio, and reactive power requirement.« less

Full Waveform Inversion for Seismic Velocity And Anelastic Losses in Heterogeneous Structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Askan, A.; /Carnegie Mellon U.; Akcelik, V.

2009-04-30

We present a least-squares optimization method for solving the nonlinear full waveform inverse problem of determining the crustal velocity and intrinsic attenuation properties of sedimentary valleys in earthquake-prone regions. Given a known earthquake source and a set of seismograms generated by the source, the inverse problem is to reconstruct the anelastic properties of a heterogeneous medium with possibly discontinuous wave velocities. The inverse problem is formulated as a constrained optimization problem, where the constraints are the partial and ordinary differential equations governing the anelastic wave propagation from the source to the receivers in the time domain. This leads to amore » variational formulation in terms of the material model plus the state variables and their adjoints. We employ a wave propagation model in which the intrinsic energy-dissipating nature of the soil medium is modeled by a set of standard linear solids. The least-squares optimization approach to inverse wave propagation presents the well-known difficulties of ill posedness and multiple minima. To overcome ill posedness, we include a total variation regularization functional in the objective function, which annihilates highly oscillatory material property components while preserving discontinuities in the medium. To treat multiple minima, we use a multilevel algorithm that solves a sequence of subproblems on increasingly finer grids with increasingly higher frequency source components to remain within the basin of attraction of the global minimum. We illustrate the methodology with high-resolution inversions for two-dimensional sedimentary models of the San Fernando Valley, under SH-wave excitation. We perform inversions for both the seismic velocity and the intrinsic attenuation using synthetic waveforms at the observer locations as pseudoobserved data.« less

Grain size effect on Lcr elastic wave for surface stress measurement of carbon steel

NASA Astrophysics Data System (ADS)

Liu, Bin; Miao, Wenbing; Dong, Shiyun; He, Peng

2018-04-01

Based on critical refraction longitudinal wave (Lcr wave) acoustoelastic theory, correction method for grain size effect on surface stress measurement was discussed in this paper. Two fixed distance Lcr wave transducers were used to collect Lcr wave, and difference in time of flight between Lcr waves was calculated with cross-correlation coefficient function, at last relationship of Lcr wave acoustoelastic coefficient and grain size was obtained. Results show that as grain size increases, propagation velocity of Lcr wave decreases, one cycle is optimal step length for calculating difference in time of flight between Lcr wave. When stress value is within stress turning point, relationship of difference in time of flight between Lcr wave and stress is basically consistent with Lcr wave acoustoelastic theory, while there is a deviation and it is higher gradually as stress increasing. Inhomogeneous elastic plastic deformation because of inhomogeneous microstructure and average value of surface stress in a fixed distance measured with Lcr wave were considered as the two main reasons for above results. As grain size increasing, Lcr wave acoustoelastic coefficient decreases in the form of power function, then correction method for grain size effect on surface stress measurement was proposed. Finally, theoretical discussion was verified by fracture morphology observation.

Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

PubMed

Giesbertz, Klaas J H; van Leeuwen, Robert

2014-05-14

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

A Gauss-Newton full-waveform inversion in PML-truncated domains using scalar probing waves

NASA Astrophysics Data System (ADS)

Pakravan, Alireza; Kang, Jun Won; Newtson, Craig M.

2017-12-01

This study considers the characterization of subsurface shear wave velocity profiles in semi-infinite media using scalar waves. Using surficial responses caused by probing waves, a reconstruction of the material profile is sought using a Gauss-Newton full-waveform inversion method in a two-dimensional domain truncated by perfectly matched layer (PML) wave-absorbing boundaries. The PML is introduced to limit the semi-infinite extent of the half-space and to prevent reflections from the truncated boundaries. A hybrid unsplit-field PML is formulated in the inversion framework to enable more efficient wave simulations than with a fully mixed PML. The full-waveform inversion method is based on a constrained optimization framework that is implemented using Karush-Kuhn-Tucker (KKT) optimality conditions to minimize the objective functional augmented by PML-endowed wave equations via Lagrange multipliers. The KKT conditions consist of state, adjoint, and control problems, and are solved iteratively to update the shear wave velocity profile of the PML-truncated domain. Numerical examples show that the developed Gauss-Newton inversion method is accurate enough and more efficient than another inversion method. The algorithm's performance is demonstrated by the numerical examples including the case of noisy measurement responses and the case of reduced number of sources and receivers.

Scaling of plane-wave functions in statistically optimized near-field acoustic holography.

PubMed

Hald, Jørgen

2014-11-01

Statistically Optimized Near-field Acoustic Holography (SONAH) is a Patch Holography method, meaning that it can be applied in cases where the measurement area covers only part of the source surface. The method performs projections directly in the spatial domain, avoiding the use of spatial discrete Fourier transforms and the associated errors. First, an inverse problem is solved using regularization. For each calculation point a multiplication must then be performed with two transfer vectors--one to get the sound pressure and the other to get the particle velocity. Considering SONAH based on sound pressure measurements, existing derivations consider only pressure reconstruction when setting up the inverse problem, so the evanescent wave amplification associated with the calculation of particle velocity is not taken into account in the regularized solution of the inverse problem. The present paper introduces a scaling of the applied plane wave functions that takes the amplification into account, and it is shown that the previously published virtual source-plane retraction has almost the same effect. The effectiveness of the different solutions is verified through a set of simulated measurements.

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Toward Improved Methods of Estimating Attenuation, Phase and Group velocity of surface waves observed on Shallow Seismic Records

NASA Astrophysics Data System (ADS)

Diallo, M. S.; Holschneider, M.; Kulesh, M.; Scherbaum, F.; Ohrnberger, M.; Lück, E.

2004-05-01

This contribution is concerned with the estimate of attenuation and dispersion characteristics of surface waves observed on a shallow seismic record. The analysis is based on a initial parameterization of the phase and attenuation functions which are then estimated by minimizing a properly defined merit function. To minimize the effect of random noise on the estimates of dispersion and attenuation we use cross-correlations (in Fourier domain) of preselected traces from some region of interest along the survey line. These cross-correlations are then expressed in terms of the parameterized attenuation and phase functions and the auto-correlation of the so-called source trace or reference trace. Cross-corelation that enter the optimization are selected so as to provide an average estimate of both the attenuation function and the phase (group) velocity of the area under investigation. The advantage of the method over the standard two stations method using Fourier technique is that uncertainties related to the phase unwrapping and the estimate of the number of 2π cycle skip in the phase phase are eliminated. However when mutliple modes arrival are observed, its become merely impossible to obtain reliable estimate the dipsersion curves for the different modes using optimization method alone. To circumvent this limitations we using the presented approach in conjunction with the wavelet propagation operator (Kulesh et al., 2003) which allows the application of band pass filtering in (ω -t) domain, to select a particular mode for the minimization. Also by expressing the cost function in the wavelet domain the optimization can be performed either with respect to the phase, the modulus of the transform or a combination of both. This flexibility in the design of the cost function provides an additional mean of constraining the optimization results. Results from the application of this dispersion and attenuation analysis method are shown for both synthetic and real 2D shallow seismic data sets. M. Kulesh, M. Holschneider, M. S. Diallo, Q. Xie and F. Scherbaum, Modeling of Wave Dispersion Using Wavelet Transfrom (Submitted to Pure and Applied Geophysics).

Nonlinear optimization method of ship floating condition calculation in wave based on vector

NASA Astrophysics Data System (ADS)

Ding, Ning; Yu, Jian-xing

2014-08-01

Ship floating condition in regular waves is calculated. New equations controlling any ship's floating condition are proposed by use of the vector operation. This form is a nonlinear optimization problem which can be solved using the penalty function method with constant coefficients. And the solving process is accelerated by dichotomy. During the solving process, the ship's displacement and buoyant centre have been calculated by the integration of the ship surface according to the waterline. The ship surface is described using an accumulative chord length theory in order to determine the displacement, the buoyancy center and the waterline. The draught forming the waterline at each station can be found out by calculating the intersection of the ship surface and the wave surface. The results of an example indicate that this method is exact and efficient. It can calculate the ship floating condition in regular waves as well as simplify the calculation and improve the computational efficiency and the precision of results.

Application of the nudged elastic band method to the point-to-point radio wave ray tracing in IRI modeled ionosphere

NASA Astrophysics Data System (ADS)

Nosikov, I. A.; Klimenko, M. V.; Bessarab, P. F.; Zhbankov, G. A.

2017-07-01

Point-to-point ray tracing is an important problem in many fields of science. While direct variational methods where some trajectory is transformed to an optimal one are routinely used in calculations of pathways of seismic waves, chemical reactions, diffusion processes, etc., this approach is not widely known in ionospheric point-to-point ray tracing. We apply the Nudged Elastic Band (NEB) method to a radio wave propagation problem. In the NEB method, a chain of points which gives a discrete representation of the radio wave ray is adjusted iteratively to an optimal configuration satisfying the Fermat's principle, while the endpoints of the trajectory are kept fixed according to the boundary conditions. Transverse displacements define the radio ray trajectory, while springs between the points control their distribution along the ray. The method is applied to a study of point-to-point ionospheric ray tracing, where the propagation medium is obtained with the International Reference Ionosphere model taking into account traveling ionospheric disturbances. A 2-dimensional representation of the optical path functional is developed and used to gain insight into the fundamental difference between high and low rays. We conclude that high and low rays are minima and saddle points of the optical path functional, respectively.

9Be scattering with microscopic wave functions and the continuum-discretized coupled-channel method

NASA Astrophysics Data System (ADS)

Descouvemont, P.; Itagaki, N.

2018-01-01

We use microscopic 9Be wave functions defined in a α +α +n multicluster model to compute 9Be+target scattering cross sections. The parameter sets describing 9Be are generated in the spirit of the stochastic variational method, and the optimal solution is obtained by superposing Slater determinants and by diagonalizing the Hamiltonian. The 9Be three-body continuum is approximated by square-integral wave functions. The 9Be microscopic wave functions are then used in a continuum-discretized coupled-channel (CDCC) calculation of 9Be+208Pb and of 9Be+27Al elastic scattering. Without any parameter fitting, we obtain a fair agreement with experiment. For a heavy target, the influence of 9Be breakup is important, while it is weaker for light targets. This result confirms previous nonmicroscopic CDCC calculations. One of the main advantages of the microscopic CDCC is that it is based on nucleon-target interactions only; there is no adjustable parameter. The present work represents a first step towards more ambitious calculations involving heavier Be isotopes.

Indirect boundary element method to simulate elastic wave propagation in piecewise irregular and flat regions

NASA Astrophysics Data System (ADS)

Perton, Mathieu; Contreras-Zazueta, Marcial A.; Sánchez-Sesma, Francisco J.

2016-06-01

A new implementation of indirect boundary element method allows simulating the elastic wave propagation in complex configurations made of embedded regions that are homogeneous with irregular boundaries or flat layers. In an older implementation, each layer of a flat layered region would have been treated as a separated homogeneous region without taking into account the flat boundary information. For both types of regions, the scattered field results from fictitious sources positioned along their boundaries. For the homogeneous regions, the fictitious sources emit as in a full-space and the wave field is given by analytical Green's functions. For flat layered regions, fictitious sources emit as in an unbounded flat layered region and the wave field is given by Green's functions obtained from the discrete wavenumber (DWN) method. The new implementation allows then reducing the length of the discretized boundaries but DWN Green's functions require much more computation time than the full-space Green's functions. Several optimization steps are then implemented and commented. Validations are presented for 2-D and 3-D problems. Higher efficiency is achieved in 3-D.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimalmore » VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.« less

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

DOE PAGES

Blunt, Nick S.; Neuscamman, Eric

2017-11-16

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method, this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. As a result, we demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.

Blast wave attenuation in liquid foams: role of gas and evidence of an optimal bubble size.

PubMed

Monloubou, Martin; Bruning, Myrthe A; Saint-Jalmes, Arnaud; Dollet, Benjamin; Cantat, Isabelle

2016-09-28

Liquid foams are excellent systems to mitigate pressure waves such as acoustic or blast waves. The understanding of the underlying dissipation mechanisms however still remains an active matter of debate. In this paper, we investigate the attenuation of a weak blast wave by a liquid foam. The wave is produced with a shock tube and impacts a foam, with a cylindrical geometry. We measure the wave attenuation and velocity in the foam as a function of bubble size, liquid fraction, and the nature of the gas. We show that the attenuation depends on the nature of the gas and we experimentally evidence a maximum of dissipation for a given bubble size. All features are qualitatively captured by a model based on thermal dissipation in the gas.

Wave mixing in coupled phononic crystals via a variable stiffness mechanism

NASA Astrophysics Data System (ADS)

Lee, Gil-Yong; Chong, Christopher; Kevrekidis, Panayotis G.; Yang, Jinkyu

2016-10-01

We investigate wave mixing effects in a phononic crystal that couples the wave dynamics of two channels - primary and control ones - via a variable stiffness mechanism. We demonstrate analytically and numerically that the wave transmission in the primary channel can be manipulated by the control channel's signal. We show that the application of control waves allows the selection of a specific mode through the primary channel. We also demonstrate that the mixing of two wave modes is possible whereby a modulation effect is observed. A detailed study of the design parameters is also carried out to optimize the switching capabilities of the proposed system. Finally, we verify that the system can fulfill both switching and amplification functionalities, potentially enabling the realization of an acoustic transistor.

Discontinuity-free edge-diffraction model for characterization of focused wave fields.

PubMed

Sedukhin, Andrey G

2010-03-01

A model of discontinuity-free edge diffraction is proposed that is valid in the framework of the scalar Debye approximation and describes the formation process and approximate structure of the stationary diffracted field of a monochromatic converging spherical wave of limited angular opening throughout the whole space about the focus. The field is represented semianalytically in terms of the sum of a direct quasi-spherical wave and two edge quasi-conical waves of the zeroth and first order. The angular spectrum amplitudes of all these waves have smooth continuous variations of the real and imaginary parts in polar angle and radius, the separable nonanalytic functions defining the polar-angle variations of the amplitudes being found by optimization techniques.

Separated-pair independent particle model and the generalized Brillouin theorem: ab initio calculations on the dissociation of polyatomic molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundberg, Kenneth Randall

1976-01-01

A method is developed to optimize the separated-pair independent particle (SPIP) wave function; it is a special case of the separated-pair theory obtained by using two-term natural expansions of the geminals. The orbitals are optimized by a theory based on the generalized Brillouin theorem and iterative configuration interaction (CI) calculations in the space of the SPIP function and its single excitations. The geminal expansion coefficients are optimized by serial 2 x 2 CI calculations. Formulas are derived for the matrix elements. An algorithm to implement the method is presented, and the work needed to evaluate the molecular integrals is discussed.

Optimal Tikhonov Regularization in Finite-Frequency Tomography

NASA Astrophysics Data System (ADS)

Fang, Y.; Yao, Z.; Zhou, Y.

2017-12-01

The last decade has witnessed a progressive transition in seismic tomography from ray theory to finite-frequency theory which overcomes the resolution limit of the high-frequency approximation in ray theory. In addition to approximations in wave propagation physics, a main difference between ray-theoretical tomography and finite-frequency tomography is the sparseness of the associated sensitivity matrix. It is well known that seismic tomographic problems are ill-posed and regularizations such as damping and smoothing are often applied to analyze the tradeoff between data misfit and model uncertainty. The regularizations depend on the structure of the matrix as well as noise level of the data. Cross-validation has been used to constrain data uncertainties in body-wave finite-frequency inversions when measurements at multiple frequencies are available to invert for a common structure. In this study, we explore an optimal Tikhonov regularization in surface-wave phase-velocity tomography based on minimization of an empirical Bayes risk function using theoretical training datasets. We exploit the structure of the sensitivity matrix in the framework of singular value decomposition (SVD) which also allows for the calculation of complete resolution matrix. We compare the optimal Tikhonov regularization in finite-frequency tomography with traditional tradeo-off analysis using surface wave dispersion measurements from global as well as regional studies.

Optimized method for manufacturing large aspheric surfaces

NASA Astrophysics Data System (ADS)

Zhou, Xusheng; Li, Shengyi; Dai, Yifan; Xie, Xuhui

2007-12-01

Aspheric optics are being used more and more widely in modern optical systems, due to their ability of correcting aberrations, enhancing image quality, enlarging the field of view and extending the range of effect, while reducing the weight and volume of the system. With optical technology development, we have more pressing requirement to large-aperture and high-precision aspheric surfaces. The original computer controlled optical surfacing (CCOS) technique cannot meet the challenge of precision and machining efficiency. This problem has been thought highly of by researchers. Aiming at the problem of original polishing process, an optimized method for manufacturing large aspheric surfaces is put forward. Subsurface damage (SSD), full aperture errors and full band of frequency errors are all in control of this method. Lesser SSD depth can be gained by using little hardness tool and small abrasive grains in grinding process. For full aperture errors control, edge effects can be controlled by using smaller tools and amendment model with material removal function. For full band of frequency errors control, low frequency errors can be corrected with the optimized material removal function, while medium-high frequency errors by using uniform removing principle. With this optimized method, the accuracy of a K9 glass paraboloid mirror can reach rms 0.055 waves (where a wave is 0.6328μm) in a short time. The results show that the optimized method can guide large aspheric surface manufacturing effectively.

The Transcorrelated Method Combined with the Variational Monte Carlo Calculation: Application to Atoms

NASA Astrophysics Data System (ADS)

Umezawa, Naoto; Tsuneyuki, Shinji; Ohno, Takahisa; Shiraishi, Kenji; Chikyow, Toyohiro

2005-03-01

The transcorrelated (TC) method is a useful approach to optimize the Jastrow-Slater-type many-body wave function FD. The basic idea of the TC method [1] is based on the similarity transformation of a many-body Hamiltonian H with respect to the Jastrow factor F: HTC=frac1F H F in order to incorporate the correlation effect into HTC. Both the F and D are optimized by minimizing the variance ^2=|Hrm TCD - E D |^2 d^3N x. The optimization for F is implemented by the variational Monte Carlo calculation, and D is determined by the TC self-consistent-field equation for the one-body wave functions φμ(x), which is derived from the functional derivative of ^2 with respect to φmu(x). In this talk, we will present the results given by the transcorrelated variational Monte Carlo (TC-VMC) method for the ground state [2] and the excited states of atoms [3]. [1]S. F. Boys and N. C. Handy, Proc. Roy. Soc. A, 309, 209; 310, 43; 310, 63; 311, 309 (1969). [2]N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003). [3]N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 121, 7070 (2004).

Liouville action as path-integral complexity: from continuous tensor networks to AdS/CFT

NASA Astrophysics Data System (ADS)

Caputa, Pawel; Kundu, Nilay; Miyaji, Masamichi; Takayanagi, Tadashi; Watanabe, Kento

2017-11-01

We propose an optimization procedure for Euclidean path-integrals that evaluate CFT wave functionals in arbitrary dimensions. The optimization is performed by minimizing certain functional, which can be interpreted as a measure of computational complexity, with respect to background metrics for the path-integrals. In two dimensional CFTs, this functional is given by the Liouville action. We also formulate the optimization for higher dimensional CFTs and, in various examples, find that the optimized hyperbolic metrics coincide with the time slices of expected gravity duals. Moreover, if we optimize a reduced density matrix, the geometry becomes two copies of the entanglement wedge and reproduces the holographic entanglement entropy. Our approach resembles a continuous tensor network renormalization and provides a concrete realization of the proposed interpretation of AdS/CFT as tensor networks. The present paper is an extended version of our earlier report arXiv:1703.00456 and includes many new results such as evaluations of complexity functionals, energy stress tensor, higher dimensional extensions and time evolutions of thermofield double states.

Ultra-Wideband Array in PCB for Millimeter-Wave 5G and ISM

NASA Technical Reports Server (NTRS)

Novak, Markus H.; Volakis, John L.; Miranda, Felix A.

2017-01-01

Next generation 5G mobile architectures will take advantage of the millimeter-wave spectrum to deliver unprecedented bandwidth. Concurrently, there is a need to consolidate numerous disparate allocations into a single, multi-functional array. Existing arrays are either narrow-band, prohibitively expensive or cannot be scaled to these frequencies. In this paper, we present the first ultra-wideband millimeter-wave array to operate across the six 5G and ISM bands spanning 24-71 GHz. Critically, the array is realized using low-cost PCB. The design concept and optimized layout are presented, and fabrication and measurement considerations are discussed.

Observing secretory granules with a multiangle evanescent wave microscope.

PubMed Central

Rohrbach, A

2000-01-01

In total internal reflection fluorescence microscopy (TIRFM), fluorophores near a surface can be excited with evanescent waves, which decay exponentially with distance from the interface. Penetration depths of evanescent waves from 60 nm to 300 nm were generated by varying the angle of incidence of a laser beam. With a novel telecentric multiangle evanescent wave microscope, we monitored and investigated both single secretory granules and pools of granules in bovine chromaffin cells. By measuring the fluorescence intensity as a function of penetration depth, it is possible through a Laplace transform to obtain the fluorophore distribution as a function of axial position. We discuss the extent to which it is possible to determine distances and diameters of granules with this microscopy technique by modeling the fluorescent volumes of spheres in evanescent fields. The anisotropic near-field detection of fluorophores and the influence of the detection point-spread function are considered. The diameters of isolated granules between 70 nm and 300 nm have been reconstructed, which is clearly beyond the resolution limit of a confocal microscope. Furthermore, the paper demonstrates how evanescent waves propagate along surfaces and scatter at objects with a higher refractive index. TIRFM will have a limited applicability for quantitative measurements when the parameters used to define evanescent waves are not optimally selected. PMID:10777760

Structural characterization of drug-like compounds by ion mobility mass spectrometry: comparison of theoretical and experimentally derived nitrogen collision cross sections.

PubMed

Campuzano, Iain; Bush, Matthew F; Robinson, Carol V; Beaumont, Claire; Richardson, Keith; Kim, Hyungjun; Kim, Hugh I

2012-01-17

We present the use of drug-like molecules as a traveling wave (T-wave) ion mobility (IM) calibration sample set, covering the m/z range of 122.1-609.3, the nitrogen collision cross-section (Ω(N(2))) range of 124.5-254.3 Å(2) and the helium collision cross-section (Ω(He)) range of 63.0-178.8 Å(2). Absolute Ω(N(2)) and Ω(He) values for the drug-like calibrants and two diastereomers were measured using a drift-tube instrument with radio frequency (RF) ion confinement. T-wave drift-times for the protonated diastereomers betamethasone and dexamethasone are reproducibly different. Calibration of these drift-times yields T-wave Ω(N(2)) values of 189.4 and 190.4 Å(2), respectively. These results demonstrate the ability of T-wave IM spectrometry to differentiate diastereomers differing in Ω(N(2)) value by only 1 Å(2), even though the resolution of these IM experiments were ∼40 (Ω/ΔΩ). Demonstrated through density functional theory optimized geometries and ionic electrostatic surface potential analysis, the small but measurable mobility difference between the two diastereomers is mainly due to short-range van der Waals interactions with the neutral buffer gas and not long-range charge-induced dipole interactions. The experimental RF-confining drift-tube and T-wave Ω(N(2)) values were also evaluated using a nitrogen based trajectory method, optimized for T-wave operating temperature and pressures, incorporating additional scaling factors to the Lennard-Jones potentials. Experimental Ω(He) values were also compared to the original and optimized helium based trajectory methods.

Shaping electromagnetic waves using software-automatically-designed metasurfaces.

PubMed

Zhang, Qian; Wan, Xiang; Liu, Shuo; Yuan Yin, Jia; Zhang, Lei; Jun Cui, Tie

2017-06-15

We present a fully digital procedure of designing reflective coding metasurfaces to shape reflected electromagnetic waves. The design procedure is completely automatic, controlled by a personal computer. In details, the macro coding units of metasurface are automatically divided into several types (e.g. two types for 1-bit coding, four types for 2-bit coding, etc.), and each type of the macro coding units is formed by discretely random arrangement of micro coding units. By combining an optimization algorithm and commercial electromagnetic software, the digital patterns of the macro coding units are optimized to possess constant phase difference for the reflected waves. The apertures of the designed reflective metasurfaces are formed by arranging the macro coding units with certain coding sequence. To experimentally verify the performance, a coding metasurface is fabricated by automatically designing two digital 1-bit unit cells, which are arranged in array to constitute a periodic coding metasurface to generate the required four-beam radiations with specific directions. Two complicated functional metasurfaces with circularly- and elliptically-shaped radiation beams are realized by automatically designing 4-bit macro coding units, showing excellent performance of the automatic designs by software. The proposed method provides a smart tool to realize various functional devices and systems automatically.

Estimating material viscoelastic properties based on surface wave measurements: A comparison of techniques and modeling assumptions

PubMed Central

Royston, Thomas J.; Dai, Zoujun; Chaunsali, Rajesh; Liu, Yifei; Peng, Ying; Magin, Richard L.

2011-01-01

Previous studies of the first author and others have focused on low audible frequency (<1 kHz) shear and surface wave motion in and on a viscoelastic material comprised of or representative of soft biological tissue. A specific case considered has been surface (Rayleigh) wave motion caused by a circular disk located on the surface and oscillating normal to it. Different approaches to identifying the type and coefficients of a viscoelastic model of the material based on these measurements have been proposed. One approach has been to optimize coefficients in an assumed viscoelastic model type to match measurements of the frequency-dependent Rayleigh wave speed. Another approach has been to optimize coefficients in an assumed viscoelastic model type to match the complex-valued frequency response function (FRF) between the excitation location and points at known radial distances from it. In the present article, the relative merits of these approaches are explored theoretically, computationally, and experimentally. It is concluded that matching the complex-valued FRF may provide a better estimate of the viscoelastic model type and parameter values; though, as the studies herein show, there are inherent limitations to identifying viscoelastic properties based on surface wave measurements. PMID:22225067

Optimal design of nanoplasmonic materials using genetic algorithms as a multiparameter optimization tool.

PubMed

Yelk, Joseph; Sukharev, Maxim; Seideman, Tamar

2008-08-14

An optimal control approach based on multiple parameter genetic algorithms is applied to the design of plasmonic nanoconstructs with predetermined optical properties and functionalities. We first develop nanoscale metallic lenses that focus an incident plane wave onto a prespecified, spatially confined spot. Our results illustrate the mechanism of energy flow through wires and cavities. Next we design a periodic array of silver particles to modify the polarization of an incident, linearly polarized plane wave in a desired fashion while localizing the light in space. The results provide insight into the structural features that determine the birefringence properties of metal nanoparticles and their arrays. Of the variety of potential applications that may be envisioned, we note the design of nanoscale light sources with controllable coherence and polarization properties that could serve for coherent control of molecular, electronic, or electromechanical dynamics in the nanoscale.

Optimally Stopped Optimization

NASA Astrophysics Data System (ADS)

Vinci, Walter; Lidar, Daniel A.

2016-11-01

We combine the fields of heuristic optimization and optimal stopping. We propose a strategy for benchmarking randomized optimization algorithms that minimizes the expected total cost for obtaining a good solution with an optimal number of calls to the solver. To do so, rather than letting the objective function alone define a cost to be minimized, we introduce a further cost-per-call of the algorithm. We show that this problem can be formulated using optimal stopping theory. The expected cost is a flexible figure of merit for benchmarking probabilistic solvers that can be computed when the optimal solution is not known and that avoids the biases and arbitrariness that affect other measures. The optimal stopping formulation of benchmarking directly leads to a real-time optimal-utilization strategy for probabilistic optimizers with practical impact. We apply our formulation to benchmark simulated annealing on a class of maximum-2-satisfiability (MAX2SAT) problems. We also compare the performance of a D-Wave 2X quantum annealer to the Hamze-Freitas-Selby (HFS) solver, a specialized classical heuristic algorithm designed for low-tree-width graphs. On a set of frustrated-loop instances with planted solutions defined on up to N =1098 variables, the D-Wave device is 2 orders of magnitude faster than the HFS solver, and, modulo known caveats related to suboptimal annealing times, exhibits identical scaling with problem size.

Decomposing Large Inverse Problems with an Augmented Lagrangian Approach: Application to Joint Inversion of Body-Wave Travel Times and Surface-Wave Dispersion Measurements

NASA Astrophysics Data System (ADS)

Reiter, D. T.; Rodi, W. L.

2015-12-01

Constructing 3D Earth models through the joint inversion of large geophysical data sets presents numerous theoretical and practical challenges, especially when diverse types of data and model parameters are involved. Among the challenges are the computational complexity associated with large data and model vectors and the need to unify differing model parameterizations, forward modeling methods and regularization schemes within a common inversion framework. The challenges can be addressed in part by decomposing the inverse problem into smaller, simpler inverse problems that can be solved separately, providing one knows how to merge the separate inversion results into an optimal solution of the full problem. We have formulated an approach to the decomposition of large inverse problems based on the augmented Lagrangian technique from optimization theory. As commonly done, we define a solution to the full inverse problem as the Earth model minimizing an objective function motivated, for example, by a Bayesian inference formulation. Our decomposition approach recasts the minimization problem equivalently as the minimization of component objective functions, corresponding to specified data subsets, subject to the constraints that the minimizing models be equal. A standard optimization algorithm solves the resulting constrained minimization problems by alternating between the separate solution of the component problems and the updating of Lagrange multipliers that serve to steer the individual solution models toward a common model solving the full problem. We are applying our inversion method to the reconstruction of the·crust and upper-mantle seismic velocity structure across Eurasia.· Data for the inversion comprise a large set of P and S body-wave travel times·and fundamental and first-higher mode Rayleigh-wave group velocities.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Kuang; Libisch, Florian; Carter, Emily A., E-mail: eac@princeton.edu

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to ourmore » previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.« less

Nonlinear model predictive control of a wave energy converter based on differential flatness parameterisation

NASA Astrophysics Data System (ADS)

Li, Guang

2017-01-01

This paper presents a fast constrained optimization approach, which is tailored for nonlinear model predictive control of wave energy converters (WEC). The advantage of this approach relies on its exploitation of the differential flatness of the WEC model. This can reduce the dimension of the resulting nonlinear programming problem (NLP) derived from the continuous constrained optimal control of WEC using pseudospectral method. The alleviation of computational burden using this approach helps to promote an economic implementation of nonlinear model predictive control strategy for WEC control problems. The method is applicable to nonlinear WEC models, nonconvex objective functions and nonlinear constraints, which are commonly encountered in WEC control problems. Numerical simulations demonstrate the efficacy of this approach.

Optimizing the wireless power transfer over MIMO Channels

NASA Astrophysics Data System (ADS)

Wiedmann, Karsten; Weber, Tobias

2017-09-01

In this paper, the optimization of the power transfer over wireless channels having multiple-inputs and multiple-outputs (MIMO) is studied. Therefore, the transmitter, the receiver and the MIMO channel are modeled as multiports. The power transfer efficiency is described by a Rayleigh quotient, which is a function of the channel's scattering parameters and the incident waves from both transmitter and receiver side. This way, the power transfer efficiency can be maximized analytically by solving a generalized eigenvalue problem, which is deduced from the Rayleigh quotient. As a result, the maximum power transfer efficiency achievable over a given MIMO channel is obtained. This maximum can be used as a performance bound in order to benchmark wireless power transfer systems. Furthermore, the optimal operating point which achieves this maximum will be obtained. The optimal operating point will be described by the complex amplitudes of the optimal incident and reflected waves of the MIMO channel. This supports the design of the optimal transmitter and receiver multiports. The proposed method applies for arbitrary MIMO channels, taking transmitter-side and/or receiver-side cross-couplings in both near- and farfield scenarios into consideration. Special cases are briefly discussed in this paper in order to illustrate the method.

An Optimal Control Method for Maximizing the Efficiency of Direct Drive Ocean Wave Energy Extraction System

PubMed Central

Chen, Zhongxian; Yu, Haitao; Wen, Cheng

2014-01-01

The goal of direct drive ocean wave energy extraction system is to convert ocean wave energy into electricity. The problem explored in this paper is the design and optimal control for the direct drive ocean wave energy extraction system. An optimal control method based on internal model proportion integration differentiation (IM-PID) is proposed in this paper though most of ocean wave energy extraction systems are optimized by the structure, weight, and material. With this control method, the heavy speed of outer heavy buoy of the energy extraction system is in resonance with incident wave, and the system efficiency is largely improved. Validity of the proposed optimal control method is verified in both regular and irregular ocean waves, and it is shown that IM-PID control method is optimal in that it maximizes the energy conversion efficiency. In addition, the anti-interference ability of IM-PID control method has been assessed, and the results show that the IM-PID control method has good robustness, high precision, and strong anti-interference ability. PMID:25152913

An optimal control method for maximizing the efficiency of direct drive ocean wave energy extraction system.

PubMed

Chen, Zhongxian; Yu, Haitao; Wen, Cheng

2014-01-01

The goal of direct drive ocean wave energy extraction system is to convert ocean wave energy into electricity. The problem explored in this paper is the design and optimal control for the direct drive ocean wave energy extraction system. An optimal control method based on internal model proportion integration differentiation (IM-PID) is proposed in this paper though most of ocean wave energy extraction systems are optimized by the structure, weight, and material. With this control method, the heavy speed of outer heavy buoy of the energy extraction system is in resonance with incident wave, and the system efficiency is largely improved. Validity of the proposed optimal control method is verified in both regular and irregular ocean waves, and it is shown that IM-PID control method is optimal in that it maximizes the energy conversion efficiency. In addition, the anti-interference ability of IM-PID control method has been assessed, and the results show that the IM-PID control method has good robustness, high precision, and strong anti-interference ability.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

Optimization of one-way wave equations.

USGS Publications Warehouse

Lee, M.W.; Suh, S.Y.

1985-01-01

The theory of wave extrapolation is based on the square-root equation or one-way equation. The full wave equation represents waves which propagate in both directions. On the contrary, the square-root equation represents waves propagating in one direction only. A new optimization method presented here improves the dispersion relation of the one-way wave equation. -from Authors

Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves

PubMed Central

Johnston, Jessica C.; Iuliucci, Robbie J.; Facelli, Julio C.; Fitzgerald, George; Mueller, Karl T.

2009-01-01

In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structure of the core electrons, to determine the magnetic properties of crystals by predicting the full chemical-shift tensors of all 13C nuclides in 14 organic single crystals from which experimental tensors have previously been reported. Plane-wave methods use periodic boundary conditions to incorporate the lattice structure, providing a substantial improvement for modeling the chemical shifts in hydrogen-bonded systems. Principal tensor components can now be predicted to an accuracy that approaches the typical experimental uncertainty. Moreover, methods that include the full solid-phase structure enable geometry optimizations to be performed on the input structures prior to calculation of the shielding. Improvement after optimization is noted here even when neutron diffraction data are used for determining the initial structures. After geometry optimization, the isotropic shift can be predicted to within 1 ppm. PMID:19831448

Improved distorted wave theory with the localized virial conditions

NASA Astrophysics Data System (ADS)

Hahn, Y. K.; Zerrad, E.

2009-12-01

The distorted wave theory is operationally improved to treat the full collision amplitude, such that the corrections to the distorted wave Born amplitude can be systematically calculated. The localized virial conditions provide the tools necessary to test the quality of successive approximations at each stage and to optimize the solution. The details of the theoretical procedure are explained in concrete terms using a collisional ionization model and variational trial functions. For the first time, adjustable parameters associated with an approximate scattering solution can be fully determined by the theory. A small number of linear parameters are introduced to examine the convergence property and the effectiveness of the new approach.

Optimizing snake locomotion on an inclined plane

NASA Astrophysics Data System (ADS)

Wang, Xiaolin; Osborne, Matthew T.; Alben, Silas

2014-01-01

We develop a model to study the locomotion of snakes on inclined planes. We determine numerically which snake motions are optimal for two retrograde traveling-wave body shapes, triangular and sinusoidal waves, across a wide range of frictional parameters and incline angles. In the regime of large transverse friction coefficients, we find power-law scalings for the optimal wave amplitudes and corresponding costs of locomotion. We give an asymptotic analysis to show that the optimal snake motions are traveling waves with amplitudes given by the same scaling laws found in the numerics.

Improving the resolution for Lamb wave testing via a smoothed Capon algorithm

NASA Astrophysics Data System (ADS)

Cao, Xuwei; Zeng, Liang; Lin, Jing; Hua, Jiadong

2018-04-01

Lamb wave testing is promising for damage detection and evaluation in large-area structures. The dispersion of Lamb waves is often unavoidable, restricting testing resolution and making the signal hard to interpret. A smoothed Capon algorithm is proposed in this paper to estimate the accurate path length of each wave packet. In the algorithm, frequency domain whitening is firstly used to obtain the transfer function in the bandwidth of the excitation pulse. Subsequently, wavenumber domain smoothing is employed to reduce the correlation between wave packets. Finally, the path lengths are determined by distance domain searching based on the Capon algorithm. Simulations are applied to optimize the number of smoothing times. Experiments are performed on an aluminum plate consisting of two simulated defects. The results demonstrate that spatial resolution is improved significantly by the proposed algorithm.

Optimal design of a piezoelectric transducer for exciting guided wave ultrasound in rails

NASA Astrophysics Data System (ADS)

Ramatlo, Dineo A.; Wilke, Daniel N.; Loveday, Philip W.

2017-02-01

An existing Ultrasonic Broken Rail Detection System installed in South Africa on a heavy duty railway line is currently being upgraded to include defect detection and location. To accomplish this, an ultrasonic piezoelectric transducer to strongly excite a guided wave mode with energy concentrated in the web (web mode) of a rail is required. A previous study demonstrated that the recently developed SAFE-3D (Semi-Analytical Finite Element - 3 Dimensional) method can effectively predict the guided waves excited by a resonant piezoelectric transducer. In this study, the SAFE-3D model is used in the design optimization of a rail web transducer. A bound-constrained optimization problem was formulated to maximize the energy transmitted by the transducer in the web mode when driven by a pre-defined excitation signal. Dimensions of the transducer components were selected as the three design variables. A Latin hypercube sampled design of experiments that required a total of 500 SAFE-3D analyses in the design space was employed in a response surface-based optimization approach. The Nelder-Mead optimization algorithm was then used to find an optimal transducer design on the constructed response surface. The radial basis function response surface was first verified by comparing a number of predicted responses against the computed SAFE-3D responses. The performance of the optimal transducer predicted by the optimization algorithm on the response surface was also verified to be sufficiently accurate using SAFE-3D. The computational advantages of SAFE-3D in optimal transducer design are noteworthy as more than 500 analyses were performed. The optimal design was then manufactured and experimental measurements were used to validate the predicted performance. The adopted design method has demonstrated the capability to automate the design of transducers for a particular rail cross-section and frequency range.

A trade-off between model resolution and variance with selected Rayleigh-wave data

USGS Publications Warehouse

Xia, J.; Miller, R.D.; Xu, Y.

2008-01-01

Inversion of multimode surface-wave data is of increasing interest in the near-surface geophysics community. For a given near-surface geophysical problem, it is essential to understand how well the data, calculated according to a layered-earth model, might match the observed data. A data-resolution matrix is a function of the data kernel (determined by a geophysical model and a priori information applied to the problem), not the data. A data-resolution matrix of high-frequency (??? 2 Hz) Rayleigh-wave phase velocities, therefore, offers a quantitative tool for designing field surveys and predicting the match between calculated and observed data. First, we employed a data-resolution matrix to select data that would be well predicted and to explain advantages of incorporating higher modes in inversion. The resulting discussion using the data-resolution matrix provides insight into the process of inverting Rayleigh-wave phase velocities with higher mode data to estimate S-wave velocity structure. Discussion also suggested that each near-surface geophysical target can only be resolved using Rayleigh-wave phase velocities within specific frequency ranges, and higher mode data are normally more accurately predicted than fundamental mode data because of restrictions on the data kernel for the inversion system. Second, we obtained an optimal damping vector in a vicinity of an inverted model by the singular value decomposition of a trade-off function of model resolution and variance. In the end of the paper, we used a real-world example to demonstrate that selected data with the data-resolution matrix can provide better inversion results and to explain with the data-resolution matrix why incorporating higher mode data in inversion can provide better results. We also calculated model-resolution matrices of these examples to show the potential of increasing model resolution with selected surface-wave data. With the optimal damping vector, we can improve and assess an inverted model obtained by a damped least-square method.

An optimization-based approach for solving a time-harmonic multiphysical wave problem with higher-order schemes

NASA Astrophysics Data System (ADS)

Mönkölä, Sanna

2013-06-01

This study considers developing numerical solution techniques for the computer simulations of time-harmonic fluid-structure interaction between acoustic and elastic waves. The focus is on the efficiency of an iterative solution method based on a controllability approach and spectral elements. We concentrate on the model, in which the acoustic waves in the fluid domain are modeled by using the velocity potential and the elastic waves in the structure domain are modeled by using displacement. Traditionally, the complex-valued time-harmonic equations are used for solving the time-harmonic problems. Instead of that, we focus on finding periodic solutions without solving the time-harmonic problems directly. The time-dependent equations can be simulated with respect to time until a time-harmonic solution is reached, but the approach suffers from poor convergence. To overcome this challenge, we follow the approach first suggested and developed for the acoustic wave equations by Bristeau, Glowinski, and Périaux. Thus, we accelerate the convergence rate by employing a controllability method. The problem is formulated as a least-squares optimization problem, which is solved with the conjugate gradient (CG) algorithm. Computation of the gradient of the functional is done directly for the discretized problem. A graph-based multigrid method is used for preconditioning the CG algorithm.

Multibunch solutions of the differential-difference equation for traffic flow

PubMed

Nakanishi

2000-09-01

The Newell-Whitham type of car-following model, with a hyperbolic tangent as the optimal velocity function, has a finite number of exact steady traveling wave solutions that can be expressed in terms of elliptic theta functions. Each such solution describes a density wave with a definite number of car bunches on a circuit. In our numerical simulations, we observe a transition process from uniform flow to congested flow described by a one-bunch analytic solution, which appears to be an attractor of the system. In this process, the system exhibits a series of transitions through which it comes to assume configurations closely approximating multibunch solutions with successively fewer bunches.

The Effective Correlation Theory for Liquid 3He

NASA Astrophysics Data System (ADS)

Puoskari, M.; Kallio, A.

1981-09-01

We show that when the antisymmetry of liquid 3He is treated with the effective correlation theory of Lado, the optimal HNC solution gives very good agreement with the optimal FHNC theory when in the latter the long wave length properties due to Fermi cancellations are treated properly. When in addition elementary diagrams are calculated with the Pade approximation, we obtain ground state energies that agree quite well with the Monte-Carlo results of Ceperley, Chester and Kalos and Levesque, especially at low densities. In addition we calculate the contribution of the three-body factors in the variational wave function. For the expectation value of the ground state energy we obtain altogether - 1.62 ± 0.15 K at a saturation density 0.015 ± 0.001 Å-3.

Study to investigate and evaluate means of optimizing the Ku-band communication function for the space shuttle

NASA Technical Reports Server (NTRS)

Simon, M. K.; Udalov, S.; Huth, G. K.

1976-01-01

The forward link of the overall Ku-band communication system consists of the ground- TDRS-orbiter communication path. Because the last segment of the link is directed towards a relatively low orbiting shuttle, a PN code is used to reduce the spectral density. A method is presented for incorporating code acquisition and tracking functions into the orbiter's Ku-band receiver. Optimization of a three channel multiplexing technique is described. The importance of Costas loop parameters to provide false lock immunity for the receiver, and the advantage of using a sinusoidal subcarrier waveform, rather than square wave, are discussed.

Pump-dump iterative squeezing of vibrational wave packets.

PubMed

Chang, Bo Y; Sola, Ignacio R

2005-12-22

The free motion of a nonstationary vibrational wave packet in an electronic potential is a source of interesting quantum properties. In this work we propose an iterative scheme that allows continuous stretching and squeezing of a wave packet in the ground or in an excited electronic state, by switching the wave function between both potentials with pi pulses at certain times. Using a simple model of displaced harmonic oscillators and delta pulses, we derive the analytical solution and the conditions for its possible implementation and optimization in different molecules and electronic states. We show that the main constraining parameter is the pulse bandwidth. Although in principle the degree of squeezing (or stretching) is not bounded, the physical resources increase quadratically with the number of iterations, while the achieved squeezing only increases linearly.

Closed form solutions of two time fractional nonlinear wave equations

NASA Astrophysics Data System (ADS)

Akbar, M. Ali; Ali, Norhashidah Hj. Mohd.; Roy, Ripan

2018-06-01

In this article, we investigate the exact traveling wave solutions of two nonlinear time fractional wave equations. The fractional derivatives are described in the sense of conformable fractional derivatives. In addition, the traveling wave solutions are accomplished in the form of hyperbolic, trigonometric, and rational functions involving free parameters. To investigate such types of solutions, we implement the new generalized (G‧ / G) -expansion method. The extracted solutions are reliable, useful and suitable to comprehend the optimal control problems, chaotic vibrations, global and local bifurcations and resonances, furthermore, fission and fusion phenomena occur in solitons, the relativistic energy-momentum relation, scalar electrodynamics, quantum relativistic one-particle theory, electromagnetic interactions etc. The results reveal that the method is very fruitful and convenient for exploring nonlinear differential equations of fractional order treated in theoretical physics.

Intraoperative Neurophysiological Monitoring in Spine Surgery: A Significant Tool for Neuronal Protection and Functional Restoration.

PubMed

Scibilia, Antonino; Raffa, Giovanni; Rizzo, Vincenzo; Quartarone, Angelo; Visocchi, Massimiliano; Germanò, Antonino; Tomasello, Francesco

2017-01-01

Although there is recent evidence for the role of intraoperative neurophysiological monitoring (IONM) in spine surgery, there are no uniform opinions on the optimal combination of the different tools. At our institution, multimodal IONM (mIONM) approach in spine surgery involves the evaluation of somatosensory evoked potentials (SEPs) and motor evoked potentials (MEPs) with electrical transcranial stimulation, including the use of a multipulse technique with multiple myomeric registration of responses from limbs, and a single-pulse technique with D-wave registration through epi- and intradural recording, and free running and evoked electromyography (frEMG and eEMG) with bilateral recording from segmental target muscles. We analyzed the impact of the mIONM on the preservation of neuronal structures and on functional restoration in a prospective series of patients who underwent spine surgery. We observed an improvement of neurological status in 50 % of the patients. The D-wave registration was the most useful intraoperative tool, especially when MEP and SEP responses were absent or poorly recordable. Our preliminary data confirm that mIONM plays a fundamental role in the identification and functional preservation of the spinal cord and nerve roots. It is highly sensitive and specific for detecting and avoiding neurological injury during spine surgery and represents a helpful tool for achieving optimal postoperative functional outcome.

WavePacket: A Matlab package for numerical quantum dynamics.II: Open quantum systems, optimal control, and model reduction

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Hartmann, Carsten

2018-07-01

WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schrödinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows, e.g., to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semi-classical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. Being highly versatile and offering visualization of quantum dynamics 'on the fly', WavePacket is well suited for teaching or research projects in atomic, molecular and optical physics as well as in physical or theoretical chemistry. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] which dealt with closed quantum systems and discrete variable representations, the present Part II focuses on the dynamics of open quantum systems, with Lindblad operators modeling dissipation and dephasing. This part also describes the WavePacket function for optimal control of quantum dynamics, building on rapid monotonically convergent iteration methods. Furthermore, two different approaches to dimension reduction implemented in WavePacket are documented here. In the first one, a balancing transformation based on the concepts of controllability and observability Gramians is used to identify states that are neither well controllable nor well observable. Those states are either truncated or averaged out. In the other approach, the H2-error for a given reduced dimensionality is minimized by H2 optimal model reduction techniques, utilizing a bilinear iterative rational Krylov algorithm. The present work describes the MATLAB version of WavePacket 5.3.0 which is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics can be found.

Prevalence of E/A wave fusion and A wave truncation in DDD pacemaker patients with complete AV block under nominal AV intervals.

PubMed

Poller, Wolfram C; Dreger, Henryk; Schwerg, Marius; Melzer, Christoph

2015-01-01

Optimization of the AV-interval (AVI) in DDD pacemakers improves cardiac hemodynamics and reduces pacemaker syndromes. Manual optimization is typically not performed in clinical routine. In the present study we analyze the prevalence of E/A wave fusion and A wave truncation under resting conditions in 160 patients with complete AV block (AVB) under the pre-programmed AVI. We manually optimized sub-optimal AVI. We analyzed 160 pacemaker patients with complete AVB, both in sinus rhythm (AV-sense; n = 129) and under atrial pacing (AV-pace; n = 31). Using Doppler analyses of the transmitral inflow we classified the nominal AVI as: a) normal, b) too long (E/A wave fusion) or c) too short (A wave truncation). In patients with a sub-optimal AVI, we performed manual optimization according to the recommendations of the American Society of Echocardiography. All AVB patients with atrial pacing exhibited a normal transmitral inflow under the nominal AV-pace intervals (100%). In contrast, 25 AVB patients in sinus rhythm showed E/A wave fusion under the pre-programmed AV-sense intervals (19.4%; 95% confidence interval (CI): 12.6-26.2%). A wave truncations were not observed in any patient. All patients with a complete E/A wave fusion achieved a normal transmitral inflow after AV-sense interval reduction (mean optimized AVI: 79.4 ± 13.6 ms). Given the rate of 19.4% (CI 12.6-26.2%) of patients with a too long nominal AV-sense interval, automatic algorithms may prove useful in improving cardiac hemodynamics, especially in the subgroup of atrially triggered pacemaker patients with AV node diseases.

Balancing Power Absorption and Structural Loading for a Novel Fixed-Bottom Wave Energy Converter with Nonideal Power Take-Off in Regular Waves: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom, Nathan M; Yu, Yi-Hsiang; Wright, Alan D

In this work, the net power delivered to the grid from a nonideal power take-off (PTO) is introduced followed by a review of the pseudo-spectral control theory. A power-to-load ratio, used to evaluate the pseudo-spectral controller performance, is discussed, and the results obtained from optimizing a multiterm objective function are compared against results obtained from maximizing the net output power to the grid. Simulation results are then presented for four different oscillating wave energy converter geometries to highlight the potential of combing both geometry and PTO control to maximize power while minimizing loads.

Quantum Monte Carlo for electronic structure: Recent developments and applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriquez, Maria Milagos Soto

Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined bymore » the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2H and C 2H 2. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included.« less

Mode perturbation method for optimal guided wave mode and frequency selection.

PubMed

Philtron, J H; Rose, J L

2014-09-01

With a thorough understanding of guided wave mechanics, researchers can predict which guided wave modes will have a high probability of success in a particular nondestructive evaluation application. However, work continues to find optimal mode and frequency selection for a given application. This "optimal" mode could give the highest sensitivity to defects or the greatest penetration power, increasing inspection efficiency. Since material properties used for modeling work may be estimates, in many cases guided wave mode and frequency selection can be adjusted for increased inspection efficiency in the field. In this paper, a novel mode and frequency perturbation method is described and used to identify optimal mode points based on quantifiable wave characteristics. The technique uses an ultrasonic phased array comb transducer to sweep in phase velocity and frequency space. It is demonstrated using guided interface waves for bond evaluation. After searching nearby mode points, an optimal mode and frequency can be selected which has the highest sensitivity to a defect, or gives the greatest penetration power. The optimal mode choice for a given application depends on the requirements of the inspection. Copyright © 2014 Elsevier B.V. All rights reserved.

Performance of arrays of direct-driven wave energy converters under optimal power take-off damping

NASA Astrophysics Data System (ADS)

Wang, Liguo; Engström, Jens; Leijon, Mats; Isberg, Jan

2016-08-01

It is well known that the total power converted by a wave energy farm is influenced by the hydrodynamic interactions between wave energy converters, especially when they are close to each other. Therefore, to improve the performance of a wave energy farm, the hydrodynamic interaction between converters must be considered, which can be influenced by the power take-off damping of individual converters. In this paper, the performance of arrays of wave energy converters under optimal hydrodynamic interaction and power take-off damping is investigated. This is achieved by coordinating the power take-off damping of individual converters, resulting in optimal hydrodynamic interaction as well as higher production of time-averaged power converted by the farm. Physical constraints on motion amplitudes are considered in the solution, which is required for the practical implementation of wave energy converters. Results indicate that the natural frequency of a wave energy converter under optimal damping will not vary with sea states, but the production performance of a wave energy farm can be improved significantly while satisfying the motion constraints.

Optimization and experimental validation of stiff porous phononic plates for widest complete bandgap of mixed fundamental guided wave modes

NASA Astrophysics Data System (ADS)

Hedayatrasa, Saeid; Kersemans, Mathias; Abhary, Kazem; Uddin, Mohammad; Van Paepegem, Wim

2018-01-01

Phononic crystal plates (PhPs) have promising application in manipulation of guided waves for design of low-loss acoustic devices and built-in acoustic metamaterial lenses in plate structures. The prominent feature of phononic crystals is the existence of frequency bandgaps over which the waves are stopped, or are resonated and guided within appropriate defects. Therefore, maximized bandgaps of PhPs are desirable to enhance their phononic controllability. Porous PhPs produced through perforation of a uniform background plate, in which the porous interfaces act as strong reflectors of wave energy, are relatively easy to produce. However, the research in optimization of porous PhPs and experimental validation of achieved topologies has been very limited and particularly focused on bandgaps of flexural (asymmetric) wave modes. In this paper, porous PhPs are optimized through an efficient multiobjective genetic algorithm for widest complete bandgap of mixed fundamental guided wave modes (symmetric and asymmetric) and maximized stiffness. The Pareto front of optimization is analyzed and variation of bandgap efficiency with respect to stiffness is presented for various optimized topologies. Selected optimized topologies from the stiff and compliant regimes of Pareto front are manufactured by water-jetting an aluminum plate and their promising bandgap efficiency is experimentally observed. An optimized Pareto topology is also chosen and manufactured by laser cutting a Plexiglas (PMMA) plate, and its performance in self-collimation and focusing of guided waves is verified as compared to calculated dispersion properties.

Toward the detection of gravitational waves under non-Gaussian noises I. Locally optimal statistic.

PubMed

Yokoyama, Jun'ichi

2014-01-01

After reviewing the standard hypothesis test and the matched filter technique to identify gravitational waves under Gaussian noises, we introduce two methods to deal with non-Gaussian stationary noises. We formulate the likelihood ratio function under weakly non-Gaussian noises through the Edgeworth expansion and strongly non-Gaussian noises in terms of a new method we call Gaussian mapping where the observed marginal distribution and the two-body correlation function are fully taken into account. We then apply these two approaches to Student's t-distribution which has a larger tails than Gaussian. It is shown that while both methods work well in the case the non-Gaussianity is small, only the latter method works well for highly non-Gaussian case.

Optimization of sound absorbing performance for gradient multi-layer-assembled sintered fibrous absorbers

NASA Astrophysics Data System (ADS)

Zhang, Bo; Zhang, Weiyong; Zhu, Jian

2012-04-01

The transfer matrix method, based on plane wave theory, of multi-layer equivalent fluid is employed to evaluate the sound absorbing properties of two-layer-assembled and three-layer-assembled sintered fibrous sheets (generally regarded as a kind of compound absorber or structures). Two objective functions which are more suitable for the optimization of sound absorption properties of multi-layer absorbers within the wider frequency ranges are developed and the optimized results of using two objective functions are also compared with each other. It is found that using the two objective functions, especially the second one, may be more helpful to exert the sound absorbing properties of absorbers at lower frequencies to the best of their abilities. Then the calculation and optimization of sound absorption properties of multi-layer-assembled structures are performed by developing a simulated annealing genetic arithmetic program and using above-mentioned objective functions. Finally, based on the optimization in this work the thoughts of the gradient design over the acoustic parameters- the porosity, the tortuosity, the viscous and thermal characteristic lengths and the thickness of each samples- of porous metals are put forth and thereby some useful design criteria upon the acoustic parameters of each layer of porous fibrous metals are given while applying the multi-layer-assembled compound absorbers in noise control engineering.

Fast-kick-off monotonically convergent algorithm for searching optimal control fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liao, Sheng-Lun; Ho, Tak-San; Rabitz, Herschel

2011-09-15

This Rapid Communication presents a fast-kick-off search algorithm for quickly finding optimal control fields in the state-to-state transition probability control problems, especially those with poorly chosen initial control fields. The algorithm is based on a recently formulated monotonically convergent scheme [T.-S. Ho and H. Rabitz, Phys. Rev. E 82, 026703 (2010)]. Specifically, the local temporal refinement of the control field at each iteration is weighted by a fractional inverse power of the instantaneous overlap of the backward-propagating wave function, associated with the target state and the control field from the previous iteration, and the forward-propagating wave function, associated with themore » initial state and the concurrently refining control field. Extensive numerical simulations for controls of vibrational transitions and ultrafast electron tunneling show that the new algorithm not only greatly improves the search efficiency but also is able to attain good monotonic convergence quality when further frequency constraints are required. The algorithm is particularly effective when the corresponding control dynamics involves a large number of energy levels or ultrashort control pulses.« less

Non-Linear Seismic Velocity Estimation from Multiple Waveform Functionals and Formal Assessment of Constraints

DTIC Science & Technology

2011-09-01

tectonically active regions such as the Middle East. For example, we previously applied the code to determine the crust and upper mantle structure...Objective Optimization (MOO) for Multiple Datasets The primary goal of our current project is to develop a tool for estimating crustal structure that...be used to obtain crustal velocity structures by modeling broadband waveform, receiver function, and surface wave dispersion data. The code has been

Thought waves remotely affect the performance (output voltage) of photoelectric cells

NASA Astrophysics Data System (ADS)

Cao, Dayong; Cao, Daqing

2012-02-01

In our experiments, thought waves have been shown to be capable of changing (affecting) the output voltage of photovoltaic cells located from as far away as 1-3 meters. There are no wires between brain and photoelectric cell and so it is presumed only the thought waves act on the photoelectric cell. In continual rotations, the experiments tested different solar cells, measuring devices and lamps, and the experiments were done in different labs. The first experiment was conducted on Oct 2002. Tests are ongoing. Conclusions and assumptions include: 1) the slow thought wave has the energy of space-time as defined by C1.00007: The mass, energy, space and time systemic theory- MEST. Every process releases a field effect electrical vibration which be transmitted and focussed in particular paths; 2) the thought wave has the information of the order of tester; 3) the brain (with the physical system of MEST) and consciousness (with the spirit system of the mind, consciousness, emotion and desire-MECD) can produce the information (a part of them as the Genetic code); 4) through some algorithms such as ACO Ant Colony Optimization and EA Evolutionary Algorithm (or genetic algorithm) working in RAM, human can optimize the information. This Optimizational function is the intelligence; 5) In our experiments, not only can thought waves affect the voltage of the output photoelectric signals by its energy, but they can also selectively increase or decrease those photoelectric currents through remote consciousness interface and a conscious-brain information technology.

Optimal swimming of a sheet.

PubMed

Montenegro-Johnson, Thomas D; Lauga, Eric

2014-06-01

Propulsion at microscopic scales is often achieved through propagating traveling waves along hairlike organelles called flagella. Taylor's two-dimensional swimming sheet model is frequently used to provide insight into problems of flagellar propulsion. We derive numerically the large-amplitude wave form of the two-dimensional swimming sheet that yields optimum hydrodynamic efficiency: the ratio of the squared swimming speed to the rate-of-working of the sheet against the fluid. Using the boundary element method, we show that the optimal wave form is a front-back symmetric regularized cusp that is 25% more efficient than the optimal sine wave. This optimal two-dimensional shape is smooth, qualitatively different from the kinked form of Lighthill's optimal three-dimensional flagellum, not predicted by small-amplitude theory, and different from the smooth circular-arc-like shape of active elastic filaments.

(e, 2e) simple ionization of {{\\rm{H}}}_{3}^{+} by fast electron impact: use of triangular three-center continuum and bound state wave functions

NASA Astrophysics Data System (ADS)

Obeid, S.; Chuluunbaatar, O.; Joulakian, B. B.

2017-07-01

The variation of the multiply differential cross section of the (e, 2e) simple ionization of {{{H}}}3+, with the incident and ejection energy values, as well as the directions of the ejected and scattered electrons, is studied. The calculations have been performed in the frame of the perturbative first Born procedure, which has required the development of equilateral triangular three center bound and continuum state wave functions. The results explore the optimal conditions and the particularities of the triangular targets, such as the appearance of interference patterns in the variation of the four fold differential cross section (FDCS) with the scattering angle for a fixed orientation of the molecule. The comparison between the results obtained by two H3 + ground wave functions, with and without a correlation term r 12, shows that the effect of correlation on the magnitude of the triple differential cross section is not large, but it produces some modification in the structure of the FDCS.

Lower hybrid accessibility in a large, hot reversed field pinch

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dziubek, R.A.

1995-02-01

Recent theoretical and experimental results indicate that driving a current in the outer radius of an RPF suppresses sawtooth activity and increases particle and energy confinement times. One candidate for a form of steady state current drive is the slow wave at the lower hybrid frequency. Here, the accessibility of such a wave in an RFP plasma is investigated theoretically, with focus on the RFX machine of Padua, Italy. To drive current, the slow wave with frequency between 1.0--1.5 GHz is considered where optimal Landau damping is desired at r/a {approximately} 0.7. By numerically determining the values of the wave`smore » perpendicular index of refraction which satisfy the hot plasma dispersion relation, regions of propagation and evanescence can be found. The path of the wave can then be traced over a contour map of these regions so that accessibility can be clearly seen. The possibility of mode conversion events can be ascertained by plotting the values of the perpendicular index of refraction for the fast and slow wave and observing convergence points. To locate regions of maximum Landau damping, a technique developed by Stix was adapted for use with the slow wave in an RFP plasma. Results show that the slow wave is accessible to the target region without mode conversion so long as the value of the parallel index of refraction is correctly chosen at the edge of the plasma. Landau damping can also be optimized with this method. In an RFP, 2--20% of the electron population consists of fast electrons. Because this species alters the total electron distribution function and raises the effective temperature in the outer regions of the plasma, its presence is expected to shift the location of ideal Landau damping.« less

Scatterplot analysis of EEG slow-wave magnitude and heart rate variability: an integrative exploration of cerebral cortical and autonomic functions.

PubMed

Kuo, Terry B J; Yang, Cheryl C H

2004-06-15

To explore interactions between cerebral cortical and autonomic functions in different sleep-wake states. Active waking (AW), quiet sleep (QS), and paradoxical sleep (PS) of adult male Wistar-Kyoto rats (WKY) on their daytime sleep were compared. Ten WKY. All rats had electrodes implanted for polygraphic recordings. One week later, a 6-hour daytime sleep-wakefulness recording session was performed. A scatterplot analysis of electroencephalogram (EEG) slow-wave magnitude (0.5-4 Hz) and heart rate variability (HRV) was applied in each rat. The EEG slow-wave-RR interval scatterplot from all of the recordings revealed a propeller-like pattern. If the scatterplot was divided into AW, PS, and QS according to the corresponding EEG mean power frequency and nuchal electromyogram, the EEG slow wave-RR interval relationship became nil, negative, and positive for AW, PS, and QS, respectively. A significant negative relationship was found for EEG slow-wave and high-frequency power of HRV (HF) coupling during PS and for EEG slow wave and low-frequency power of HRV to HF ratio (LF/HF) coupling during QS. The optimal time lags for the slow wave-LF/HF relationship were different between PS and QS. Bradycardia noted in QS and PS was related to sympathetic suppression and vagal excitation, respectively. The EEG slow wave-HRV scatterplot may provide unique insights into studies of sleep, and such a relationship may delineate the sleep-state-dependent fluctuations in autonomic nervous system activity.

A novel cooperative localization algorithm using enhanced particle filter technique in maritime search and rescue wireless sensor network.

PubMed

Wu, Huafeng; Mei, Xiaojun; Chen, Xinqiang; Li, Junjun; Wang, Jun; Mohapatra, Prasant

2018-07-01

Maritime search and rescue (MSR) play a significant role in Safety of Life at Sea (SOLAS). However, it suffers from scenarios that the measurement information is inaccurate due to wave shadow effect when utilizing wireless Sensor Network (WSN) technology in MSR. In this paper, we develop a Novel Cooperative Localization Algorithm (NCLA) in MSR by using an enhanced particle filter method to reduce measurement errors on observation model caused by wave shadow effect. First, we take into account the mobility of nodes at sea to develop a motion model-Lagrangian model. Furthermore, we introduce both state model and observation model to constitute a system model for particle filter (PF). To address the impact of the wave shadow effect on the observation model, we develop an optimal parameter derived by Kullback-Leibler divergence (KLD) to mitigate the error. After the optimal parameter is acquired, an improved likelihood function is presented. Finally, the estimated position is acquired. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Data analysis of gravitational-wave signals from spinning neutron stars. III. Detection statistics and computational requirements

NASA Astrophysics Data System (ADS)

Jaranowski, Piotr; Królak, Andrzej

2000-03-01

We develop the analytic and numerical tools for data analysis of the continuous gravitational-wave signals from spinning neutron stars for ground-based laser interferometric detectors. The statistical data analysis method that we investigate is maximum likelihood detection which for the case of Gaussian noise reduces to matched filtering. We study in detail the statistical properties of the optimum functional that needs to be calculated in order to detect the gravitational-wave signal and estimate its parameters. We find it particularly useful to divide the parameter space into elementary cells such that the values of the optimal functional are statistically independent in different cells. We derive formulas for false alarm and detection probabilities both for the optimal and the suboptimal filters. We assess the computational requirements needed to do the signal search. We compare a number of criteria to build sufficiently accurate templates for our data analysis scheme. We verify the validity of our concepts and formulas by means of the Monte Carlo simulations. We present algorithms by which one can estimate the parameters of the continuous signals accurately. We find, confirming earlier work of other authors, that given a 100 Gflops computational power an all-sky search for observation time of 7 days and directed search for observation time of 120 days are possible whereas an all-sky search for 120 days of observation time is computationally prohibitive.

Optimizing signal recycling for detecting a stochastic gravitational-wave background

NASA Astrophysics Data System (ADS)

Tao, Duo; Christensen, Nelson

2018-06-01

Signal recycling is applied in laser interferometers such as the Advanced Laser Interferometer Gravitational-Wave Observatory (aLIGO) to increase their sensitivity to gravitational waves. In this study, signal recycling configurations for detecting a stochastic gravitational wave background are optimized based on aLIGO parameters. Optimal transmission of the signal recycling mirror (SRM) and detuning phase of the signal recycling cavity under a fixed laser power and low-frequency cutoff are calculated. Based on the optimal configurations, the compatibility with a binary neutron star (BNS) search is discussed. Then, different laser powers and low-frequency cutoffs are considered. Two models for the dimensionless energy density of gravitational waves , the flat model and the model, are studied. For a stochastic background search, it is found that an interferometer using signal recycling has a better sensitivity than an interferometer not using it. The optimal stochastic search configurations are typically found when both the SRM transmission and the signal recycling detuning phase are low. In this region, the BNS range mostly lies between 160 and 180 Mpc. When a lower laser power is used the optimal signal recycling detuning phase increases, the optimal SRM transmission increases and the optimal sensitivity improves. A reduced low-frequency cutoff gives a better sensitivity limit. For both models of , a typical optimal sensitivity limit on the order of 10‑10 is achieved at a reference frequency of Hz.

An Optimized Combined Wave and Current Bottom Boundary Layer Model for Arbitrary Bed Roughness

DTIC Science & Technology

2017-06-30

Engineer Research and Development Center (ERDC), Coastal and Hydraulics Laboratory (CHL), Flood and Storm Protection Division (HF), Coastal ...ER D C/ CH L TR -1 7- 11 Coastal Inlets Research Program An Optimized Combined Wave and Current Bottom Boundary Layer Model for...client/default. Coastal Inlets Research Program ERDC/CHL TR-17-11 June 2017 An Optimized Combined Wave and Current Bottom Boundary Layer Model

Northern Arabian Sea Circulation - Autonomous Research: Optimal Planning Systems (NASCar-OPS)

DTIC Science & Technology

2015-09-30

vehicles ( gliders , drifters, floats, and/or wave- gliders ) - Provide guidance for persistent optimal sampling, including for long-duration observation...headings and relative operating speeds will be provided to the operational fleets of instruments and vehicles (e.g. gliders , drifters, floats or wave... gliders ). We plan to use models specific to vehicle types (floats, wave- gliders , etc.). We also plan to further parallelize and optimize our codes

Topology optimization for three-dimensional electromagnetic waves using an edge element-based finite-element method.

PubMed

Deng, Yongbo; Korvink, Jan G

2016-05-01

This paper develops a topology optimization procedure for three-dimensional electromagnetic waves with an edge element-based finite-element method. In contrast to the two-dimensional case, three-dimensional electromagnetic waves must include an additional divergence-free condition for the field variables. The edge element-based finite-element method is used to both discretize the wave equations and enforce the divergence-free condition. For wave propagation described in terms of the magnetic field in the widely used class of non-magnetic materials, the divergence-free condition is imposed on the magnetic field. This naturally leads to a nodal topology optimization method. When wave propagation is described using the electric field, the divergence-free condition must be imposed on the electric displacement. In this case, the material in the design domain is assumed to be piecewise homogeneous to impose the divergence-free condition on the electric field. This results in an element-wise topology optimization algorithm. The topology optimization problems are regularized using a Helmholtz filter and a threshold projection method and are analysed using a continuous adjoint method. In order to ensure the applicability of the filter in the element-wise topology optimization version, a regularization method is presented to project the nodal into an element-wise physical density variable.

Topology optimization for three-dimensional electromagnetic waves using an edge element-based finite-element method

PubMed Central

Korvink, Jan G.

2016-01-01

This paper develops a topology optimization procedure for three-dimensional electromagnetic waves with an edge element-based finite-element method. In contrast to the two-dimensional case, three-dimensional electromagnetic waves must include an additional divergence-free condition for the field variables. The edge element-based finite-element method is used to both discretize the wave equations and enforce the divergence-free condition. For wave propagation described in terms of the magnetic field in the widely used class of non-magnetic materials, the divergence-free condition is imposed on the magnetic field. This naturally leads to a nodal topology optimization method. When wave propagation is described using the electric field, the divergence-free condition must be imposed on the electric displacement. In this case, the material in the design domain is assumed to be piecewise homogeneous to impose the divergence-free condition on the electric field. This results in an element-wise topology optimization algorithm. The topology optimization problems are regularized using a Helmholtz filter and a threshold projection method and are analysed using a continuous adjoint method. In order to ensure the applicability of the filter in the element-wise topology optimization version, a regularization method is presented to project the nodal into an element-wise physical density variable. PMID:27279766

Traveling-Wave Tube Cold-Test Circuit Optimization Using CST MICROWAVE STUDIO

NASA Technical Reports Server (NTRS)

Chevalier, Christine T.; Kory, Carol L.; Wilson, Jeffrey D.; Wintucky, Edwin G.; Dayton, James A., Jr.

2003-01-01

The internal optimizer of CST MICROWAVE STUDIO (MWS) was used along with an application-specific Visual Basic for Applications (VBA) script to develop a method to optimize traveling-wave tube (TWT) cold-test circuit performance. The optimization procedure allows simultaneous optimization of circuit specifications including on-axis interaction impedance, bandwidth or geometric limitations. The application of Microwave Studio to TWT cold-test circuit optimization is described.

Local sleep homeostasis in the avian brain: convergence of sleep function in mammals and birds?

PubMed

Lesku, John A; Vyssotski, Alexei L; Martinez-Gonzalez, Dolores; Wilzeck, Christiane; Rattenborg, Niels C

2011-08-22

The function of the brain activity that defines slow wave sleep (SWS) and rapid eye movement (REM) sleep in mammals is unknown. During SWS, the level of electroencephalogram slow wave activity (SWA or 0.5-4.5 Hz power density) increases and decreases as a function of prior time spent awake and asleep, respectively. Such dynamics occur in response to waking brain use, as SWA increases locally in brain regions used more extensively during prior wakefulness. Thus, SWA is thought to reflect homeostatically regulated processes potentially tied to maintaining optimal brain functioning. Interestingly, birds also engage in SWS and REM sleep, a similarity that arose via convergent evolution, as sleeping reptiles and amphibians do not show similar brain activity. Although birds deprived of sleep show global increases in SWA during subsequent sleep, it is unclear whether avian sleep is likewise regulated locally. Here, we provide, to our knowledge, the first electrophysiological evidence for local sleep homeostasis in the avian brain. After staying awake watching David Attenborough's The Life of Birds with only one eye, SWA and the slope of slow waves (a purported marker of synaptic strength) increased only in the hyperpallium--a primary visual processing region--neurologically connected to the stimulated eye. Asymmetries were specific to the hyperpallium, as the non-visual mesopallium showed a symmetric increase in SWA and wave slope. Thus, hypotheses for the function of mammalian SWS that rely on local sleep homeostasis may apply also to birds.

Shock-like haemodynamic responses induced in the primary visual cortex by moving visual stimuli

PubMed Central

Robinson, P. A.

2016-01-01

It is shown that recently discovered haemodynamic waves can form shock-like fronts when driven by stimuli that excite the cortex in a patch that moves faster than the haemodynamic wave velocity. If stimuli are chosen in order to induce shock-like behaviour, the resulting blood oxygen level-dependent (BOLD) response is enhanced, thereby improving the signal to noise ratio of measurements made with functional magnetic resonance imaging. A spatio-temporal haemodynamic model is extended to calculate the BOLD response and determine the main properties of waves induced by moving stimuli. From this, the optimal conditions for stimulating shock-like responses are determined, and ways of inducing these responses in experiments are demonstrated in a pilot study. PMID:27974572

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

PubMed

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

Data Assimilation on a Quantum Annealing Computer: Feasibility and Scalability

NASA Astrophysics Data System (ADS)

Nearing, G. S.; Halem, M.; Chapman, D. R.; Pelissier, C. S.

2014-12-01

Data assimilation is one of the ubiquitous and computationally hard problems in the Earth Sciences. In particular, ensemble-based methods require a large number of model evaluations to estimate the prior probability density over system states, and variational methods require adjoint calculations and iteration to locate the maximum a posteriori solution in the presence of nonlinear models and observation operators. Quantum annealing computers (QAC) like the new D-Wave housed at the NASA Ames Research Center can be used for optimization and sampling, and therefore offers a new possibility for efficiently solving hard data assimilation problems. Coding on the QAC is not straightforward: a problem must be posed as a Quadratic Unconstrained Binary Optimization (QUBO) and mapped to a spherical Chimera graph. We have developed a method for compiling nonlinear 4D-Var problems on the D-Wave that consists of five steps: Emulating the nonlinear model and/or observation function using radial basis functions (RBF) or Chebyshev polynomials. Truncating a Taylor series around each RBF kernel. Reducing the Taylor polynomial to a quadratic using ancilla gadgets. Mapping the real-valued quadratic to a fixed-precision binary quadratic. Mapping the fully coupled binary quadratic to a partially coupled spherical Chimera graph using ancilla gadgets. At present the D-Wave contains 512 qbits (with 1024 and 2048 qbit machines due in the next two years); this machine size allows us to estimate only 3 state variables at each satellite overpass. However, QAC's solve optimization problems using a physical (quantum) system, and therefore do not require iterations or calculation of model adjoints. This has the potential to revolutionize our ability to efficiently perform variational data assimilation, as the size of these computers grows in the coming years.

Optimization of wave rotors for use as gas turbine engine topping cycles

NASA Technical Reports Server (NTRS)

Wilson, Jack; Paxson, Daniel E.

1995-01-01

Use of a wave rotor as a topping cycle for a gas turbine engine can improve specific power and reduce specific fuel consumption. Maximum improvement requires the wave rotor to be optimized for best performance at the mass flow of the engine. The optimization is a trade-off between losses due to friction and passage opening time, and rotational effects. An experimentally validated, one-dimensional CFD code, which includes these effects, has been used to calculate wave rotor performance, and find the optimum configuration. The technique is described, and results given for wave rotors sized for engines with sea level mass flows of 4, 26, and 400 lb/sec.

GAUSSIAN 76: An ab initio Molecular Orbital Program

DOE R&D Accomplishments Database

Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

1978-01-01

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.

Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2011-10-01

This paper presents the formulation and numerical implementation of a self-consistent treatment of orbital-dependent exchange-correlation functionals within the projector-augmented-wave method of Blöchl [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.50.17953 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure, by comparing results from the Hartree-Fock (HF) formalism and the optimized effective potential formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.45.101 45, 101 (1992)] with those of the local density approximation. While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.

Systematic Convergence in Applying Variational Method to Double-Well Potential

ERIC Educational Resources Information Center

Mei, Wai-Ning

2016-01-01

In this work, we demonstrate the application of the variational method by computing the ground- and first-excited state energies of a double-well potential. We start with the proper choice of the trial wave functions using optimized parameters, and notice that accurate expectation values in excellent agreement with the numerical results can be…

Laser control of reactions of photoswitching functional molecules.

PubMed

Tamura, Hiroyuki; Nanbu, Shinkoh; Ishida, Toshimasa; Nakamura, Hiroki

2006-07-21

Laser control schemes of reactions of photoswitching functional molecules are proposed based on the quantum mechanical wave-packet dynamics and the design of laser parameters. The appropriately designed quadratically chirped laser pulses can achieve nearly complete transitions of wave packet among electronic states. The laser parameters can be optimized by using the Zhu-Nakamura theory of nonadiabatic transition. This method is effective not only for the initial photoexcitation process but also for the pump and dump scheme in the middle of the overall photoswitching process. The effects of momentum of the wave packet crossing a conical intersection on the branching ratio of products have also been clarified. These control schemes mentioned above are successfully applied to the cyclohexadiene/hexatriene photoisomerization (ring-opening) process which is the reaction center of practical photoswitching molecules such as diarylethenes. The overall efficiency of the ring opening can be appreciably increased by using the appropriately designed laser pulses compared to that of the natural photoisomerization without any control schemes.

Shear Elasticity and Shear Viscosity Imaging in Soft Tissue

NASA Astrophysics Data System (ADS)

Yang, Yiqun

In this thesis, a new approach is introduced that provides estimates of shear elasticity and shear viscosity using time-domain measurements of shear waves in viscoelastic media. Simulations of shear wave particle displacements induced by an acoustic radiation force are accelerated significantly by a GPU. The acoustic radiation force is first calculated using the fast near field method (FNM) and the angular spectrum approach (ASA). The shear waves induced by the acoustic radiation force are then simulated in elastic and viscoelastic media using Green's functions. A parallel algorithm is developed to perform these calculations on a GPU, where the shear wave particle displacements at different observation points are calculated in parallel. The resulting speed increase enables rapid evaluation of shear waves at discrete points, in 2D planes, and for push beams with different spatial samplings and for different values of the f-number (f/#). The results of these simulations show that push beams with smaller f/# require a higher spatial sampling rate. The significant amount of acceleration achieved by this approach suggests that shear wave simulations with the Green's function approach are ideally suited for high-performance GPUs. Shear wave elasticity imaging determines the mechanical parameters of soft tissue by analyzing measured shear waves induced by an acoustic radiation force. To estimate the shear elasticity value, the widely used time-of-flight method calculates the correlation between shear wave particle velocities at adjacent lateral observation points. Although this method provides accurate estimates of the shear elasticity in purely elastic media, our experience suggests that the time-of-flight (TOF) method consistently overestimates the shear elasticity values in viscoelastic media because the combined effects of diffraction, attenuation, and dispersion are not considered. To address this problem, we have developed an approach that directly accounts for all of these effects when estimating the shear elasticity. This new approach simulates shear wave particle velocities using a Green's function-based approach for the Voigt model, where the shear elasticity and viscosity values are estimated using an optimization-based approach that compares measured shear wave particle velocities with simulated shear wave particle velocities in the time-domain. The results are evaluated on a point-by-point basis to generate images. There is good agreement between the simulated and measured shear wave particle velocities, where the new approach yields much better images of the shear elasticity and shear viscosity than the TOF method. The new estimation approach is accelerated with an approximate viscoelastic Green's function model that is evaluated with shear wave data obtained from in vivo human livers. Instead of calculating shear waves with combinations of different shear elasticities and shear viscosities, shear waves are calculated with different shear elasticities on the GPU and then convolved with a viscous loss model, which accelerates the calculation dramatically. The shear elasticity and shear viscosity values are then estimated using an optimization-based approach by minimizing the difference between measured and simulated shear wave particle velocities. Shear elasticity and shear viscosity images are generated at every spatial point in a two-dimensional (2D) field-of-view (FOV). The new approach is applied to measured shear wave data obtained from in vivo human livers, and the results show that this new approach successfully generates shear elasticity and shear viscosity images from this data. The results also indicate that the shear elasticity values estimated with this approach are significantly smaller than the values estimated with the conventional TOF method and that the new approach demonstrates more consistent values for these estimates compared with the TOF method. This experience suggests that the new method is an effective approach for estimating the shear elasticity and the shear viscosity in liver and in other soft tissue.

Q-factor improvement of degenerate four-wave-mixing regenerators for ASE degraded signals

NASA Astrophysics Data System (ADS)

Lu, Hang; Wu, Bao-jian; Geng, Yong; Zhou, Xing-yu; Sun, Fan

2017-11-01

All-optical regenerators can be used to suppress amplified spontaneous emission (ASE) noise introduced by cascaded erbium doped fiber amplifiers (EDFAs) in optical fiber communication systems and lead to the improvement of optical receiver sensitivity. By introducing the Q-factor transfer function (QTF), we evaluate the Q-factor performance of degenerate four-wave mixing (DFWM) regenerators with clock pump and reveal the differences between the optimal input powers determined from the static and dynamic power tranfer function (PTF) and the QTF curves. Our simulation shows that the clock-pump regnerator is capable of improving the Q-facor and receiver sensitivity for 40 Gbit/s ASE-degraded return-to-zero on-off keying (RZ-OOK) signal by 2.58 dB and 4.2 dB, respectively.

Metal-dielectric metamaterials for guided wave silicon photonics.

PubMed

Lupu, A; Dubrovina, N; Ghasemi, R; Degiron, A; de Lustrac, A

2011-11-21

The aim of the present paper is to investigate the potential of metallic metamaterials for building optical functions in guided wave optics at 1.5 µm. A significant part of this work is focused on the optimization of the refractive index variation associated with localized plasmon resonances. The minimization of metal related losses is specifically addressed as well as the engineering of the resonance frequency of the localized plasmons. Our numerical modeling results show that a periodic chain of gold cut wires placed on the top of a 100 nm silicon waveguide makes it possible to achieve a significant index variation in the vicinity of the metamaterial resonance and serve as building blocks for implementing optical functions. The considered solutions are compatible with current nano-fabrication technologies. © 2011 Optical Society of America

Toward the detection of gravitational waves under non-Gaussian noises I. Locally optimal statistic

PubMed Central

YOKOYAMA, Jun’ichi

2014-01-01

After reviewing the standard hypothesis test and the matched filter technique to identify gravitational waves under Gaussian noises, we introduce two methods to deal with non-Gaussian stationary noises. We formulate the likelihood ratio function under weakly non-Gaussian noises through the Edgeworth expansion and strongly non-Gaussian noises in terms of a new method we call Gaussian mapping where the observed marginal distribution and the two-body correlation function are fully taken into account. We then apply these two approaches to Student’s t-distribution which has a larger tails than Gaussian. It is shown that while both methods work well in the case the non-Gaussianity is small, only the latter method works well for highly non-Gaussian case. PMID:25504231

Wave Field Synthesis of moving sources with arbitrary trajectory and velocity profile.

PubMed

Firtha, Gergely; Fiala, Péter

2017-08-01

The sound field synthesis of moving sound sources is of great importance when dynamic virtual sound scenes are to be reconstructed. Previous solutions considered only virtual sources moving uniformly along a straight trajectory, synthesized employing a linear loudspeaker array. This article presents the synthesis of point sources following an arbitrary trajectory. Under high-frequency assumptions 2.5D Wave Field Synthesis driving functions are derived for arbitrary shaped secondary source contours by adapting the stationary phase approximation to the dynamic description of sources in motion. It is explained how a referencing function should be chosen in order to optimize the amplitude of synthesis on an arbitrary receiver curve. Finally, a finite difference implementation scheme is considered, making the presented approach suitable for real-time applications.

Photonic band structures solved by a plane-wave-based transfer-matrix method.

PubMed

Li, Zhi-Yuan; Lin, Lan-Lan

2003-04-01

Transfer-matrix methods adopting a plane-wave basis have been routinely used to calculate the scattering of electromagnetic waves by general multilayer gratings and photonic crystal slabs. In this paper we show that this technique, when combined with Bloch's theorem, can be extended to solve the photonic band structure for 2D and 3D photonic crystal structures. Three different eigensolution schemes to solve the traditional band diagrams along high-symmetry lines in the first Brillouin zone of the crystal are discussed. Optimal rules for the Fourier expansion over the dielectric function and electromagnetic fields with discontinuities occurring at the boundary of different material domains have been employed to accelerate the convergence of numerical computation. Application of this method to an important class of 3D layer-by-layer photonic crystals reveals the superior convergency of this different approach over the conventional plane-wave expansion method.

Resonant behavior of MHD waves on magnetic flux tubes. IV - Total resonant absorption and MHD radiating eigenmodes

NASA Technical Reports Server (NTRS)

Goossens, Marcel; Hollweg, Joseph V.

1993-01-01

Resonant absorption of MHD waves on a nonuniform flux tube is investigated as a driven problem for a 1D cylindrical equilibrium. The variation of the fractional absorption is studied as a function of the frequency and its relation to the eigenvalue problem of the MHD radiating eigenmodes of the nonuniform flux tube is established. The optimal frequencies producing maximal fractional absorption are determined and the condition for total absorption is obtained. This condition defines an impedance matching and is fulfilled for an equilibrium that is fine tuned with respect to the incoming wave. The variation of the spatial wave solutions with respect to the frequency is explained as due to the variation of the real and imaginary parts of the dispersion relation of the MHD radiating eigenmodes with respect to the real driving frequency.

Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans.

PubMed

Plessow, Philipp N

2018-02-13

This work explores how constrained linear combinations of bond lengths can be used to optimize transition states in periodic structures. Scanning of constrained coordinates is a standard approach for molecular codes with localized basis functions, where a full set of internal coordinates is used for optimization. Common plane wave-codes for periodic boundary conditions almost exlusively rely on Cartesian coordinates. An implementation of constrained linear combinations of bond lengths with Cartesian coordinates is described. Along with an optimization of the value of the constrained coordinate toward the transition states, this allows transition optimization within a single calculation. The approach is suitable for transition states that can be well described in terms of broken and formed bonds. In particular, the implementation is shown to be effective and efficient in the optimization of transition states in zeolite-catalyzed reactions, which have high relevance in industrial processes.

Modelling based on Spatial Impulse Response Model for Optimization of Inter Digital Transducers (SAW Sensors) for Non Destructive Testing

NASA Astrophysics Data System (ADS)

Fall, D.; Duquennoy, M.; Ouaftouh, M.; Piwakowski, B.; Jenot, F.

This study deals with modelling SAW-IDT transducers for their optimization. These sensors are specifically developed to characterize properties of thin layers, coatings and functional surfaces. Among the methods of characterization, the ultrasonic methods using Rayleigh surface waves are particularly interesting because the propagation of these waves is close to the surface of material and the energy is concentrated within a layer under the surface of about one wavelength thick. In order to characterize these coatings and structures, it is necessary to work in high frequencies, this is why in this study, SAW-IDT sensors are realized for surface acoustic wave generation. For optimization of these SAW-IDT sensors, particularly their band-width, it is necessary to study various IDT configurations by varying the number of electrodes, dimensions of the electrodes, their shapes and spacings. Thus it is necessary to implement effective and rapid technique for modelling. The originality of this study is to develop simulation tools based on Spatial Impulse Response model. Therefore it will be possible to reduce considerably computing time and results are obtained in a few seconds, instead of several hours (or days) by using finite element method. In order to validate this method, theoretical and experimental results are compared with finite element method and Interferometric measurements. The results obtained show a good overall concordance and confirm effectiveness of suggested method.

Viscoelastic properties of uncured resin composites: Dynamic oscillatory shear test and fractional derivative model.

PubMed

Petrovic, Ljubomir M; Zorica, Dusan M; Stojanac, Igor Lj; Krstonosic, Veljko S; Hadnadjev, Miroslav S; Janev, Marko B; Premovic, Milica T; Atanackovic, Teodor M

2015-08-01

In this study we analyze viscoelastic properties of three flowable (Wave, Wave MV, Wave HV) and one universal hybrid resin (Ice) composites, prior to setting. We developed a mathematical model containing fractional derivatives in order to describe their properties. Isothermal experimental study was conducted on a rheometer with parallel plates. In dynamic oscillatory shear test, storage and loss modulus, as well as the complex viscosity where determined. We assumed four different fractional viscoelastic models, each belonging to one particular class, derivable from distributed-order fractional constitutive equation. The restrictions following from the Second law of thermodynamics are imposed on each model. The optimal parameters corresponding to each model are obtained by minimizing the error function that takes into account storage and loss modulus, thus obtaining the best fit to the experimental data. In the frequency range considered, we obtained that for Wave HV and Wave MV there exist a critical frequency for which loss and storage modulus curves intersect, defining a boundary between two different types of behavior: one in which storage modulus is larger than loss modulus and the other in which the situation is opposite. Loss and storage modulus curves for Ice and Wave do not show this type of behavior, having either elastic, or viscous effects dominating in entire frequency range considered. The developed models may be used to predict behavior of four tested composites in different flow conditions (different deformation speed), thus helping to estimate optimal handling characteristics for specific clinical applications. Copyright © 2015 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Influence of the Spatial Dimensions of Ultrasonic Transducers on the Frequency Spectrum of Guided Waves.

PubMed

Samaitis, Vykintas; Mažeika, Liudas

2017-08-08

Ultrasonic guided wave (UGW)-based condition monitoring has shown great promise in detecting, localizing, and characterizing damage in complex systems. However, the application of guided waves for damage detection is challenging due to the existence of multiple modes and dispersion. This results in distorted wave packets with limited resolution and the interference of multiple reflected modes. To develop reliable inspection systems, either the transducers have to be optimized to generate a desired single mode of guided waves with known dispersive properties, or the frequency responses of all modes present in the structure must be known to predict wave interaction. Currently, there is a lack of methods to predict the response spectrum of guided wave modes, especially in cases when multiple modes are being excited simultaneously. Such methods are of vital importance for further understanding wave propagation within the structures as well as wave-damage interaction. In this study, a novel method to predict the response spectrum of guided wave modes was proposed based on Fourier analysis of the particle velocity distribution on the excitation area. The method proposed in this study estimates an excitability function based on the spatial dimensions of the transducer, type of vibration, and dispersive properties of the medium. As a result, the response amplitude as a function of frequency for each guided wave mode present in the structure can be separately obtained. The method was validated with numerical simulations on the aluminum and glass fiber composite samples. The key findings showed that it can be applied to estimate the response spectrum of a guided wave mode on any type of material (either isotropic structures, or multi layered anisotropic composites) and under any type of excitation if the phase velocity dispersion curve and the particle velocity distribution of the wave source was known initially. Thus, the proposed method may be a beneficial tool to explain and predict the response spectrum of guided waves throughout the development of any structural health monitoring system.

Influence of the Spatial Dimensions of Ultrasonic Transducers on the Frequency Spectrum of Guided Waves

PubMed Central

Samaitis, Vykintas; Mažeika, Liudas

2017-01-01

Ultrasonic guided wave (UGW)-based condition monitoring has shown great promise in detecting, localizing, and characterizing damage in complex systems. However, the application of guided waves for damage detection is challenging due to the existence of multiple modes and dispersion. This results in distorted wave packets with limited resolution and the interference of multiple reflected modes. To develop reliable inspection systems, either the transducers have to be optimized to generate a desired single mode of guided waves with known dispersive properties, or the frequency responses of all modes present in the structure must be known to predict wave interaction. Currently, there is a lack of methods to predict the response spectrum of guided wave modes, especially in cases when multiple modes are being excited simultaneously. Such methods are of vital importance for further understanding wave propagation within the structures as well as wave-damage interaction. In this study, a novel method to predict the response spectrum of guided wave modes was proposed based on Fourier analysis of the particle velocity distribution on the excitation area. The method proposed in this study estimates an excitability function based on the spatial dimensions of the transducer, type of vibration, and dispersive properties of the medium. As a result, the response amplitude as a function of frequency for each guided wave mode present in the structure can be separately obtained. The method was validated with numerical simulations on the aluminum and glass fiber composite samples. The key findings showed that it can be applied to estimate the response spectrum of a guided wave mode on any type of material (either isotropic structures, or multi layered anisotropic composites) and under any type of excitation if the phase velocity dispersion curve and the particle velocity distribution of the wave source was known initially. Thus, the proposed method may be a beneficial tool to explain and predict the response spectrum of guided waves throughout the development of any structural health monitoring system. PMID:28786924

Joint Optimization of Vertical Component Gravity and Seismic P-wave First Arrivals by Simulated Annealing

NASA Astrophysics Data System (ADS)

Louie, J. N.; Basler-Reeder, K.; Kent, G. M.; Pullammanappallil, S. K.

2015-12-01

Simultaneous joint seismic-gravity optimization improves P-wave velocity models in areas with sharp lateral velocity contrasts. Optimization is achieved using simulated annealing, a metaheuristic global optimization algorithm that does not require an accurate initial model. Balancing the seismic-gravity objective function is accomplished by a novel approach based on analysis of Pareto charts. Gravity modeling uses a newly developed convolution algorithm, while seismic modeling utilizes the highly efficient Vidale eikonal equation traveltime generation technique. Synthetic tests show that joint optimization improves velocity model accuracy and provides velocity control below the deepest headwave raypath. Detailed first arrival picking followed by trial velocity modeling remediates inconsistent data. We use a set of highly refined first arrival picks to compare results of a convergent joint seismic-gravity optimization to the Plotrefa™ and SeisOpt® Pro™ velocity modeling packages. Plotrefa™ uses a nonlinear least squares approach that is initial model dependent and produces shallow velocity artifacts. SeisOpt® Pro™ utilizes the simulated annealing algorithm and is limited to depths above the deepest raypath. Joint optimization increases the depth of constrained velocities, improving reflector coherency at depth. Kirchoff prestack depth migrations reveal that joint optimization ameliorates shallow velocity artifacts caused by limitations in refraction ray coverage. Seismic and gravity data from the San Emidio Geothermal field of the northwest Basin and Range province demonstrate that joint optimization changes interpretation outcomes. The prior shallow-valley interpretation gives way to a deep valley model, while shallow antiformal reflectors that could have been interpreted as antiformal folds are flattened. Furthermore, joint optimization provides a clearer image of the rangefront fault. This technique can readily be applied to existing datasets and could replace the existing strategy of forward modeling to match gravity data.

Boundary control of bidomain equations with state-dependent switching source functions in the ionic model

NASA Astrophysics Data System (ADS)

Chamakuri, Nagaiah; Engwer, Christian; Kunisch, Karl

2014-09-01

Optimal control for cardiac electrophysiology based on the bidomain equations in conjunction with the Fenton-Karma ionic model is considered. This generic ventricular model approximates well the restitution properties and spiral wave behavior of more complex ionic models of cardiac action potentials. However, it is challenging due to the appearance of state-dependent discontinuities in the source terms. A computational framework for the numerical realization of optimal control problems is presented. Essential ingredients are a shape calculus based treatment of the sensitivities of the discontinuous source terms and a marching cubes algorithm to track iso-surface of excitation wavefronts. Numerical results exhibit successful defibrillation by applying an optimally controlled extracellular stimulus.

Electronically-Controlled Beam-Steering through Vanadium Dioxide Metasurfaces

PubMed Central

Hashemi, Mohammed Reza M.; Yang, Shang-Hua; Wang, Tongyu; Sepúlveda, Nelson; Jarrahi, Mona

2016-01-01

Engineered metamaterials offer unique functionalities for manipulating the spectral and spatial properties of electromagnetic waves in unconventional ways. Here, we report a novel approach for making reconfigurable metasurfaces capable of deflecting electromagnetic waves in an electronically controllable fashion. This is accomplished by tilting the phase front of waves through a two-dimensional array of resonant metasurface unit-cells with electronically-controlled phase-change materials embedded inside. Such metasurfaces can be placed at the output facet of any electromagnetic radiation source to deflect electromagnetic waves at a desired frequency, ranging from millimeter-wave to far-infrared frequencies. Our design does not use any mechanical elements, external light sources, or reflectarrays, creating, for the first time, a highly robust and fully-integrated beam-steering device solution. We demonstrate a proof-of-concept beam-steering metasurface optimized for operation at 100 GHz, offering up to 44° beam deflection in both horizontal and vertical directions. Dynamic control of electromagnetic wave propagation direction through this unique platform could be transformative for various imaging, sensing, and communication applications, among others. PMID:27739471

Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada

2007-01-01

Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.

ABINIT: Plane-Wave-Based Density-Functional Theory on High Performance Computers

NASA Astrophysics Data System (ADS)

Torrent, Marc

2014-03-01

For several years, a continuous effort has been produced to adapt electronic structure codes based on Density-Functional Theory to the future computing architectures. Among these codes, ABINIT is based on a plane-wave description of the wave functions which allows to treat systems of any kind. Porting such a code on petascale architectures pose difficulties related to the many-body nature of the DFT equations. To improve the performances of ABINIT - especially for what concerns standard LDA/GGA ground-state and response-function calculations - several strategies have been followed: A full multi-level parallelisation MPI scheme has been implemented, exploiting all possible levels and distributing both computation and memory. It allows to increase the number of distributed processes and could not be achieved without a strong restructuring of the code. The core algorithm used to solve the eigen problem (``Locally Optimal Blocked Congugate Gradient''), a Blocked-Davidson-like algorithm, is based on a distribution of processes combining plane-waves and bands. In addition to the distributed memory parallelization, a full hybrid scheme has been implemented, using standard shared-memory directives (openMP/openACC) or porting some comsuming code sections to Graphics Processing Units (GPU). As no simple performance model exists, the complexity of use has been increased; the code efficiency strongly depends on the distribution of processes among the numerous levels. ABINIT is able to predict the performances of several process distributions and automatically choose the most favourable one. On the other hand, a big effort has been carried out to analyse the performances of the code on petascale architectures, showing which sections of codes have to be improved; they all are related to Matrix Algebra (diagonalisation, orthogonalisation). The different strategies employed to improve the code scalability will be described. They are based on an exploration of new diagonalization algorithm, as well as the use of external optimized librairies. Part of this work has been supported by the european Prace project (PaRtnership for Advanced Computing in Europe) in the framework of its workpackage 8.

Optimization of Focusing by Strip and Pixel Arrays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burke, G J; White, D A; Thompson, C A

Professor Kevin Webb and students at Purdue University have demonstrated the design of conducting strip and pixel arrays for focusing electromagnetic waves [1, 2]. Their key point was to design structures to focus waves in the near field using full wave modeling and optimization methods for design. Their designs included arrays of conducting strips optimized with a downhill search algorithm and arrays of conducting and dielectric pixels optimized with the iterative direct binary search method. They used a finite element code for modeling. This report documents our attempts to duplicate and verify their results. We have modeled 2D conducting stripsmore » and both conducting and dielectric pixel arrays with moment method and FDTD codes to compare with Webb's results. New designs for strip arrays were developed with optimization by the downhill simplex method with simulated annealing. Strip arrays were optimized to focus an incident plane wave at a point or at two separated points and to switch between focusing points with a change in frequency. We also tried putting a line current source at the focus point for the plane wave to see how it would work as a directive antenna. We have not tried optimizing the conducting or dielectric pixel arrays, but modeled the structures designed by Webb with the moment method and FDTD to compare with the Purdue results.« less

A programmable metasurface with dynamic polarization, scattering and focusing control

NASA Astrophysics Data System (ADS)

Yang, Huanhuan; Cao, Xiangyu; Yang, Fan; Gao, Jun; Xu, Shenheng; Li, Maokun; Chen, Xibi; Zhao, Yi; Zheng, Yuejun; Li, Sijia

2016-10-01

Diverse electromagnetic (EM) responses of a programmable metasurface with a relatively large scale have been investigated, where multiple functionalities are obtained on the same surface. The unit cell in the metasurface is integrated with one PIN diode, and thus a binary coded phase is realized for a single polarization. Exploiting this anisotropic characteristic, reconfigurable polarization conversion is presented first. Then the dynamic scattering performance for two kinds of sources, i.e. a plane wave and a point source, is carefully elaborated. To tailor the scattering properties, genetic algorithm, normally based on binary coding, is coupled with the scattering pattern analysis to optimize the coding matrix. Besides, inverse fast Fourier transform (IFFT) technique is also introduced to expedite the optimization process of a large metasurface. Since the coding control of each unit cell allows a local and direct modulation of EM wave, various EM phenomena including anomalous reflection, diffusion, beam steering and beam forming are successfully demonstrated by both simulations and experiments. It is worthwhile to point out that a real-time switch among these functionalities is also achieved by using a field-programmable gate array (FPGA). All the results suggest that the proposed programmable metasurface has great potentials for future applications.

A programmable metasurface with dynamic polarization, scattering and focusing control

PubMed Central

Yang, Huanhuan; Cao, Xiangyu; Yang, Fan; Gao, Jun; Xu, Shenheng; Li, Maokun; Chen, Xibi; Zhao, Yi; Zheng, Yuejun; Li, Sijia

2016-01-01

Diverse electromagnetic (EM) responses of a programmable metasurface with a relatively large scale have been investigated, where multiple functionalities are obtained on the same surface. The unit cell in the metasurface is integrated with one PIN diode, and thus a binary coded phase is realized for a single polarization. Exploiting this anisotropic characteristic, reconfigurable polarization conversion is presented first. Then the dynamic scattering performance for two kinds of sources, i.e. a plane wave and a point source, is carefully elaborated. To tailor the scattering properties, genetic algorithm, normally based on binary coding, is coupled with the scattering pattern analysis to optimize the coding matrix. Besides, inverse fast Fourier transform (IFFT) technique is also introduced to expedite the optimization process of a large metasurface. Since the coding control of each unit cell allows a local and direct modulation of EM wave, various EM phenomena including anomalous reflection, diffusion, beam steering and beam forming are successfully demonstrated by both simulations and experiments. It is worthwhile to point out that a real-time switch among these functionalities is also achieved by using a field-programmable gate array (FPGA). All the results suggest that the proposed programmable metasurface has great potentials for future applications. PMID:27774997

A programmable metasurface with dynamic polarization, scattering and focusing control.

PubMed

Yang, Huanhuan; Cao, Xiangyu; Yang, Fan; Gao, Jun; Xu, Shenheng; Li, Maokun; Chen, Xibi; Zhao, Yi; Zheng, Yuejun; Li, Sijia

2016-10-24

Diverse electromagnetic (EM) responses of a programmable metasurface with a relatively large scale have been investigated, where multiple functionalities are obtained on the same surface. The unit cell in the metasurface is integrated with one PIN diode, and thus a binary coded phase is realized for a single polarization. Exploiting this anisotropic characteristic, reconfigurable polarization conversion is presented first. Then the dynamic scattering performance for two kinds of sources, i.e. a plane wave and a point source, is carefully elaborated. To tailor the scattering properties, genetic algorithm, normally based on binary coding, is coupled with the scattering pattern analysis to optimize the coding matrix. Besides, inverse fast Fourier transform (IFFT) technique is also introduced to expedite the optimization process of a large metasurface. Since the coding control of each unit cell allows a local and direct modulation of EM wave, various EM phenomena including anomalous reflection, diffusion, beam steering and beam forming are successfully demonstrated by both simulations and experiments. It is worthwhile to point out that a real-time switch among these functionalities is also achieved by using a field-programmable gate array (FPGA). All the results suggest that the proposed programmable metasurface has great potentials for future applications.

Balancing the Power-to-Load Ratio for a Novel Variable Geometry Wave Energy Converter with Nonideal Power Take-Off in Regular Waves: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom, Nathan M; Yu, Yi-Hsiang; Wright, Alan D

This work attempts to balance power absorption against structural loading for a novel variable geometry wave energy converter. The variable geometry consists of four identical flaps that will be opened in ascending order starting with the flap closest to the seafloor and moving to the free surface. The influence of a pitch motion constraint on power absorption when utilizing a nonideal power take-off (PTO) is examined and found to reduce the losses associated with bidirectional energy flow. The power-to-load ratio is evaluated using pseudo-spectral control to determine the optimum PTO torque based on a multiterm objective function. The pseudo-spectral optimalmore » control problem is extended to include load metrics in the objective function, which may now consist of competing terms. Separate penalty weights are attached to the surge-foundation force and PTO control torque to tune the optimizer performance to emphasize either power absorption or load shedding. PTO efficiency is not included in the objective function, but the penalty weights are utilized to limit the force and torque amplitudes, thereby reducing losses associated with bidirectional energy flow. Results from pseudo-spectral control demonstrate that shedding a portion of the available wave energy can provide greater reductions in structural loads and reactive power.« less

A Boussinesq-scaled, pressure-Poisson water wave model

NASA Astrophysics Data System (ADS)

Donahue, Aaron S.; Zhang, Yao; Kennedy, Andrew B.; Westerink, Joannes J.; Panda, Nishant; Dawson, Clint

2015-02-01

Through the use of Boussinesq scaling we develop and test a model for resolving non-hydrostatic pressure profiles in nonlinear wave systems over varying bathymetry. A Green-Nagdhi type polynomial expansion is used to resolve the pressure profile along the vertical axis, this is then inserted into the pressure-Poisson equation, retaining terms up to a prescribed order and solved using a weighted residual approach. The model shows rapid convergence properties with increasing order of polynomial expansion which can be greatly improved through the application of asymptotic rearrangement. Models of Boussinesq scaling of the fully nonlinear O (μ2) and weakly nonlinear O (μN) are presented, the analytical and numerical properties of O (μ2) and O (μ4) models are discussed. Optimal basis functions in the Green-Nagdhi expansion are determined through manipulation of the free-parameters which arise due to the Boussinesq scaling. The optimal O (μ2) model has dispersion accuracy equivalent to a Padé [2,2] approximation with one extra free-parameter. The optimal O (μ4) model obtains dispersion accuracy equivalent to a Padé [4,4] approximation with two free-parameters which can be used to optimize shoaling or nonlinear properties. In comparison to experimental results the O (μ4) model shows excellent agreement to experimental data.

A Combined Time Domain Impedance Probe And Plasma Wave Receiver System For Small Satellite Applications.

NASA Astrophysics Data System (ADS)

Spencer, E. A.; Clark, D. C.; Vadepu, S. K.; Patra, S.

2017-12-01

A Time Domain Impedance Probe (TDIP) measures electron density and electron neutral collision frequencies in the ionosphere. This instrument has been tested on a sounding rocket flight and is now being further developed to fly on a NASA Undergraduate Student Instrument Program (USIP) cubesat to be launched out of the ISS in 2019. Here we report on the development of a new combined TDIP and plasma wave instrument that can be used on cubesat platforms to measure local electron parameters, and also to receive or transmit electron scale waves. This combined instrument can be used to study short time and space scale phenomena in the upper ionosphere using only RF signals. The front end analog circuitry is dual-purposed to perform active or passive probing of the ambient plasma. Two dipole antennas are used, one is optimzed for impedance measurements, while the other is optimized for transmitter-receiver performance. We show our circuit realization, and initial results from laboratory measurements using the TDIP prototype modified for receiver function. We also show Finite Difference Time Domain (FDTD) simulations of an electrically long antenna immersed in a magnetized plasma used to optimize the transmitter receiver performance.

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states’ accuracies become desirable. As a direct measure of a wave function’s accuracy, the energy variance offers one route to achieving such a balance. Here, we develop and test a variance matching approach for predicting excitation energies within the context of variational Monte Carlo and selective configuration interaction. In a series of tests on small but difficult molecules, we demonstrate that the approach it is effective at delivering accurate excitation energies when the wavemore » function is far from the exhaustive flexibility limit. Results in C3, where we combine this approach with variational Monte Carlo orbital optimization, are especially encouraging.« less

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

NASA Astrophysics Data System (ADS)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

Ab Initio study on structural, electronic, magnetic and dielectric properties of LSNO within Density Functional Perturbation Theory

NASA Astrophysics Data System (ADS)

Petersen, John; Bechstedt, Friedhelm; Furthmüller, Jürgen; Scolfaro, Luisa

LSNO (La2-xSrxNiO4) is of great interest due to its colossal dielectric constant (CDC) and rich underlying physics. While being an antiferromagnetic insulator, localized holes are present in the form of stripes in the Ni-O planes which are commensurate with the inverse of the Sr concentration. The stripes are a manifestation of charge density waves with period approximately 1/x and spin density waves with period approximately 2/x. Here, the spin ground state is calculated via LSDA + U with the PAW method implemented in VASP. Crystal structure and the effective Hubbard U parameter are optimized before calculating ɛ∞ within the independent particle approximation. ɛ∞ and the full static dielectric constant (including the lattice polarizability) ɛ0 are calculated within Density Functional Perturbation Theory.

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

DOE PAGES

Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric

2017-10-28

In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states’ accuracies become desirable. As a direct measure of a wave function’s accuracy, the energy variance offers one route to achieving such a balance. Here, we develop and test a variance matching approach for predicting excitation energies within the context of variational Monte Carlo and selective configuration interaction. In a series of tests on small but difficult molecules, we demonstrate that the approach it is effective at delivering accurate excitation energies when the wavemore » function is far from the exhaustive flexibility limit. Results in C3, where we combine this approach with variational Monte Carlo orbital optimization, are especially encouraging.« less

Dielectric function for doped graphene layer with barium titanate

NASA Astrophysics Data System (ADS)

Martinez Ramos, Manuel; Garces Garcia, Eric; Magana, Fernado; Vazquez Fonseca, Gerardo Jorge

2015-03-01

The aim of our study is to calculate the dielectric function for a system formed with a graphene layer doped with barium titanate. Density functional theory, within the local density approximation, plane-waves and pseudopotentials scheme as implemented in Quantum Espresso suite of programs was used. We considered 128 carbon atoms with a barium titanate cluster of 11 molecules as unit cell with periodic conditions. The geometry optimization is achieved. Optimization of structural configuration is performed by relaxation of all atomic positions to minimize their total energies. Band structure, density of states and linear optical response (the imaginary part of dielectric tensor) were calculated. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

Intraoperative Functional Ultrasound Imaging of Human Brain Activity.

PubMed

Imbault, Marion; Chauvet, Dorian; Gennisson, Jean-Luc; Capelle, Laurent; Tanter, Mickael

2017-08-04

The functional mapping of brain activity is essential to perform optimal glioma surgery and to minimize the risk of postoperative deficits. We introduce a new, portable neuroimaging modality of the human brain based on functional ultrasound (fUS) for deep functional cortical mapping. Using plane-wave transmissions at an ultrafast frame rate (1 kHz), fUS is performed during surgery to measure transient changes in cerebral blood volume with a high spatiotemporal resolution (250 µm, 1 ms). fUS identifies, maps and differentiates regions of brain activation during task-evoked cortical responses within the depth of a sulcus in both awake and anaesthetized patients.

Optimal design of tunable phononic bandgap plates under equibiaxial stretch

NASA Astrophysics Data System (ADS)

Hedayatrasa, Saeid; Abhary, Kazem; Uddin, M. S.; Guest, James K.

2016-05-01

Design and application of phononic crystal (PhCr) acoustic metamaterials has been a topic with tremendous growth of interest in the last decade due to their promising capabilities to manipulate acoustic and elastodynamic waves. Phononic controllability of waves through a particular PhCr is limited only to the spectrums located within its fixed bandgap frequency. Hence the ability to tune a PhCr is desired to add functionality over its variable bandgap frequency or for switchability. Deformation induced bandgap tunability of elastomeric PhCr solids and plates with prescribed topology have been studied by other researchers. Principally the internal stress state and distorted geometry of a deformed phononic crystal plate (PhP) changes its effective stiffness and leads to deformation induced tunability of resultant modal band structure. Thus the microstructural topology of a PhP can be altered so that specific tunability features are met through prescribed deformation. In the present study novel tunable PhPs of this kind with optimized bandgap efficiency-tunability of guided waves are computationally explored and evaluated. Low loss transmission of guided waves throughout thin walled structures makes them ideal for fabrication of low loss ultrasound devices and structural health monitoring purposes. Various tunability targets are defined to enhance or degrade complete bandgaps of plate waves through macroscopic tensile deformation. Elastomeric hyperelastic material is considered which enables recoverable micromechanical deformation under tuning finite stretch. Phononic tunability through stable deformation of phononic lattice is specifically required and so any topology showing buckling instability under assumed deformation is disregarded. Nondominated sorting genetic algorithm (GA) NSGA-II is adopted for evolutionary multiobjective topology optimization of hypothesized tunable PhP with square symmetric unit-cell and relevant topologies are analyzed through finite element method. Following earlier studies by the authors, specialized GA algorithm, topology mapping, assessment and analysis techniques are employed to get feasible porous topologies of assumed thick PhP, efficiently.

Guided Wave Delamination Detection and Quantification With Wavefield Data Analysis

NASA Technical Reports Server (NTRS)

Tian, Zhenhua; Campbell Leckey, Cara A.; Seebo, Jeffrey P.; Yu, Lingyu

2014-01-01

Unexpected damage can occur in aerospace composites due to impact events or material stress during off-nominal loading events. In particular, laminated composites are susceptible to delamination damage due to weak transverse tensile and inter-laminar shear strengths. Developments of reliable and quantitative techniques to detect delamination damage in laminated composites are imperative for safe and functional optimally-designed next-generation composite structures. In this paper, we investigate guided wave interactions with delamination damage and develop quantification algorithms by using wavefield data analysis. The trapped guided waves in the delamination region are observed from the wavefield data and further quantitatively interpreted by using different wavenumber analysis methods. The frequency-wavenumber representation of the wavefield shows that new wavenumbers are present and correlate to trapped waves in the damage region. These new wavenumbers are used to detect and quantify the delamination damage through the wavenumber analysis, which can show how the wavenumber changes as a function of wave propagation distance. The location and spatial duration of the new wavenumbers can be identified, providing a useful means not only for detecting the presence of delamination damage but also allowing for estimation of the delamination size. Our method has been applied to detect and quantify real delamination damage with complex geometry (grown using a quasi-static indentation technique). The detection and quantification results show the location, size, and shape of the delamination damage.

Inspiratory flow pattern in humans.

PubMed

Lafortuna, C L; Minetti, A E; Mognoni, P

1984-10-01

The theoretical estimation of the mechanical work of breathing during inspiration at rest is based on the common assumption that the inspiratory airflow wave is a sine function of time. Different analytical studies have pointed out that from an energetic point of view a rectangular wave is more economical than a sine wave. Visual inspection of inspiratory flow waves recorded during exercise in humans and various animals suggests that a trend toward a rectangular flow wave may be a possible systematic response of the respiratory system. To test this hypothesis, the harmonic content of inspiratory flow waves that were recorded in six healthy subjects at rest, during exercise hyperventilation, and during a maximum voluntary ventilation (MVV) maneuver were evaluated by a Fourier analysis, and the results were compared with those obtained on sinusoidal and rectangular models. The dynamic work inherent in the experimental waves and in the sine-wave model was practically the same at rest; during exercise hyperventilation and MVV, the experimental wave was approximately 16-20% more economical than the sinusoidal one. It was concluded that even though at rest the sinusoidal model is a reasonably good approximation of inspiratory flow, during exercise and MVV, a physiological controller is probably operating in humans that can select a more economical inspiratory pattern. Other peculiarities of airflow wave during hyperventilation and some optimization criteria are also discussed.

Warm Season Subseasonal Variability and Climate Extremes in the Northern Hemisphere: The Role of Stationary Rossby Waves

NASA Technical Reports Server (NTRS)

Schubert, Siegfried; Wang, Hailan; Suarez, Max

2010-01-01

This study examines the nature of boreal summer subseasonal atmospheric variability based on the new NASA Modern-Era Retrospective analysis for Research and Applications (MERRA) for the period 1979-2010. An analysis of the June, July and August subseasonal 250hPa v-wind anomalies shows distinct Rossby wave-like structures that appear to be guided by the mean jets. On monthly subseasonal time scales, the leading waves (the first 10 rotated empirical orthogonal functions or REOFs of the 250hPa v-wind) explain about 50% of the Northern Hemisphere vwind variability, and account for more than 30% (60%) of the precipitation (surface temperature) variability over a number of regions of the northern middle and high latitudes, including the U.S. northern Great Plains, parts of Canada, Europe, and Russia. The first REOF in particular, consists of a Rossby wave that extends across northern Eurasia where it is a dominant contributor to monthly surface temperature and precipitation variability, and played an important role in the 2003 European and 2010 Russian heat waves. While primarily subseasonal in nature, the Rossby waves can at times have a substantial seasonal mean component. This is exemplified by REOF 4 which played a major role in the development of the most intense anomalies of the U.S. 1988 drought (during June) and the 1993 flooding (during July), though differed in the latter event by also making an important contribution to the seasonal mean anomalies. A stationary wave model (SWM) is used to reproduce some of the basic features of the observed waves and provide insight into the nature of the forcing. In particular, the responses to a set of idealized forcing functions are used to map the optimal forcing patterns of the leading waves. Also, experiments to reproduce the observed waves with the SWM using MERRA-based estimates of the forcing indicate that the wave forcing is dominated by sub-monthly vorticity transients.

Capillary wave Hamiltonian for the Landau-Ginzburg-Wilson density functional

NASA Astrophysics Data System (ADS)

Chacón, Enrique; Tarazona, Pedro

2016-06-01

We study the link between the density functional (DF) formalism and the capillary wave theory (CWT) for liquid surfaces, focused on the Landau-Ginzburg-Wilson (LGW) model, or square gradient DF expansion, with a symmetric double parabola free energy, which has been extensively used in theoretical studies of this problem. We show the equivalence between the non-local DF results of Parry and coworkers and the direct evaluation of the mean square fluctuations of the intrinsic surface, as is done in the intrinsic sampling method for computer simulations. The definition of effective wave-vector dependent surface tensions is reviewed and we obtain new proposals for the LGW model. The surface weight proposed by Blokhuis and the surface mode analysis proposed by Stecki provide consistent and optimal effective definitions for the extended CWT Hamiltonian associated to the DF model. A non-local, or coarse-grained, definition of the intrinsic surface provides the missing element to get the mesoscopic surface Hamiltonian from the molecular DF description, as had been proposed a long time ago by Dietrich and coworkers.

Capillary wave Hamiltonian for the Landau-Ginzburg-Wilson density functional.

PubMed

Chacón, Enrique; Tarazona, Pedro

2016-06-22

We study the link between the density functional (DF) formalism and the capillary wave theory (CWT) for liquid surfaces, focused on the Landau-Ginzburg-Wilson (LGW) model, or square gradient DF expansion, with a symmetric double parabola free energy, which has been extensively used in theoretical studies of this problem. We show the equivalence between the non-local DF results of Parry and coworkers and the direct evaluation of the mean square fluctuations of the intrinsic surface, as is done in the intrinsic sampling method for computer simulations. The definition of effective wave-vector dependent surface tensions is reviewed and we obtain new proposals for the LGW model. The surface weight proposed by Blokhuis and the surface mode analysis proposed by Stecki provide consistent and optimal effective definitions for the extended CWT Hamiltonian associated to the DF model. A non-local, or coarse-grained, definition of the intrinsic surface provides the missing element to get the mesoscopic surface Hamiltonian from the molecular DF description, as had been proposed a long time ago by Dietrich and coworkers.

Geometric Effects on the Amplification of First Mode Instability Waves

NASA Technical Reports Server (NTRS)

Kirk, Lindsay C.; Candler, Graham V.

2013-01-01

The effects of geometric changes on the amplification of first mode instability waves in an external supersonic boundary layer were investigated using numerical techniques. Boundary layer stability was analyzed at Mach 6 conditions similar to freestream conditions obtained in quiet ground test facilities so that results obtained in this study may be applied to future test article design to measure first mode instability waves. The DAKOTA optimization software package was used to optimize an axisymmetric geometry to maximize the amplification of the waves at first mode frequencies as computed by the 2D STABL hypersonic boundary layer stability analysis tool. First, geometric parameters such as nose radius, cone half angle, vehicle length, and surface curvature were examined separately to determine the individual effects on the first mode amplification. Finally, all geometric parameters were allowed to vary to produce a shape optimized to maximize the amplification of first mode instability waves while minimizing the amplification of second mode instability waves. Since first mode waves are known to be most unstable in the form of oblique wave, the geometries were optimized using a broad range of wave frequencies as well as a wide range of oblique wave angles to determine the geometry that most amplifies the first mode waves. Since first mode waves are seen most often in flows with low Mach numbers at the edge of the boundary layer, the edge Mach number for each geometry was recorded to determine any relationship between edge Mach number and the stability of first mode waves. Results indicate that an axisymmetric cone with a sharp nose and a slight flare at the aft end under the Mach 6 freestream conditions used here will lower the Mach number at the edge of the boundary layer to less than 4, and the corresponding stability analysis showed maximum first mode N factors of 3.

GW/Bethe-Salpeter calculations for charged and model systems from real-space DFT

NASA Astrophysics Data System (ADS)

Strubbe, David A.

GW and Bethe-Salpeter (GW/BSE) calculations use mean-field input from density-functional theory (DFT) calculations to compute excited states of a condensed-matter system. Many parts of a GW/BSE calculation are efficiently performed in a plane-wave basis, and extensive effort has gone into optimizing and parallelizing plane-wave GW/BSE codes for large-scale computations. Most straightforwardly, plane-wave DFT can be used as a starting point, but real-space DFT is also an attractive starting point: it is systematically convergeable like plane waves, can take advantage of efficient domain parallelization for large systems, and is well suited physically for finite and especially charged systems. The flexibility of a real-space grid also allows convenient calculations on non-atomic model systems. I will discuss the interfacing of a real-space (TD)DFT code (Octopus, www.tddft.org/programs/octopus) with a plane-wave GW/BSE code (BerkeleyGW, www.berkeleygw.org), consider performance issues and accuracy, and present some applications to simple and paradigmatic systems that illuminate fundamental properties of these approximations in many-body perturbation theory.

System Design of One-chip Wave Particle Interaction Analyzer for SCOPE mission.

NASA Astrophysics Data System (ADS)

Fukuhara, Hajime; Ueda, Yoshikatsu; Kojima, Hiro; Yamakawa, Hiroshi

In past science spacecrafts such like GEOTAIL, we usually capture electric and magnetic field waveforms and observe energetic eletron and ion particles as velocity distributions by each sensor. We analyze plasma wave-particle interactions by these respective data and the discussions are sometimes restricted by the difference of time resolution and by the data loss in desired regions. One-chip Wave Particle Interaction Analyzer (OWPIA) conducts direct quantitative observations of wave-particle interaction by direct 'E dot v' calculation on-board. This new instruments have a capability to use all plasma waveform data and electron particle informations. In the OWPIA system, we have to calibrate the digital observation data and transform the same coordinate system. All necessary calculations are processed in Field Programmable Gate Array(FPGA). In our study, we introduce a basic concept of the OWPIA system and a optimization method for each calculation functions installed in FPGA. And we also discuss the process speed, the FPGA utilization efficiency, the total power consumption.

Parallel implementation of geometrical shock dynamics for two dimensional converging shock waves

NASA Astrophysics Data System (ADS)

Qiu, Shi; Liu, Kuang; Eliasson, Veronica

2016-10-01

Geometrical shock dynamics (GSD) theory is an appealing method to predict the shock motion in the sense that it is more computationally efficient than solving the traditional Euler equations, especially for converging shock waves. However, to solve and optimize large scale configurations, the main bottleneck is the computational cost. Among the existing numerical GSD schemes, there is only one that has been implemented on parallel computers, with the purpose to analyze detonation waves. To extend the computational advantage of the GSD theory to more general applications such as converging shock waves, a numerical implementation using a spatial decomposition method has been coupled with a front tracking approach on parallel computers. In addition, an efficient tridiagonal system solver for massively parallel computers has been applied to resolve the most expensive function in this implementation, resulting in an efficiency of 0.93 while using 32 HPCC cores. Moreover, symmetric boundary conditions have been developed to further reduce the computational cost, achieving a speedup of 19.26 for a 12-sided polygonal converging shock.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, S. M.; Kim, K. Y.

Printed circuit heat exchanger (PCHE) is recently considered as a recuperator for the high temperature gas cooled reactor. In this work, the zigzag-channels of a PCHE have been optimized by using three-dimensional Reynolds-Averaged Navier-Stokes (RANS) analysis and response surface approximation (RSA) modeling technique to enhance thermal-hydraulic performance. Shear stress transport turbulence model is used as a turbulence closure. The objective function is defined as a linear combination of the functions related to heat transfer and friction loss of the PCHE, respectively. Three geometric design variables viz., the ratio of the radius of the fillet to hydraulic diameter of the channels,more » the ratio of wavelength to hydraulic diameter of the channels, and the ratio of wave height to hydraulic diameter of the channels, are used for the optimization. Design points are selected through Latin-hypercube sampling. The optimal design is determined through the RSA model which uses RANS derived calculations at the design points. The results show that the optimum shape enhances considerably the thermal-hydraulic performance than a reference shape. (authors)« less

An optimal structure for a 34-meter millimeter-wave center-fed BWG antenna: The Cross-Box concept

NASA Technical Reports Server (NTRS)

Chuang, K. L.

1988-01-01

An approach to the design of the planned NASA/JPL 34 m elevation-over-azimuth (Az-El) antenna structure at the Venus site (DSS-13) is presented. The antenna structural configuration accommodates a large (2.44 m) beam waveguide (BWG) tube centrally routed through the reflector-alidade structure, an elevation wheel design, and an optimal structural geometry. The design encompasses a cross-box elevation wheel-reflector base substructure that preserves homology while satisfying many constraints, such as structure weight, surface tolerance, stresses, natural frequency, and various functional constraints. The functional requirements are set to ensure that microwave performance at millimeter wavelengths is adequate. The cross-box configuration was modeled, optimized, and found to satisfy all DSN HEF baseline antenna specifications. In addition, the structure design was conceptualized and analyzed with an emphasis on preserving the structure envelope and keeping modifications relative to the HEF antennas to a minimum, thus enabling the transferability of the BWG technology for future retrofitting. Good performance results were obtained.

Optimal implicit 2-D finite differences to model wave propagation in poroelastic media

NASA Astrophysics Data System (ADS)

Itzá, Reymundo; Iturrarán-Viveros, Ursula; Parra, Jorge O.

2016-08-01

Numerical modeling of seismic waves in heterogeneous porous reservoir rocks is an important tool for the interpretation of seismic surveys in reservoir engineering. We apply globally optimal implicit staggered-grid finite differences (FD) to model 2-D wave propagation in heterogeneous poroelastic media at a low-frequency range (<10 kHz). We validate the numerical solution by comparing it to an analytical-transient solution obtaining clear seismic wavefields including fast P and slow P and S waves (for a porous media saturated with fluid). The numerical dispersion and stability conditions are derived using von Neumann analysis, showing that over a wide range of porous materials the Courant condition governs the stability and this optimal implicit scheme improves the stability of explicit schemes. High-order explicit FD can be replaced by some lower order optimal implicit FD so computational cost will not be as expensive while maintaining the accuracy. Here, we compute weights for the optimal implicit FD scheme to attain an accuracy of γ = 10-8. The implicit spatial differentiation involves solving tridiagonal linear systems of equations through Thomas' algorithm.

Projector Augmented Wave formulation of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2012-02-01

The use of orbital-dependent exchange-correlation functionals within electronic structure calculations has recently received renewed attention for improving the accuracy of the calculations, especially correcting self-interaction errors. Since the Projector Augmented Wave (PAW) methodootnotetext P. Bl"ochl, Phys. Rev. B 50, 17953 (1994). is an efficient pseudopotential-like scheme which ensures accurate evaluation of all multipole moments of direct and exchange Coulomb integrals, it is a natural choice for implementing orbital-dependent formalisms. Using Fock exchange as an example of an orbital-dependent functional, we developed the formulation and numerical implementation of the approximate optimized effective potential formalism of Kreiger, Li, and Iafrate (KLI)ootnotetext J. B. Krieger, Y. Li, and G. J. Iafrate Phys. Rev. A 45, 101 (1992). within the PAW method, comparing results with the analogous Hartree-Fock treatment.ootnotetext Xiao Xu and N. A. W. Holzwarth, Phys. Rev. B 81, 245105 (2010); 84, 155113 (2011). Test results are presented for ground state properties of two well-known materials -- diamond and LiF. This formalism can be extended to treat orbital-dependent functionals more generally.

Analyzing inflammatory response as excitable media

NASA Astrophysics Data System (ADS)

Yde, Pernille; Høgh Jensen, Mogens; Trusina, Ala

2011-11-01

The regulatory system of the transcription factor NF-κB plays a great role in many cell functions, including inflammatory response. Interestingly, the NF-κB system is known to up-regulate production of its own triggering signal—namely, inflammatory cytokines such as TNF, IL-1, and IL-6. In this paper we investigate a previously presented model of the NF-κB, which includes both spatial effects and the positive feedback from cytokines. The model exhibits the properties of an excitable medium and has the ability to propagate waves of high cytokine concentration. These waves represent an optimal way of sending an inflammatory signal through the tissue as they create a chemotactic signal able to recruit neutrophils to the site of infection. The simple model displays three qualitatively different states; low stimuli leads to no or very little response. Intermediate stimuli leads to reoccurring waves of high cytokine concentration. Finally, high stimuli leads to a sustained high cytokine concentration, a scenario which is toxic for the tissue cells and corresponds to chronic inflammation. Due to the few variables of the simple model, we are able to perform a phase-space analysis leading to a detailed understanding of the functional form of the model and its limitations. The spatial effects of the model contribute to the robustness of the cytokine wave formation and propagation.

Optimal spatial filtering and transfer function for SAR ocean wave spectra

NASA Technical Reports Server (NTRS)

Beal, R. C.; Tilley, D. G.

1981-01-01

The impulse response of the SAR system is not a delta function and the spectra represent the product of the underlying image spectrum with the transform of the impulse response which must be removed. A digitally computed spectrum of SEASAT imagery of the Atlantic Ocean east of Cape Hatteras was smoothed with a 5 x 5 convolution filter and the trend was sampled in a direction normal to the predominant wave direction. This yielded a transform of a noise-like process. The smoothed value of this trend is the transform of the impulse response. This trend is fit with either a second- or fourth-order polynomial which is then used to correct the entire spectrum. A 16 x 16 smoothing of the spectrum shows the presence of two distinct swells. Correction of the effects of speckle is effected by the subtraction of a bias from the spectrum.

MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Yarkony, D. R.

1980-01-01

A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

Symmetry Reductions and Group-Invariant Radial Solutions to the n-Dimensional Wave Equation

NASA Astrophysics Data System (ADS)

Feng, Wei; Zhao, Songlin

2018-01-01

In this paper, we derive explicit group-invariant radial solutions to a class of wave equation via symmetry group method. The optimal systems of one-dimensional subalgebras for the corresponding radial wave equation are presented in terms of the known point symmetries. The reductions of the radial wave equation into second-order ordinary differential equations (ODEs) with respect to each symmetry in the optimal systems are shown. Then we solve the corresponding reduced ODEs explicitly in order to write out the group-invariant radial solutions for the wave equation. Finally, several analytical behaviours and smoothness of the resulting solutions are discussed.

Generalized Jastrow Variational Method for Liquid HELIUM-3-HELIUM-4 Mixtures at T = 0 K.

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, Kavoos

Microscopic theory of dilute liquid { ^3 He}-{^4 He} mixtures is of great interest, because it provides a physical realization of a nearly degenerate weakly interacting Fermion system. An understanding of properties of the mixtures has received considerable attention both theoretically and experimentally over the past thirty years. We present here a variational procedure based on the Jastrow function for the ground state of {^3 He}- {^4 He} mixtures by minimizing the total energy of the mixture using the hypernetted-chain (HNC) approximation and the Percus-Yevick (PY) approximation for the two body correlation functions. Our goal is to compute from first principles the internal energy of the system and the various two body correlation functions at various densities and compare the results with experiment. The Jastrow variational method for the ground state energy of liquid {^4 He} consists of the following ansatz for the wave function Psi_alpha {rm(vec r_{1 alpha},} {vec r_{2alpha},} dots, {vec r_{N _alpha})} = prod _{rm i < j} {rm f_ {alphaalpha}(r_{ij}). } For a {^3 He } system the corresponding ansatz is Psi_beta {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{N_beta})} = {[prod _{i < j} f_{betabeta }(r_{ij})]} Phi {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{Nbeta}),} where Phi is a Slater determinant of plane waves for the ground state of the Fermion system. The total energy per particle can be written in the form: E = x_sp{alpha}{2} E_{alphaalpha} + x_sp{beta}{2 }E_{betabeta } + 2x_{alpha} x_{beta}E _{alphabeta}, where E_{alphaalpha} , E_{betabeta} , E_{alphabeta} are unknown parameters to be determined from a microscopic theory. Using the Jastrow wave function Psi for the mixture, a general expression is given for the ground state energy in terms of the two body potential and two and three body correlation functions. The Kirkwood Super-position Approximation (KSA) is used for the three-body correlation functions. The antisymmetry of the wave function for Fermions is incorporated following the procedure given earlier by Lado, Inguva and Smith. This procedure for treating the antisymmetry of the wave function simplifies the equations for the two-body correlation functions considerably. The equations for the correlation functions are solved in the hypernetted-chain approximation. Once the two-particle correlation functions for the mixture ( ^3He-^4He) have been obtained, the energy is minimized with respect to the variational parameters involved in the Jastrow wave function. The binding energy and the optimal correlation functions are then obtained as a function of the concentration of ^3He atoms in the mixture. (Abstract shortened with permission of author.).

Discrete-State Simulated Annealing For Traveling-Wave Tube Slow-Wave Circuit Optimization

NASA Technical Reports Server (NTRS)

Wilson, Jeffrey D.; Bulson, Brian A.; Kory, Carol L.; Williams, W. Dan (Technical Monitor)

2001-01-01

Algorithms based on the global optimization technique of simulated annealing (SA) have proven useful in designing traveling-wave tube (TWT) slow-wave circuits for high RF power efficiency. The characteristic of SA that enables it to determine a globally optimized solution is its ability to accept non-improving moves in a controlled manner. In the initial stages of the optimization, the algorithm moves freely through configuration space, accepting most of the proposed designs. This freedom of movement allows non-intuitive designs to be explored rather than restricting the optimization to local improvement upon the initial configuration. As the optimization proceeds, the rate of acceptance of non-improving moves is gradually reduced until the algorithm converges to the optimized solution. The rate at which the freedom of movement is decreased is known as the annealing or cooling schedule of the SA algorithm. The main disadvantage of SA is that there is not a rigorous theoretical foundation for determining the parameters of the cooling schedule. The choice of these parameters is highly problem dependent and the designer needs to experiment in order to determine values that will provide a good optimization in a reasonable amount of computational time. This experimentation can absorb a large amount of time especially when the algorithm is being applied to a new type of design. In order to eliminate this disadvantage, a variation of SA known as discrete-state simulated annealing (DSSA), was recently developed. DSSA provides the theoretical foundation for a generic cooling schedule which is problem independent, Results of similar quality to SA can be obtained, but without the extra computational time required to tune the cooling parameters. Two algorithm variations based on DSSA were developed and programmed into a Microsoft Excel spreadsheet graphical user interface (GUI) to the two-dimensional nonlinear multisignal helix traveling-wave amplifier analysis program TWA3. The algorithms were used to optimize the computed RF efficiency of a TWT by determining the phase velocity profile of the slow-wave circuit. The mathematical theory and computational details of the DSSA algorithms will be presented and results will be compared to those obtained with a SA algorithm.

Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

PubMed

Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

2011-09-21

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of exchange and correlation contributions within the KS framework that is more consistent with traditional ab initio wave function based methods.

Wavefront-guided versus wavefront-optimized laser in situ keratomileusis: contralateral comparative study.

PubMed

Padmanabhan, Prema; Mrochen, Michael; Basuthkar, Subam; Viswanathan, Deepa; Joseph, Roy

2008-03-01

To compare the outcomes of wavefront-guided and wavefront-optimized treatment in fellow eyes of patients having laser in situ keratomileusis (LASIK) for myopia. Medical and Vision Research Foundation, Tamil Nadu, India. This prospective comparative study comprised 27 patients who had wavefront-guided LASIK in 1 eye and wavefront-optimized LASIK in the fellow eye. The Hansatome (Bausch & Lomb) was used to create a superior-hinged flap and the Allegretto laser (WaveLight Laser Technologie AG), for photoablation. The Allegretto wave analyzer was used to measure ocular wavefront aberrations and the Functional Acuity Contrast Test chart, to measure contrast sensitivity before and 1 month after LASIK. The refractive and visual outcomes and the changes in aberrations and contrast sensitivity were compared between the 2 treatment modalities. One month postoperatively, 92% of eyes in the wavefront-guided group and 85% in the wavefront-optimized group had uncorrected visual acuity of 20/20 or better; 93% and 89%, respectively, had a postoperative spherical equivalent refraction of +/-0.50 diopter. The differences between groups were not statistically significant. Wavefront-guided LASIK induced less change in 18 of 22 higher-order Zernike terms than wavefront-optimized LASIK, with the change in positive spherical aberration the only statistically significant one (P= .01). Contrast sensitivity improved at the low and middle spatial frequencies (not statistically significant) and worsened significantly at high spatial frequencies after wavefront-guided LASIK; there was a statistically significant worsening at all spatial frequencies after wavefront-optimized LASIK. Although both wavefront-guided and wavefront-optimized LASIK gave excellent refractive correction results, the former induced less higher-order aberrations and was associated with better contrast sensitivity.

Integrated Balanced FETs for Broadband Millimeter Wave Amplifiers.

DTIC Science & Technology

1981-08-01

F. Podell , "A Functional GaAs FET Noise Model," IEEE Trans. ED- 28, 511 (1981). 4. H. Fukui, "Optimal Noise Figure of Microwave GaAs MESFETs," IEEE...Nm = rl Cs2 Req Cgs2 eq rll gs eq) where gmLs rl=r + ms - real part ofZlCgs m d r r req =4kTBgm2 Podell has found empirically for one-micron gate

General method for extracting the quantum efficiency of dispersive qubit readout in circuit QED

NASA Astrophysics Data System (ADS)

Bultink, C. C.; Tarasinski, B.; Haandbæk, N.; Poletto, S.; Haider, N.; Michalak, D. J.; Bruno, A.; DiCarlo, L.

2018-02-01

We present and demonstrate a general three-step method for extracting the quantum efficiency of dispersive qubit readout in circuit QED. We use active depletion of post-measurement photons and optimal integration weight functions on two quadratures to maximize the signal-to-noise ratio of the non-steady-state homodyne measurement. We derive analytically and demonstrate experimentally that the method robustly extracts the quantum efficiency for arbitrary readout conditions in the linear regime. We use the proven method to optimally bias a Josephson traveling-wave parametric amplifier and to quantify different noise contributions in the readout amplification chain.

Automatic p wave analysis over 24 hours in patients with paroxysmal or persistent atrial fibrillation.

PubMed

Bitzen, Alexander; Sternickel, Karsten; Lewalter, Thorsten; Schwab, Jörg Otto; Yang, Alexander; Schrickel, Jan Wilko; Linhart, Markus; Wolpert, Christian; Jung, Werner; David, Peter; Lüderitz, Berndt; Nickenig, Georg; Lickfett, Lars

2007-10-01

Patients with atrial fibrillation (AF) often exhibit abnormalities of P wave morphology during sinus rhythm. We examined a novel method for automatic P wave analysis in the 24-hour-Holter-ECG of 60 patients with paroxysmal or persistent AF and 12 healthy subjects. Recorded ECG signals were transferred to the analysis program where 5-10 P and R waves were manually marked. A wavelet transform performed a time-frequency decomposition to train neural networks. Afterwards, the detected P waves were described using a Gauss function optimized to fit the individual morphology and providing amplitude and duration at half P wave height. >96% of P waves were detected, 47.4 +/- 20.7% successfully analyzed afterwards. In the patient population, the mean amplitude was 0.073 +/- 0.028 mV (mean variance 0.020 +/- 0.008 mV(2)), the mean duration at half height 23.5 +/- 2.7 ms (mean variance 4.2 +/- 1.6 ms(2)). In the control group, the mean amplitude (0.105 +/- 0.020 ms) was significantly higher (P < 0.0005), the mean variance of duration at half height (2.9 +/- 0.6 ms(2)) significantly lower (P < 0.0085). This method shows promise for identification of triggering factors of AF.

Alternative derivation of an exchange-only density-functional optimized effective potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joubert, D. P.

2007-10-15

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock-common energy denominator Green's function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Goerling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term canmore » be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r{sup 4} for large r.« less

Alternative derivation of an exchange-only density-functional optimized effective potential

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2007-10-01

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock common energy denominator Green’s function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Görling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term can be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r4 for large r .

Optimal Control of a Surge-Mode WEC in Random Waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chertok, Allan; Ceberio, Olivier; Staby, Bill

2016-08-30

The objective of this project was to develop one or more real-time feedback and feed-forward (MPC) control algorithms for an Oscillating Surge Wave Converter (OSWC) developed by RME called SurgeWEC™ that leverages recent innovations in wave energy converter (WEC) control theory to maximize power production in random wave environments. The control algorithms synthesized innovations in dynamic programming and nonlinear wave dynamics using anticipatory wave sensors and localized sensor measurements; e.g. position and velocity of the WEC Power Take Off (PTO), with predictive wave forecasting data. The result was an advanced control system that uses feedback or feed-forward data from anmore » array of sensor channels comprised of both localized and deployed sensors fused into a single decision process that optimally compensates for uncertainties in the system dynamics, wave forecasts, and sensor measurement errors.« less

SU-F-BRD-13: Quantum Annealing Applied to IMRT Beamlet Intensity Optimization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nazareth, D; Spaans, J

Purpose: We report on the first application of quantum annealing (QA) to the process of beamlet intensity optimization for IMRT. QA is a new technology, which employs novel hardware and software techniques to address various discrete optimization problems in many fields. Methods: We apply the D-Wave Inc. proprietary hardware, which natively exploits quantum mechanical effects for improved optimization. The new QA algorithm, running on this hardware, is most similar to simulated annealing, but relies on natural processes to directly minimize the free energy of a system. A simple quantum system is slowly evolved into a classical system, representing the objectivemore » function. To apply QA to IMRT-type optimization, two prostate cases were considered. A reduced number of beamlets were employed, due to the current QA hardware limitation of ∼500 binary variables. The beamlet dose matrices were computed using CERR, and an objective function was defined based on typical clinical constraints, including dose-volume objectives. The objective function was discretized, and the QA method was compared to two standard optimization Methods: simulated annealing and Tabu search, run on a conventional computing cluster. Results: Based on several runs, the average final objective function value achieved by the QA was 16.9 for the first patient, compared with 10.0 for Tabu and 6.7 for the SA. For the second patient, the values were 70.7 for the QA, 120.0 for Tabu, and 22.9 for the SA. The QA algorithm required 27–38% of the time required by the other two methods. Conclusion: In terms of objective function value, the QA performance was similar to Tabu but less effective than the SA. However, its speed was 3–4 times faster than the other two methods. This initial experiment suggests that QA-based heuristics may offer significant speedup over conventional clinical optimization methods, as quantum annealing hardware scales to larger sizes.« less

Dependence of optimal initial density on laser parameters for multi-keV x-ray radiators generated by nanosecond laser-produced underdense plasma

NASA Astrophysics Data System (ADS)

Tu, Shao-yong; Yuan, Yong-teng; Hu, Guang-yue; Miao, Wen-yong; Zhao, Bin; Zheng, Jian; Jiang, Shao-en; Ding, Yong-kun

2016-01-01

Efficient multi-keV x-ray sources can be produced using nanosecond laser pulse-heated middle-Z underdense plasmas generated using gas or foam. Previous experimental results show that an optimal initial target density exists for efficient multi-keV x-ray emission at which the laser ionization wave is supersonic. Here we explore the influence of the laser intensity and the pulse duration on this optimal initial target density via a one-dimensional radiation hydrodynamic simulation. The simulation shows that the optimal initial density is sensitive to both the laser intensity and the pulse duration. However, the speed of the supersonic ionization wave at the end of the laser irradiation is always maintained at 1.5 to 1.7 times that of the ion acoustic wave under the optimal initial density conditions.

Photoacoustic imaging optimization with raw signal deconvolution and empirical mode decomposition

NASA Astrophysics Data System (ADS)

Guo, Chengwen; Wang, Jing; Qin, Yu; Zhan, Hongchen; Yuan, Jie; Cheng, Qian; Wang, Xueding

2018-02-01

Photoacoustic (PA) signal of an ideal optical absorb particle is a single N-shape wave. PA signals of a complicated biological tissue can be considered as the combination of individual N-shape waves. However, the N-shape wave basis not only complicates the subsequent work, but also results in aliasing between adjacent micro-structures, which deteriorates the quality of the final PA images. In this paper, we propose a method to improve PA image quality through signal processing method directly working on raw signals, which including deconvolution and empirical mode decomposition (EMD). During the deconvolution procedure, the raw PA signals are de-convolved with a system dependent point spread function (PSF) which is measured in advance. Then, EMD is adopted to adaptively re-shape the PA signals with two constraints, positive polarity and spectrum consistence. With our proposed method, the built PA images can yield more detail structural information. Micro-structures are clearly separated and revealed. To validate the effectiveness of this method, we present numerical simulations and phantom studies consist of a densely distributed point sources model and a blood vessel model. In the future, our study might hold the potential for clinical PA imaging as it can help to distinguish micro-structures from the optimized images and even measure the size of objects from deconvolved signals.

Analytical investigation of the dynamics of tethered constellations in earth orbit

NASA Technical Reports Server (NTRS)

Lorenzini, Enrico C.; Gullahorn, Gordon E.; Estes, Robert D.

1988-01-01

This Quarterly Report on Tethering in Earth Orbit deals with three topics: (1) Investigation of the propagation of longitudinal and transverse waves along the upper tether. Specifically, the upper tether is modeled as three massive platforms connected by two perfectly elastic continua (tether segments). The tether attachment point to the station is assumed to vibrate both longitudinally and transversely at a given frequency. Longitudinal and transverse waves propagate along the tethers affecting the acceleration levels at the elevator and at the upper platform. The displacement and acceleration frequency-response functions at the elevator and at the upper platform are computed for both longitudinal and transverse waves. An analysis to optimize the damping time of the longitudinal dampers is also carried out in order to select optimal parameters. The analytical evaluation of the performance of tuned vs. detuned longitudinal dampers is also part of this analysis. (2) The use of the Shuttle primary Reaction Control System (RCS) thrusters for blowing away a recoiling broken tether is discussed. A microcomputer system was set up to support this operation. (3) Most of the effort in the tether plasma physics study was devoted to software development. A particle simulation code has been integrated into the Macintosh II computer system and will be utilized for studying the physics of hollow cathodes.

Dynamic optimization and its relation to classical and quantum constrained systems

NASA Astrophysics Data System (ADS)

Contreras, Mauricio; Pellicer, Rely; Villena, Marcelo

2017-08-01

We study the structure of a simple dynamic optimization problem consisting of one state and one control variable, from a physicist's point of view. By using an analogy to a physical model, we study this system in the classical and quantum frameworks. Classically, the dynamic optimization problem is equivalent to a classical mechanics constrained system, so we must use the Dirac method to analyze it in a correct way. We find that there are two second-class constraints in the model: one fix the momenta associated with the control variables, and the other is a reminder of the optimal control law. The dynamic evolution of this constrained system is given by the Dirac's bracket of the canonical variables with the Hamiltonian. This dynamic results to be identical to the unconstrained one given by the Pontryagin equations, which are the correct classical equations of motion for our physical optimization problem. In the same Pontryagin scheme, by imposing a closed-loop λ-strategy, the optimality condition for the action gives a consistency relation, which is associated to the Hamilton-Jacobi-Bellman equation of the dynamic programming method. A similar result is achieved by quantizing the classical model. By setting the wave function Ψ(x , t) =e iS(x , t) in the quantum Schrödinger equation, a non-linear partial equation is obtained for the S function. For the right-hand side quantization, this is the Hamilton-Jacobi-Bellman equation, when S(x , t) is identified with the optimal value function. Thus, the Hamilton-Jacobi-Bellman equation in Bellman's maximum principle, can be interpreted as the quantum approach of the optimization problem.

Optimal spatial filtering and transfer function for SAR ocean wave spectra

NASA Technical Reports Server (NTRS)

Goldfinger, A. D.; Beal, R. C.; Tilley, D. G.

1981-01-01

The Seasat Synthetic Aperture Radar (SAR) has proved to be an instrument of great utility in the sensing of ocean conditions on a global scale. An analysis of oceanographic and atmospheric aspects of Seasat data has shown that the features observed in the imagery are linked to ocean phenomena such as storm sources and their resulting swell systems. However, there remains one central problem which has not been satisfactorily solved to date. This problem is related to the accurate measurement of wind-generated ocean wave spectra. Investigations addressing this problem are currently being conducted. The problem has two parts, including the accurate measurement of the image spectra and the inference of actual surface wave spectra from these measurements. A description is presented of the progress made towards solving the first part of the problem, taking into account a digital rather than optical computation of the image transforms.

Millimeter-wave integrated-horn antennas. I - Theory. II - Experiment

NASA Technical Reports Server (NTRS)

Eleftheriades, George V.; Ali-Ahmad, Walid Y.; Katehi, Linda P. B.; Rebeiz, Gabriel M.

1991-01-01

Full-wave analysis is employed to determine the far-field pattern and input impedance of a dipole-fed horn antenna in a ground plane, and the theoretical results are compared with mm-wave and microwave data. The theoretical work exploits the Green's function corresponding to the horn structure and the method of moments. It is determined that the horn should have 70 sections/wavelength and 50 secondary modes for optimized accuracy, and certain dipole positions can reduce the resonance to zero. The experimentally derived impedance and radiation patterns agree with the constraints developed theoretically. The 70-degree flare-angle horn with selected dipole positions and horn apertures yields good radiation patterns, cross-polarization levels, and resonant dipole impedances. The conclusions are of interest to the development of the horn antennas etched in Si/GaAs for applications to zero-visibility tracking, radio astronomy, plasma diagnostics, and remote sensing.

Numerical Study of Hydrothermal Wave Suppression in Thermocapillary Flow Using a Predictive Control Method

NASA Astrophysics Data System (ADS)

Muldoon, F. H.

2018-04-01

Hydrothermal waves in flows driven by thermocapillary and buoyancy effects are suppressed by applying a predictive control method. Hydrothermal waves arise in the manufacturing of crystals, including the "open boat" crystal growth process, and lead to undesirable impurities in crystals. The open boat process is modeled using the two-dimensional unsteady incompressible Navier-Stokes equations under the Boussinesq approximation and the linear approximation of the surface thermocapillary force. The flow is controlled by a spatially and temporally varying heat flux density through the free surface. The heat flux density is determined by a conjugate gradient optimization algorithm. The gradient of the objective function with respect to the heat flux density is found by solving adjoint equations derived from the Navier-Stokes ones in the Boussinesq approximation. Special attention is given to heat flux density distributions over small free-surface areas and to the maximum admissible heat flux density.

Anti-aliasing Wiener filtering for wave-front reconstruction in the spatial-frequency domain for high-order astronomical adaptive-optics systems.

PubMed

Correia, Carlos M; Teixeira, Joel

2014-12-01

Computationally efficient wave-front reconstruction techniques for astronomical adaptive-optics (AO) systems have seen great development in the past decade. Algorithms developed in the spatial-frequency (Fourier) domain have gathered much attention, especially for high-contrast imaging systems. In this paper we present the Wiener filter (resulting in the maximization of the Strehl ratio) and further develop formulae for the anti-aliasing (AA) Wiener filter that optimally takes into account high-order wave-front terms folded in-band during the sensing (i.e., discrete sampling) process. We employ a continuous spatial-frequency representation for the forward measurement operators and derive the Wiener filter when aliasing is explicitly taken into account. We further investigate and compare to classical estimates using least-squares filters the reconstructed wave-front, measurement noise, and aliasing propagation coefficients as a function of the system order. Regarding high-contrast systems, we provide achievable performance results as a function of an ensemble of forward models for the Shack-Hartmann wave-front sensor (using sparse and nonsparse representations) and compute point-spread-function raw intensities. We find that for a 32×32 single-conjugated AOs system the aliasing propagation coefficient is roughly 60% of the least-squares filters, whereas the noise propagation is around 80%. Contrast improvements of factors of up to 2 are achievable across the field in the H band. For current and next-generation high-contrast imagers, despite better aliasing mitigation, AA Wiener filtering cannot be used as a standalone method and must therefore be used in combination with optical spatial filters deployed before image formation actually takes place.

Remote wave measurements using autonomous mobile robotic systems

NASA Astrophysics Data System (ADS)

Kurkin, Andrey; Zeziulin, Denis; Makarov, Vladimir; Belyakov, Vladimir; Tyugin, Dmitry; Pelinovsky, Efim

2016-04-01

The project covers the development of a technology for monitoring and forecasting the state of the coastal zone environment using radar equipment transported by autonomous mobile robotic systems (AMRS). Sought-after areas of application are the eastern and northern coasts of Russia, where continuous collection of information on topographic changes of the coastal zone and carrying out hydrodynamic measurements in inaccessible to human environment are needed. The intensity of the reflection of waves, received by radar surveillance, is directly related to the height of the waves. Mathematical models and algorithms for processing experimental data (signal selection, spectral analysis, wavelet analysis), recalculation of landwash from data on heights of waves far from the shore, determination of the threshold values of heights of waves far from the shore have been developed. There has been developed the program complex for functioning of the experimental prototype of AMRS, comprising the following modules: data loading module, reporting module, module of georeferencing, data analysis module, monitoring module, hardware control module, graphical user interface. Further work will be connected with carrying out tests of manufactured experimental prototype in conditions of selected routes coastline of Sakhalin Island. Conducting field tests will allow to reveal the shortcomings of development and to identify ways of optimization of the structure and functioning algorithms of AMRS, as well as functioning the measuring equipment. The presented results have been obtained in Nizhny Novgorod State Technical University n.a. R. Alekseev in the framework of the Federal Target Program «Research and development on priority directions of scientific-technological complex of Russia for 2014 - 2020 years» (agreement № 14.574.21.0089 (unique identifier of agreement - RFMEFI57414X0089)).

Optimizing an ELF/VLF Phased Array at HAARP

NASA Astrophysics Data System (ADS)

Fujimaru, S.; Moore, R. C.

2013-12-01

The goal of this study is to maximize the amplitude of 1-5 kHz ELF/VLF waves generated by ionospheric HF heating and measured at a ground-based ELF/VLF receiver. The optimization makes use of experimental observations performed during ELF/VLF wave generation experiments at the High-frequency Active Auroral Research Program (HAARP) Observatory in Gakona, Alaska. During these experiments, the amplitude, phase, and propagation delay of the ELF/VLF waves were carefully measured. The HF beam was aimed at 15 degrees zenith angle in 8 different azimuthal directions, equally spaced in a circle, while broadcasting a 3.25 MHz (X-mode) signal that was amplitude modulated (square wave) with a linear frequency-time chirp between 1 and 5 kHz. The experimental observations are used to provide reference amplitudes, phases, and propagation delays for ELF/VLF waves generated at these specific locations. The presented optimization accounts for the trade-off between duty cycle, heated area, and the distributed nature of the source region in order to construct a "most efficient" phased array. The amplitudes and phases generated by modulated heating at each location are combined in post-processing to find an optimal combination of duty cycle, heating location, and heating order.

Energy harvesting from sea waves with consideration of airy and JONSWAP theory and optimization of energy harvester parameters

NASA Astrophysics Data System (ADS)

Mirab, Hadi; Fathi, Reza; Jahangiri, Vahid; Ettefagh, Mir Mohammad; Hassannejad, Reza

2015-12-01

One of the new methods for powering low-power electronic devices at sea is a wave energy harvesting system. In this method, piezoelectric material is employed to convert the mechanical energy of sea waves into electrical energy. The advantage of this method is based on avoiding a battery charging system. Studies have been done on energy harvesting from sea waves, however, considering energy harvesting with random JONSWAP wave theory, then determining the optimum values of energy harvested is new. This paper does that by implementing the JONSWAP wave model, calculating produced power, and realistically showing that output power is decreased in comparison with the more simple airy wave model. In addition, parameters of the energy harvester system are optimized using a simulated annealing algorithm, yielding increased produced power.

Mass-based design and optimization of wave rotors for gas turbine engine enhancement

NASA Astrophysics Data System (ADS)

Chan, S.; Liu, H.

2017-03-01

An analytic method aiming at mass properties was developed for the preliminary design and optimization of wave rotors. In the present method, we introduce the mass balance principle into the design and thus can predict and optimize the mass qualities as well as the performance of wave rotors. A dedicated least-square method with artificial weighting coefficients was developed to solve the over-constrained system in the mass-based design. This method and the adoption of the coefficients were validated by numerical simulation. Moreover, the problem of fresh air exhaustion (FAE) was put forward and analyzed, and exhaust gas recirculation (EGR) was investigated. Parameter analyses and optimization elucidated which designs would not only achieve the best performance, but also operate with minimum EGR and no FAE.

Topology optimization of two-dimensional elastic wave barriers

NASA Astrophysics Data System (ADS)

Van hoorickx, C.; Sigmund, O.; Schevenels, M.; Lazarov, B. S.; Lombaert, G.

2016-08-01

Topology optimization is a method that optimally distributes material in a given design domain. In this paper, topology optimization is used to design two-dimensional wave barriers embedded in an elastic halfspace. First, harmonic vibration sources are considered, and stiffened material is inserted into a design domain situated between the source and the receiver to minimize wave transmission. At low frequencies, the stiffened material reflects and guides waves away from the surface. At high frequencies, destructive interference is obtained that leads to high values of the insertion loss. To handle harmonic sources at a frequency in a given range, a uniform reduction of the response over a frequency range is pursued. The minimal insertion loss over the frequency range of interest is maximized. The resulting design contains features at depth leading to a reduction of the insertion loss at the lowest frequencies and features close to the surface leading to a reduction at the highest frequencies. For broadband sources, the average insertion loss in a frequency range is optimized. This leads to designs that especially reduce the response at high frequencies. The designs optimized for the frequency averaged insertion loss are found to be sensitive to geometric imperfections. In order to obtain a robust design, a worst case approach is followed.

Comparison of Gravity Wave Temperature Variances from Ray-Based Spectral Parameterization of Convective Gravity Wave Drag with AIRS Observations

NASA Technical Reports Server (NTRS)

Choi, Hyun-Joo; Chun, Hye-Yeong; Gong, Jie; Wu, Dong L.

2012-01-01

The realism of ray-based spectral parameterization of convective gravity wave drag, which considers the updated moving speed of the convective source and multiple wave propagation directions, is tested against the Atmospheric Infrared Sounder (AIRS) onboard the Aqua satellite. Offline parameterization calculations are performed using the global reanalysis data for January and July 2005, and gravity wave temperature variances (GWTVs) are calculated at z = 2.5 hPa (unfiltered GWTV). AIRS-filtered GWTV, which is directly compared with AIRS, is calculated by applying the AIRS visibility function to the unfiltered GWTV. A comparison between the parameterization calculations and AIRS observations shows that the spatial distribution of the AIRS-filtered GWTV agrees well with that of the AIRS GWTV. However, the magnitude of the AIRS-filtered GWTV is smaller than that of the AIRS GWTV. When an additional cloud top gravity wave momentum flux spectrum with longer horizontal wavelength components that were obtained from the mesoscale simulations is included in the parameterization, both the magnitude and spatial distribution of the AIRS-filtered GWTVs from the parameterization are in good agreement with those of the AIRS GWTVs. The AIRS GWTV can be reproduced reasonably well by the parameterization not only with multiple wave propagation directions but also with two wave propagation directions of 45 degrees (northeast-southwest) and 135 degrees (northwest-southeast), which are optimally chosen for computational efficiency.

Offshore remote sensing of the ocean by stereo vision systems

NASA Astrophysics Data System (ADS)

Gallego, Guillermo; Shih, Ping-Chang; Benetazzo, Alvise; Yezzi, Anthony; Fedele, Francesco

2014-05-01

In recent years, remote sensing imaging systems for the measurement of oceanic sea states have attracted renovated attention. Imaging technology is economical, non-invasive and enables a better understanding of the space-time dynamics of ocean waves over an area rather than at selected point locations of previous monitoring methods (buoys, wave gauges, etc.). We present recent progress in space-time measurement of ocean waves using stereo vision systems on offshore platforms, which focus on sea states with wavelengths in the range of 0.01 m to 1 m. Both traditional disparity-based systems and modern elevation-based ones are presented in a variational optimization framework: the main idea is to pose the stereoscopic reconstruction problem of the surface of the ocean in a variational setting and design an energy functional whose minimizer is the desired temporal sequence of wave heights. The functional combines photometric observations as well as spatial and temporal smoothness priors. Disparity methods estimate the disparity between images as an intermediate step toward retrieving the depth of the waves with respect to the cameras, whereas elevation methods estimate the ocean surface displacements directly in 3-D space. Both techniques are used to measure ocean waves from real data collected at offshore platforms in the Black Sea (Crimean Peninsula, Ukraine) and the Northern Adriatic Sea (Venice coast, Italy). Then, the statistical and spectral properties of the resulting oberved waves are analyzed. We show the advantages and disadvantages of the presented stereo vision systems and discuss furure lines of research to improve their performance in critical issues such as the robustness of the camera calibration in spite of undesired variations of the camera parameters or the processing time that it takes to retrieve ocean wave measurements from the stereo videos, which are very large datasets that need to be processed efficiently to be of practical usage. Multiresolution and short-time approaches would improve efficiency and scalability of the techniques so that wave displacements are obtained in feasible times.

Characterization and prediction of the backscattered form function of an immersed cylindrical shell using hybrid fuzzy clustering and bio-inspired algorithms.

PubMed

Agounad, Said; Aassif, El Houcein; Khandouch, Younes; Maze, Gérard; Décultot, Dominique

2018-02-01

The acoustic scattering of a plane wave by an elastic cylindrical shell is studied. A new approach is developed to predict the form function of an immersed cylindrical shell of the radius ratio b/a ('b' is the inner radius and 'a' is the outer radius). The prediction of the backscattered form function is investigated by a combined approach between fuzzy clustering algorithms and bio-inspired algorithms. Four famous fuzzy clustering algorithms: the fuzzy c-means (FCM), the Gustafson-Kessel algorithm (GK), the fuzzy c-regression model (FCRM) and the Gath-Geva algorithm (GG) are combined with particle swarm optimization and genetic algorithm. The symmetric and antisymmetric circumferential waves A, S 0 , A 1 , S 1 and S 2 are investigated in a reduced frequency (k 1 a) range extends over 0.1

Optimization of bump and blowing to control the flow through a transonic compressor blade cascade

NASA Astrophysics Data System (ADS)

Mazaheri, K.; Khatibirad, S.

2018-03-01

Shock control bump (SCB) and blowing are two flow control methods, used here to improve the aerodynamic performance of transonic compressors. Both methods are applied to a NASA rotor 67 blade section and are optimized to minimize the total pressure loss. A continuous adjoint algorithm is used for multi-point optimization of a SCB to improve the aerodynamic performance of the rotor blade section, for a range of operational conditions around its design point. A multi-point and two single-point optimizations are performed in the design and off-design conditions. It is shown that the single-point optimized shapes have the best performance for their respective operating conditions, but the multi-point one has an overall better performance over the whole operating range. An analysis is given regarding how similarly both single- and multi-point optimized SCBs change the wave structure between blade sections resulting in a more favorable flow pattern. Interactions of the SCB with the boundary layer and the wave structure, and its effects on the separation regions are also studied. We have also introduced the concept of blowing for control of shock wave and boundary-layer interaction. A geometrical model is introduced, and the geometrical and physical parameters of blowing are optimized at the design point. The performance improvements of blowing are compared with the SCB. The physical interactions of SCB with the boundary layer and the shock wave are analyzed. The effects of SCB on the wave structure in the flow domain outside the boundary-layer region are investigated. It is shown that the effects of the blowing mechanism are very similar to the SCB.

Digitally Controlled Four Harmonic Buncher for FSU LINAC

NASA Astrophysics Data System (ADS)

Moerland, Daniel S.; Wiedenhoever, Ingo; Baby, Lagy T.; Caussyn, David; Spingler, David

2012-03-01

Florida State University's John D. Fox Superconducting Accelerator Laboratory is operating a Tandem-Linac system for heavy ion beams at energies of 5-10 MeV/u. Recently, the accelerator has been used as the driver for the radioactive beam facility RESOLUT, which poses new demands on its high-intensity performance and time-resolution. These demands motivated us to optimize the RF bunching system and to switch the bunch frequency from 48.5 to 12.125 MHz. We installed a four-harmonic resonant transformer to create 3-4 kV potential oscillations across a pair of wire-mesh grids. This setup is modulating the energy of the beam injected into the tandem accelerator, with the aim to create short bunches of beam particles. Asawtooth-like wave-form is created using the Fourier series method, by combining the basis sinusoidal wave of 12.125MHz and its 3 higher order harmonics, in a manner similar to the systems used at ATLAS [1] and other RF-accelerators. A new aspect of our setup is the use of a digital 1GHz function generator, which allows us to optimize and stabilize the synthesized waveform. The control system was realized using labview and integrated into the recently updated controls of the accelerator. We characterize the bunching quality achievedand discuss the optimization of the bunching wave-form. The bunching system has been successfully used in a number of Linac-experiments performed during 2011.[4pt][1] S. Sharamentov, J. Bogaty, B.E. Clifft, R. Pardo, UPGRADE OF THE ATLAS POSITIVE ION INJECTOR BUNCHING SYSTEM, Proceedings of 2005 Particle Accelerator Conference, Knoxville, Tennessee

Electronic structure and defect properties of hybrid chalcohalides Hg3Q2I2 (Q =S, Se and Te) for radiation detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; He, Yihui; Wessels, Bruce W.; Kanatzidis, Mercouri G.

Heavy metal chalcohalides Hg3Q2I2 (Q =S, Se and Te) have shown significant promise as X-ray and γ-ray detector materials. To assess the fundamental physical properties important for their performance as detectors, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and native defect properties. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Hg3Q2I2 have either indirect (Q =S, Se) or direct (Q =Te) band gaps within 1.9-2.25 range which is optimal for a detector material, and very small electron effective masses (0.19 m0 for Hg3Se2I2) which could result in a good carrier mobility-lifetime product μτ . We further investigated a large set of native defects in the most promising candidate material, Hg3Se2I2, to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are iodine vacancies, mercury vacancies, and selenium vacancies followed by antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

Balancing Power Absorption and Structural Loading for an Asymmetric Heave Wave-Energy Converter in Regular Waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom, Nathan M.; Madhi, Farshad; Yeung, Ronald W.

2016-06-24

The aim of this paper is to maximize the power-to-load ratio of the Berkeley Wedge: a one-degree-of-freedom, asymmetrical, energy-capturing, floating breakwater of high performance that is relatively free of viscosity effects. Linear hydrodynamic theory was used to calculate bounds on the expected time-averaged power (TAP) and corresponding surge restraining force, pitch restraining torque, and power take-off (PTO) control force when assuming that the heave motion of the wave energy converter remains sinusoidal. This particular device was documented to be an almost-perfect absorber if one-degree-of-freedom motion is maintained. The success of such or similar future wave energy converter technologies would requiremore » the development of control strategies that can adapt device performance to maximize energy generation in operational conditions while mitigating hydrodynamic loads in extreme waves to reduce the structural mass and overall cost. This paper formulates the optimal control problem to incorporate metrics that provide a measure of the surge restraining force, pitch restraining torque, and PTO control force. The optimizer must now handle an objective function with competing terms in an attempt to maximize power capture while minimizing structural and actuator loads. A penalty weight is placed on the surge restraining force, pitch restraining torque, and PTO actuation force, thereby allowing the control focus to be placed either on power absorption or load mitigation. Thus, in achieving these goals, a per-unit gain in TAP would not lead to a greater per-unit demand in structural strength, hence yielding a favorable benefit-to-cost ratio. Demonstrative results in the form of TAP, reactive TAP, and the amplitudes of the surge restraining force, pitch restraining torque, and PTO control force are shown for the Berkeley Wedge example.« less

Waves at Navigation Structures

DTIC Science & Technology

2014-10-27

upgrades the Coastal Modeling System’s (CMS) wave model CMS-Wave, a phase-averaged spectral wave model, and BOUSS-2D, a Boussinesq -type nonlinear wave...nearshore wave processes in practical applications. These capabilities facilitate optimization of innovative infrastructure for navigation systems to...navigation systems . The advanced models develop probabilistic engineering design estimates for rehabilitation of coastal structures to evaluate the

Using a shock control bump to improve the performance of an axial compressor blade section

NASA Astrophysics Data System (ADS)

Mazaheri, K.; Khatibirad, S.

2017-03-01

Here, we use numerical analysis to study the effects of a shock control bump (SCB) on the performance of a transonic axial compressor blade section and to optimize its shape and location to improve the compressor performance. A section of the NASA rotor 67 blade is used for this study. Two Bézier curves, each consisting of seven control points, are used to model the suction and pressure surfaces of the blade section. The SCB is modeled with the Hicks-Henne function and, using five design parameters, is added to the suction side. The total pressure loss through a cascade of blade sections is selected as the cost function. A continuous adjoint optimization method is used along with a RANS solver to find a new blade section shape. A grid independence study is performed, and all optimization and flow solver algorithms are validated. Two single-point optimizations are performed in the design condition and in an off-design condition. It is shown that both optimized shapes have overall better performance for both on-design and off-design conditions. An analysis is given regarding how the SCB has changed the wave structure between blade sections resulting in a more favorable flow pattern.

Studies of thermal wave phenomena on the Jovian planets

NASA Technical Reports Server (NTRS)

Deming, Drake

1991-01-01

Ground-based and Voyager observations of Jupiter provided evidence that the tropospheric temperature shows global-scale longitudinal variations which are often wavelike in character. The investigation is presented which is directed toward obtaining additional ground-based data in IR spectral bands whose contribution functions are optimized for specific atmospheric regions, in order to confirm the previous results, and to identify the nature and physical significance of wavelike longitudinal temperature fluctuations on the Jovian planets.

Seismic velocity structure of the crust and upper mantle beneath the Texas-Gulf of Mexico margin from joint inversion of Ps and Sp receiver functions and surface wave dispersion

NASA Astrophysics Data System (ADS)

Agrawal, M.; Pulliam, J.; Sen, M. K.

2013-12-01

The seismic structure beneath Texas Gulf Coast Plain (GCP) is determined via velocity analysis of stacked common conversion point (CCP) Ps and Sp receiver functions and surface wave dispersion. The GCP is a portion of a ocean-continental transition zone, or 'passive margin', where seismic imaging of lithospheric Earth structure via passive seismic techniques has been rare. Seismic data from a temporary array of 22 broadband stations, spaced 16-20 km apart, on a ~380-km-long profile from Matagorda Island, a barrier island in the Gulf of Mexico, to Johnson City, Texas were employed to construct a coherent image of the crust and uppermost mantle. CCP stacking was applied to data from teleseismic earthquakes to enhance the signal-to-noise ratios of converted phases, such as Ps phases. An inaccurate velocity model, used for time-to-depth conversion in CCP stacking, may produce higher errors, especially in a region of substantial lateral velocity variations. An accurate velocity model is therefore essential to constructing high quality depth-domain images. To find accurate velocity P- and S-wave models, we applied a joint modeling approach that searches for best-fitting models via simulated annealing. This joint inversion approach, which we call 'multi objective optimization in seismology' (MOOS), simultaneously models Ps receiver functions, Sp receiver functions and group velocity surface wave dispersion curves after assigning relative weights for each objective function. Weights are computed from the standard deviations of the data. Statistical tools such as the posterior parameter correlation matrix and posterior probability density (PPD) function are used to evaluate the constraints that each data type places on model parameters. They allow us to identify portions of the model that are well or poorly constrained.

Opportunities for shear energy scaling in bulk acoustic wave resonators.

PubMed

Jose, Sumy; Hueting, Raymond J E

2014-10-01

An important energy loss contribution in bulk acoustic wave resonators is formed by so-called shear waves, which are transversal waves that propagate vertically through the devices with a horizontal motion. In this work, we report for the first time scaling of the shear-confined spots, i.e., spots containing a high concentration of shear wave displacement, controlled by the frame region width at the edge of the resonator. We also demonstrate a novel methodology to arrive at an optimum frame region width for spurious mode suppression and shear wave confinement. This methodology makes use of dispersion curves obtained from finite-element method (FEM) eigenfrequency simulations for arriving at an optimum frame region width. The frame region optimization is demonstrated for solidly mounted resonators employing several shear wave optimized reflector stacks. Finally, the FEM simulation results are compared with measurements for resonators with Ta2O5/ SiO2 stacks showing suppression of the spurious modes.

Aerodynamic shape optimization using control theory

NASA Technical Reports Server (NTRS)

Reuther, James

1996-01-01

Aerodynamic shape design has long persisted as a difficult scientific challenge due its highly nonlinear flow physics and daunting geometric complexity. However, with the emergence of Computational Fluid Dynamics (CFD) it has become possible to make accurate predictions of flows which are not dominated by viscous effects. It is thus worthwhile to explore the extension of CFD methods for flow analysis to the treatment of aerodynamic shape design. Two new aerodynamic shape design methods are developed which combine existing CFD technology, optimal control theory, and numerical optimization techniques. Flow analysis methods for the potential flow equation and the Euler equations form the basis of the two respective design methods. In each case, optimal control theory is used to derive the adjoint differential equations, the solution of which provides the necessary gradient information to a numerical optimization method much more efficiently then by conventional finite differencing. Each technique uses a quasi-Newton numerical optimization algorithm to drive an aerodynamic objective function toward a minimum. An analytic grid perturbation method is developed to modify body fitted meshes to accommodate shape changes during the design process. Both Hicks-Henne perturbation functions and B-spline control points are explored as suitable design variables. The new methods prove to be computationally efficient and robust, and can be used for practical airfoil design including geometric and aerodynamic constraints. Objective functions are chosen to allow both inverse design to a target pressure distribution and wave drag minimization. Several design cases are presented for each method illustrating its practicality and efficiency. These include non-lifting and lifting airfoils operating at both subsonic and transonic conditions.

Study of the low energy spectrum of titanium by using QMC methods

NASA Astrophysics Data System (ADS)

Buendía, E.; Caballero, M. A.; Gálvez, F. J.

2018-02-01

We study the ground state and the low energy excited states of Ti. Each variational wave function is a product of a Jastrow correlation factor by a model function obtained within the parameterized optimized effective potential (POEP) framework by using a configuration mixing. Near degeneracy effects between the orbitals 4s and 4p, as well as excitations to the 3d orbital due to the strong competition between 4s and 3d orbitals in transition metal atoms are taken into account. All electron calculations have been carried out by using quantum Monte Carlo techniques, variational and diffusion.

Geometrical optics and optimal transport.

PubMed

Rubinstein, Jacob; Wolansky, Gershon

2017-10-01

The Fermat principle is generalized to a system of rays. It is shown that all the ray mappings that are compatible with two given intensities of a monochromatic wave, measured at two planes, are stationary points of a canonical functional, which is the weighted average of the actions of all the rays. It is further shown that there exist at least two stationary points for this functional, implying that in the geometrical optics regime the phase from intensity problem has inherently more than one solution. The caustic structures of all the possible ray mappings are analyzed. A number of simulations illustrate the theoretical considerations.

A New Class of Highly Accurate Differentiation Schemes Based on the Prolate Spheroidal Wave Functions

DTIC Science & Technology

2011-04-07

predictor - corrector scheme. Such an approach for the solution of time-dependent PDEs, which is some- times referred to as the “method of lines,” is studied...particular, λj = i j |λj |. We define the self -adjoint operator Qc : L 2([−1, 1]) → L2([−1, 1]) by the formula Qc(φ) = 1 π ∫ 1 −1 sin( c (x− t)) x− t φ...Gaussian quadratures for bandlimited functions is to use the Newton-type nonlinear optimization algorithm of [14]. Specifically, for bandlimit c and

Waves at Navigation Structures

DTIC Science & Technology

2015-10-30

upgrades the Coastal Modeling System (CMS) wave models CMS-Wave, a phase- averaged spectral wave model, and BOUSS-2D, a Boussinesq type nonlinear wave...developing WaveNet and TideNet, two Web-based tool systems for wind and wave data access and processing, which provide critical data for USACE project...practical applications, resulting in optimization of navigation system to improve safety, reliability and operations with innovative infrastructures

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

DOE PAGES

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; ...

2017-02-21

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by constructionmore » captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.« less

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

NASA Astrophysics Data System (ADS)

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.

2017-03-01

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

Dynamic load mitigation using dissipative elastic metamaterials with multiple Maxwell-type oscillators

NASA Astrophysics Data System (ADS)

Alamri, Sagr; Li, Bing; Tan, K. T.

2018-03-01

Dissipative elastic metamaterials have attracted increased attention in recent times. This paper presents the development of a dissipative elastic metamaterial with multiple Maxwell-type resonators for stress wave attenuation. The mechanism of the dissipation effect on the vibration characteristics is systematically investigated by mass-spring-damper models with single and dual resonators. Based on the parameter optimization, it is revealed that a broadband wave attenuation region (stopping band) can be obtained by properly utilizing interactions from resonant motions and viscoelastic effects of the Maxwell-type oscillators. The relevant numerical verifications are conducted for various cases, and excellent agreement between the numerical and theoretical frequency response functions is shown. The design of this dissipative metamaterial system is further applied for dynamic load mitigation and blast wave attenuation. Moreover, the transient response in the continuum model is designed and analyzed for more robust design. By virtue of the bandgap merging effect induced by the Maxwell-type damper, the transient blast wave can be almost completely suppressed in the low frequency range. A significantly improved performance of the proposed dissipative metamaterials for stress wave mitigation is verified in both time and frequency domains.

Balancing Power Absorption and Fatigue Loads in Irregular Waves for an Oscillating Surge Wave Energy Converter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom, Nathan M.; Yu, Yi-Hsiang; Wright, Alan D.

The aim of this paper is to describe how to control the power-to-load ratio of a novel wave energy converter (WEC) in irregular waves. The novel WEC that is being developed at the National Renewable Energy Laboratory combines an oscillating surge wave energy converter (OSWEC) with control surfaces as part of the structure; however, this work only considers one fixed geometric configuration. This work extends the optimal control problem so as to not solely maximize the time-averaged power, but to also consider the power-take-off (PTO) torque and foundation forces that arise because of WEC motion. The objective function of themore » controller will include competing terms that force the controller to balance power capture with structural loading. Separate penalty weights were placed on the surge-foundation force and PTO torque magnitude, which allows the controller to be tuned to emphasize either power absorption or load shedding. Results of this study found that, with proper selection of penalty weights, gains in time-averaged power would exceed the gains in structural loading while minimizing the reactive power requirement.« less

Balancing Power Absorption and Fatigue Loads in Irregular Waves for an Oscillating Surge Wave Energy Converter: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom, Nathan M.; Yu, Yi-Hsiang; Wright, Alan D.

The aim of this paper is to describe how to control the power-to-load ratio of a novel wave energy converter (WEC) in irregular waves. The novel WEC that is being developed at the National Renewable Energy Laboratory combines an oscillating surge wave energy converter (OSWEC) with control surfaces as part of the structure; however, this work only considers one fixed geometric configuration. This work extends the optimal control problem so as to not solely maximize the time-averaged power, but to also consider the power-take-off (PTO) torque and foundation forces that arise because of WEC motion. The objective function of themore » controller will include competing terms that force the controller to balance power capture with structural loading. Separate penalty weights were placed on the surge-foundation force and PTO torque magnitude, which allows the controller to be tuned to emphasize either power absorption or load shedding. Results of this study found that, with proper selection of penalty weights, gains in time-averaged power would exceed the gains in structural loading while minimizing the reactive power requirement.« less

Chirped or time modulated excitation compared to short pulses for photoacoustic imaging in acoustic attenuating media

NASA Astrophysics Data System (ADS)

Burgholzer, P.; Motz, C.; Lang, O.; Berer, T.; Huemer, M.

2018-02-01

In photoacoustic imaging, optically generated acoustic waves transport the information about embedded structures to the sample surface. Usually, short laser pulses are used for the acoustic excitation. Acoustic attenuation increases for higher frequencies, which reduces the bandwidth and limits the spatial resolution. One could think of more efficient waveforms than single short pulses, such as pseudo noise codes, chirped, or harmonic excitation, which could enable a higher information-transfer from the samples interior to its surface by acoustic waves. We used a linear state space model to discretize the wave equation, such as the Stoke's equation, but this method could be used for any other linear wave equation. Linear estimators and a non-linear function inversion were applied to the measured surface data, for onedimensional image reconstruction. The proposed estimation method allows optimizing the temporal modulation of the excitation laser such that the accuracy and spatial resolution of the reconstructed image is maximized. We have restricted ourselves to one-dimensional models, as for higher dimensions the one-dimensional reconstruction, which corresponds to the acoustic wave without attenuation, can be used as input for any ultrasound imaging method, such as back-projection or time-reversal method.

Wave function for harmonically confined electrons in time-dependent electric and magnetostatic fields.

PubMed

Zhu, Hong-Ming; Chen, Jin-Wang; Pan, Xiao-Yin; Sahni, Viraht

2014-01-14

We derive via the interaction "representation" the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field-the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement - the uniform electron gas - the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKT wave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide examples of the application of the GKT wave function.

Hierarchical multistage MCMC follow-up of continuous gravitational wave candidates

NASA Astrophysics Data System (ADS)

Ashton, G.; Prix, R.

2018-05-01

Leveraging Markov chain Monte Carlo optimization of the F statistic, we introduce a method for the hierarchical follow-up of continuous gravitational wave candidates identified by wide-parameter space semicoherent searches. We demonstrate parameter estimation for continuous wave sources and develop a framework and tools to understand and control the effective size of the parameter space, critical to the success of the method. Monte Carlo tests of simulated signals in noise demonstrate that this method is close to the theoretical optimal performance.

Tropical Cyclogenesis in a Tropical Wave Critical Layer: Easterly Waves

NASA Technical Reports Server (NTRS)

Dunkerton, T. J.; Montgomery, M. T.; Wang, Z.

2009-01-01

The development of tropical depressions within tropical waves over the Atlantic and eastern Pacific is usually preceded by a "surface low along the wave" as if to suggest a hybrid wave-vortex structure in which flow streamlines not only undulate with the waves, but form a closed circulation in the lower troposphere surrounding the low. This structure, equatorward of the easterly jet axis, is identified herein as the familiar critical layer of waves in shear flow, a flow configuration which arguably provides the simplest conceptual framework for tropical cyclogenesis resulting from tropical waves, their interaction with the mean flow, and with diabatic processes associated with deep moist convection. The recirculating Kelvin cat's eye within the critical layer represents a sweet spot for tropical cyclogenesis in which a proto-vortex may form and grow within its parent wave. A common location for storm development is given by the intersection of the wave's critical latitude and trough axis at the center of the cat's eye, with analyzed vorticity centroid nearby. The wave and vortex live together for a time, and initially propagate at approximately the same speed. In most cases this coupled propagation continues for a few days after a tropical depression is identified. For easterly waves, as the name suggests, the propagation is westward. It is shown that in order to visualize optimally the associated Lagrangian motions, one should view the flow streamlines, or stream function, in a frame of reference translating horizontally with the phase propagation of the parent wave. In this co-moving frame, streamlines are approximately equivalent to particle trajectories. The closed circulation is quasi-stationary, and a dividing streamline separates air within the cat's eye from air outside.

High-frequency Rayleigh-wave method

USGS Publications Warehouse

Xia, J.; Miller, R.D.; Xu, Y.; Luo, Y.; Chen, C.; Liu, J.; Ivanov, J.; Zeng, C.

2009-01-01

High-frequency (???2 Hz) Rayleigh-wave data acquired with a multichannel recording system have been utilized to determine shear (S)-wave velocities in near-surface geophysics since the early 1980s. This overview article discusses the main research results of high-frequency surface-wave techniques achieved by research groups at the Kansas Geological Survey and China University of Geosciences in the last 15 years. The multichannel analysis of surface wave (MASW) method is a non-invasive acoustic approach to estimate near-surface S-wave velocity. The differences between MASW results and direct borehole measurements are approximately 15% or less and random. Studies show that simultaneous inversion with higher modes and the fundamental mode can increase model resolution and an investigation depth. The other important seismic property, quality factor (Q), can also be estimated with the MASW method by inverting attenuation coefficients of Rayleigh waves. An inverted model (S-wave velocity or Q) obtained using a damped least-squares method can be assessed by an optimal damping vector in a vicinity of the inverted model determined by an objective function, which is the trace of a weighted sum of model-resolution and model-covariance matrices. Current developments include modeling high-frequency Rayleigh-waves in near-surface media, which builds a foundation for shallow seismic or Rayleigh-wave inversion in the time-offset domain; imaging dispersive energy with high resolution in the frequency-velocity domain and possibly with data in an arbitrary acquisition geometry, which opens a door for 3D surface-wave techniques; and successfully separating surface-wave modes, which provides a valuable tool to perform S-wave velocity profiling with high-horizontal resolution. ?? China University of Geosciences (Wuhan) and Springer-Verlag GmbH 2009.

Excitation of plasmonic waves in metal-dielectric structures by a laser beam using holography principles

NASA Astrophysics Data System (ADS)

Ignatov, A. I.; Merzlikin, A. M.

2018-03-01

A method for development of gratings for effective excitation of surface plasmonic waves using holography principles has been proposed and theoretically analyzed. For the case of a plasmonic wave in a dielectric layer on metal, the proposed volume hologram is 1.7 times more effective than the simple grating of slits in the dielectric layer with the optimized period and slits' width. The advantage of the hologram over the optimized grating is in the refractive index distribution that accounts phase relationships between an exciting and an excited waves more correctly. The proposed holographic method is universal. As expected, this can be extended for effective excitation of different types of optical surface waves and modes of optical waveguides.

Optimization of WAVE2 complex–induced actin polymerization by membrane-bound IRSp53, PIP3, and Rac

PubMed Central

Suetsugu, Shiro; Kurisu, Shusaku; Oikawa, Tsukasa; Yamazaki, Daisuke; Oda, Atsushi; Takenawa, Tadaomi

2006-01-01

WAVE2 activates the actin-related protein (Arp) 2/3 complex for Rac-induced actin polymerization during lamellipodium formation and exists as a large WAVE2 protein complex with Sra1/PIR121, Nap1, Abi1, and HSPC300. IRSp53 binds to both Rac and Cdc42 and is proposed to link Rac to WAVE2. We found that the knockdown of IRSp53 by RNA interference decreased lamellipodium formation without a decrease in the amount of WAVE2 complex. Localization of WAVE2 at the cell periphery was retained in IRSp53 knockdown cells. Moreover, activated Cdc42 but not Rac weakened the association between WAVE2 and IRSp53. When we measured Arp2/3 activation in vitro, the WAVE2 complex isolated from the membrane fraction of cells was fully active in an IRSp53-dependent manner but WAVE2 isolated from the cytosol was not. Purified WAVE2 and purified WAVE2 complex were activated by IRSp53 in a Rac-dependent manner with PIP3-containing liposomes. Therefore, IRSp53 optimizes the activity of the WAVE2 complex in the presence of activated Rac and PIP3. PMID:16702231

Optimization of WAVE2 complex-induced actin polymerization by membrane-bound IRSp53, PIP(3), and Rac.

PubMed

Suetsugu, Shiro; Kurisu, Shusaku; Oikawa, Tsukasa; Yamazaki, Daisuke; Oda, Atsushi; Takenawa, Tadaomi

2006-05-22

WAVE2 activates the actin-related protein (Arp) 2/3 complex for Rac-induced actin polymerization during lamellipodium formation and exists as a large WAVE2 protein complex with Sra1/PIR121, Nap1, Abi1, and HSPC300. IRSp53 binds to both Rac and Cdc42 and is proposed to link Rac to WAVE2. We found that the knockdown of IRSp53 by RNA interference decreased lamellipodium formation without a decrease in the amount of WAVE2 complex. Localization of WAVE2 at the cell periphery was retained in IRSp53 knockdown cells. Moreover, activated Cdc42 but not Rac weakened the association between WAVE2 and IRSp53. When we measured Arp2/3 activation in vitro, the WAVE2 complex isolated from the membrane fraction of cells was fully active in an IRSp53-dependent manner but WAVE2 isolated from the cytosol was not. Purified WAVE2 and purified WAVE2 complex were activated by IRSp53 in a Rac-dependent manner with PIP(3)-containing liposomes. Therefore, IRSp53 optimizes the activity of the WAVE2 complex in the presence of activated Rac and PIP(3).

The use of multiwavelets for uncertainty estimation in seismic surface wave dispersion.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poppeliers, Christian

This report describes a new single-station analysis method to estimate the dispersion and uncer- tainty of seismic surface waves using the multiwavelet transform. Typically, when estimating the dispersion of a surface wave using only a single seismic station, the seismogram is decomposed into a series of narrow-band realizations using a bank of narrow-band filters. By then enveloping and normalizing the filtered seismograms and identifying the maximum power as a function of frequency, the group velocity can be estimated if the source-receiver distance is known. However, using the filter bank method, there is no robust way to estimate uncertainty. In thismore » report, I in- troduce a new method of estimating the group velocity that includes an estimate of uncertainty. The method is similar to the conventional filter bank method, but uses a class of functions, called Slepian wavelets, to compute a series of wavelet transforms of the data. Each wavelet transform is mathematically similar to a filter bank, however, the time-frequency tradeoff is optimized. By taking multiple wavelet transforms, I form a population of dispersion estimates from which stan- dard statistical methods can be used to estimate uncertainty. I demonstrate the utility of this new method by applying it to synthetic data as well as ambient-noise surface-wave cross-correlelograms recorded by the University of Nevada Seismic Network.« less

Metocean design parameter estimation for fixed platform based on copula functions

NASA Astrophysics Data System (ADS)

Zhai, Jinjin; Yin, Qilin; Dong, Sheng

2017-08-01

Considering the dependent relationship among wave height, wind speed, and current velocity, we construct novel trivariate joint probability distributions via Archimedean copula functions. Total 30-year data of wave height, wind speed, and current velocity in the Bohai Sea are hindcast and sampled for case study. Four kinds of distributions, namely, Gumbel distribution, lognormal distribution, Weibull distribution, and Pearson Type III distribution, are candidate models for marginal distributions of wave height, wind speed, and current velocity. The Pearson Type III distribution is selected as the optimal model. Bivariate and trivariate probability distributions of these environmental conditions are established based on four bivariate and trivariate Archimedean copulas, namely, Clayton, Frank, Gumbel-Hougaard, and Ali-Mikhail-Haq copulas. These joint probability models can maximize marginal information and the dependence among the three variables. The design return values of these three variables can be obtained by three methods: univariate probability, conditional probability, and joint probability. The joint return periods of different load combinations are estimated by the proposed models. Platform responses (including base shear, overturning moment, and deck displacement) are further calculated. For the same return period, the design values of wave height, wind speed, and current velocity obtained by the conditional and joint probability models are much smaller than those by univariate probability. Considering the dependence among variables, the multivariate probability distributions provide close design parameters to actual sea state for ocean platform design.

Particle swarm optimization of the sensitivity of a cryogenic gravitational wave detector

NASA Astrophysics Data System (ADS)

Michimura, Yuta; Komori, Kentaro; Nishizawa, Atsushi; Takeda, Hiroki; Nagano, Koji; Enomoto, Yutaro; Hayama, Kazuhiro; Somiya, Kentaro; Ando, Masaki

2018-06-01

Cryogenic cooling of the test masses of interferometric gravitational wave detectors is a promising way to reduce thermal noise. However, cryogenic cooling limits the incident power to the test masses, which limits the freedom of shaping the quantum noise. Cryogenic cooling also requires short and thick suspension fibers to extract heat, which could result in the worsening of thermal noise. Therefore, careful tuning of multiple parameters is necessary in designing the sensitivity of cryogenic gravitational wave detectors. Here, we propose the use of particle swarm optimization to optimize the parameters of these detectors. We apply it for designing the sensitivity of the KAGRA detector, and show that binary neutron star inspiral range can be improved by 10%, just by retuning seven parameters of existing components. We also show that the sky localization of GW170817-like binaries can be further improved by a factor of 1.6 averaged across the sky. Our results show that particle swarm optimization is useful for designing future gravitational wave detectors with higher dimensionality in the parameter space.

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Full waveform seismic modelling of Chalk Group rocks from the Danish North Sea - implications for velocity analysis

NASA Astrophysics Data System (ADS)

Montazeri, Mahboubeh; Moreau, Julien; Uldall, Anette; Nielsen, Lars

2015-04-01

This study aims at understanding seismic wave propagation in the fine-layered Chalk Group, which constitutes the main reservoir for oil and gas production in the Danish North Sea. The starting point of our analysis is the Nana-1XP exploration well, which shows strong seismic contrasts inside the Chalk Group. For the purposes of seismic waveform modelling, we here assume a one-dimensional model with homogeneous and isotropic layers designed to capture the main fluctuations in petrophysical properties observed in the well logs. The model is representative of the stratigraphic sequences of the area and it illustrates highly contrasting properties of the Chalk Group. Finite-difference (FD) full wave technique, both acoustic and elastic equations are applied to the model. Velocity analysis of seismic data is a crucial step for stacking, multiple suppression, migration, and depth conversion of the seismic record. Semblance analysis of the synthetic seismic records shows strong amplitude peaks outside the expected range for the time interval representing the Chalk Group, especially at the base. The various synthetic results illustrate the occurrence and the impact of different types of waves including multiples, converted waves and refracted waves. The interference of these different wave types with the primary reflections can explain the strong anomalous amplitudes in the semblance plot. In particular, the effect of strongly contrasting thin beds plays an important role in the generation of the high anomalous amplitude values. If these anomalous amplitudes are used to pick the velocities, it would impede proper stacking of the data and may result in sub-optimal migration and depth conversion. Consequently this may lead to erroneous or sub-optimal seismic images of the Chalk Group and the underlying layers. Our results highlight the importance of detailed velocity analysis and proper picking of velocity functions in the Chalk Group intervals. We show that application of standard front mutes in the mid- and far-offset ranges does not significantly improve the results of the standard semblance analysis. These synthetic modelling results could be used as starting points for defining optimized processing flows for the seismic data sets acquired in the study area with the aim of improving the imaging of the Chalk Group.

Optimized two- and three-colour laser pulses for the intense terahertz wave generation

NASA Astrophysics Data System (ADS)

Zhang, Lei; Wang, Guo-Li; Zhou, Xiao-Xin

2016-11-01

Based on the photocurrent model, we perform a theoretical study on the optimization of terahertz (THz) wave emission from argon gas irradiated by the two- and three-colour laser fields. To obtain stronger THz radiation for the given conditions, a genetic algorithm method is applied to search for the optimum laser parameters. For the two-colour field, our optimizations reveal two types of optimal scheme, and each one dominates the THz generation in different regions of intensity ratio for a given total laser intensity. One scheme is the combination of a fundamental laser pulse and its second harmonic, while the other is the fundamental pulse with its fourth harmonic. For each scheme, the optimal intensity ratio and phase delay are obtained. For the three-colour case, our optimization shows that the excellent waveform for the strongest THz radiation is composed of a fundamental laser pulse, and its second, third harmonics, with appropriate intensity ratio and carrier-envelope phase. Such a 3-colour field can generate strong THz radiation comparable with a 10-colour sawtooth wave [Martínez et al., Phys. Rev. Lett. 114, 183901 (2015)]. The physical mechanisms for the enhancement of THz wave emission in gases are also discussed in detail. Our results give helpful guidance for intense THz generation with tabletop femtosecond laser device in experiment.

Approximate optimal tracking control for near-surface AUVs with wave disturbances

NASA Astrophysics Data System (ADS)

Yang, Qing; Su, Hao; Tang, Gongyou

2016-10-01

This paper considers the optimal trajectory tracking control problem for near-surface autonomous underwater vehicles (AUVs) in the presence of wave disturbances. An approximate optimal tracking control (AOTC) approach is proposed. Firstly, a six-degrees-of-freedom (six-DOF) AUV model with its body-fixed coordinate system is decoupled and simplified and then a nonlinear control model of AUVs in the vertical plane is given. Also, an exosystem model of wave disturbances is constructed based on Hirom approximation formula. Secondly, the time-parameterized desired trajectory which is tracked by the AUV's system is represented by the exosystem. Then, the coupled two-point boundary value (TPBV) problem of optimal tracking control for AUVs is derived from the theory of quadratic optimal control. By using a recently developed successive approximation approach to construct sequences, the coupled TPBV problem is transformed into a problem of solving two decoupled linear differential sequences of state vectors and adjoint vectors. By iteratively solving the two equation sequences, the AOTC law is obtained, which consists of a nonlinear optimal feedback item, an expected output tracking item, a feedforward disturbances rejection item, and a nonlinear compensatory term. Furthermore, a wave disturbances observer model is designed in order to solve the physically realizable problem. Simulation is carried out by using the Remote Environmental Unit (REMUS) AUV model to demonstrate the effectiveness of the proposed algorithm.

Finite volume treatment of dispersion-relation-preserving and optimized prefactored compact schemes for wave propagation

NASA Astrophysics Data System (ADS)

Popescu, Mihaela; Shyy, Wei; Garbey, Marc

2005-12-01

In developing suitable numerical techniques for computational aero-acoustics, the dispersion-relation-preserving (DRP) scheme by Tam and co-workers and the optimized prefactored compact (OPC) scheme by Ashcroft and Zhang have shown desirable properties of reducing both dissipative and dispersive errors. These schemes, originally based on the finite difference, attempt to optimize the coefficients for better resolution of short waves with respect to the computational grid while maintaining pre-determined formal orders of accuracy. In the present study, finite volume formulations of both schemes are presented to better handle the nonlinearity and complex geometry encountered in many engineering applications. Linear and nonlinear wave equations, with and without viscous dissipation, have been adopted as the test problems. Highlighting the principal characteristics of the schemes and utilizing linear and nonlinear wave equations with different wavelengths as the test cases, the performance of these approaches is documented. For the linear wave equation, there is no major difference between the DRP and OPC schemes. For the nonlinear wave equations, the finite volume version of both DRP and OPC schemes offers substantially better solutions in regions of high gradient or discontinuity.

Development of full wave code for modeling RF fields in hot non-uniform plasmas

NASA Astrophysics Data System (ADS)

Zhao, Liangji; Svidzinski, Vladimir; Spencer, Andrew; Kim, Jin-Soo

2016-10-01

FAR-TECH, Inc. is developing a full wave RF modeling code to model RF fields in fusion devices and in general plasma applications. As an important component of the code, an adaptive meshless technique is introduced to solve the wave equations, which allows resolving plasma resonances efficiently and adapting to the complexity of antenna geometry and device boundary. The computational points are generated using either a point elimination method or a force balancing method based on the monitor function, which is calculated by solving the cold plasma dispersion equation locally. Another part of the code is the conductivity kernel calculation, used for modeling the nonlocal hot plasma dielectric response. The conductivity kernel is calculated on a coarse grid of test points and then interpolated linearly onto the computational points. All the components of the code are parallelized using MPI and OpenMP libraries to optimize the execution speed and memory. The algorithm and the results of our numerical approach to solving 2-D wave equations in a tokamak geometry will be presented. Work is supported by the U.S. DOE SBIR program.

VISIR-I: small vessels, least-time nautical routes using wave forecasts

NASA Astrophysics Data System (ADS)

Mannarini, G.; Pinardi, N.; Coppini, G.; Oddo, P.; Iafrati, A.

2015-09-01

A new numerical model for the on-demand computation of optimal ship routes based on sea-state forecasts has been developed. The model, named VISIR (discoVerIng Safe and effIcient Routes) is designed to support decision-makers when planning a marine voyage. The first version of the system, VISIR-I, considers medium and small motor vessels with lengths of up to a few tens of meters and a displacement hull. The model is made up of three components: the route optimization algorithm, the mechanical model of the ship, and the environmental fields. The optimization algorithm is based on a graph-search method with time-dependent edge weights. The algorithm is also able to compute a voluntary ship speed reduction. The ship model accounts for calm water and added wave resistance by making use of just the principal particulars of the vessel as input parameters. The system also checks the optimal route for parametric roll, pure loss of stability, and surfriding/broaching-to hazard conditions. Significant wave height, wave spectrum peak period, and wave direction forecast fields are employed as an input. Examples of VISIR-I routes in the Mediterranean Sea are provided. The optimal route may be longer in terms of miles sailed and yet it is faster and safer than the geodetic route between the same departure and arrival locations. Route diversions result from the safety constraints and the fact that the algorithm takes into account the full temporal evolution and spatial variability of the environmental fields.

Extended Salecker-Wigner formula for optimal accuracy in reading a clock via a massive signal particle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kudaka, Shoju; Matsumoto, Shuichi

2007-07-15

In order to acquire an extended Salecker-Wigner formula from which to derive the optimal accuracy in reading a clock with a massive particle as the signal, von Neumann's classical measurement is employed, by which simultaneously both position and momentum of the signal particle can be measured approximately. By an appropriate selection of wave function for the initial state of the composite system (a clock and a signal particle), the formula is derived accurately. Valid ranges of the running time of a clock with a given optimal accuracy are also given. The extended formula means that contrary to the Salecker-Wigner formulamore » there exists the possibility of a higher accuracy of time measurement, even if the mass of the clock is very small.« less

Spin excitations in optimally P-doped BaFe 2 ( As 0.7 P 0.3 ) 2 superconductor

DOE PAGES

Hu, Ding; Yin, Zhiping; Zhang, Wenliang; ...

2016-09-02

We use inelastic neutron scattering to study temperature and energy dependence of spin excitations in optimally P-doped BaFe 2(As 0:7P 0:3) 2 superconductor (T c = 30 K) throughout the Brillouin zone. In the undoped state, spin waves and paramagnetic spin excitations of BaFe 2As 2 stem from antiferromagnetic (AF) ordering wave vector QAF = ( 1; 0) and peaks near zone boundary at ( 1; 1) around 180 meV. Replacing 30% As by smaller P to induce superconductivity, low-energy spin excitations of BaFe 2(As 0:7P 0:3) 2 form a resonance in the superconducting state and high-energy spin excitations nowmore » peaks around 220 meV near ( 1; 1). These results are consistent with calculations from a combined density functional theory and dynamical mean field theory, and suggest that the decreased average pnictogen height in BaFe 2(As 0:7P 0:3) 2 reduces the strength of electron correlations and increases the effective bandwidth of magnetic excitations.« less

Effects of ship-induced waves on aquatic ecosystems.

PubMed

Gabel, Friederike; Lorenz, Stefan; Stoll, Stefan

2017-12-01

Most larger water bodies worldwide are used for navigation, and the intensity of commercial and recreational navigation is expected to further increase. Navigation profoundly affects aquatic ecosystems. To facilitate navigation, rivers are trained and developed, and the direct effects of navigation include chemical and biological impacts (e.g., inputs of toxic substances and dispersal of non-native species, respectively). Furthermore, propagating ships create hydrodynamic alterations, often simply summarized as waves. Although ship-induced waves are recognized as influential stressors, knowledge on their effects is poorly synthesized. We present here a review on the effects of ship-induced waves on the structure, function and services of aquatic ecosystems based on more than 200 peer reviewed publications and technical reports. Ship-induced waves act at multiple organizational levels and different spatial and temporal scales. All the abiotic and biotic components of aquatic ecosystems are affected, from the sediment and nutrient budget to the planktonic, benthic and fish communities. We highlight how the effects of ship-induced waves cascade through ecosystems and how different effects interact and feed back into the ecosystem finally leading to altered ecosystem services and human health effects. Based on this synthesis of wave effects, we discuss strategies for mitigation. This may help to develop scientifically based and target-oriented management plans for navigational waters that optimize abiotic and biotic integrity and their ecosystem services and uses. Copyright © 2017 Elsevier B.V. All rights reserved.

Inverse procedure for simultaneous evaluation of viscosity and density of Newtonian liquids from dispersion curves of Love waves

NASA Astrophysics Data System (ADS)

Kiełczyński, P.; Szalewski, M.; Balcerzak, A.

2014-07-01

Simultaneous determination of the viscosity and density of liquids is of great importance in the monitoring of technological processes in the chemical, petroleum, and pharmaceutical industry, as well as in geophysics. In this paper, the authors present the application of Love waves for simultaneous inverse determination of the viscosity and density of liquids. The inversion procedure is based on measurements of the dispersion curves of phase velocity and attenuation of ultrasonic Love waves. The direct problem of the Love wave propagation in a layered waveguide covered by a viscous liquid was formulated and solved. Love waves propagate in an elastic layered waveguide covered on its surface with a viscous (Newtonian) liquid. The inverse problem is formulated as an optimization problem with appropriately constructed objective function that depends on the material properties of an elastic waveguide of the Love wave, material parameters of a liquid (i.e., viscosity and density), and the experimental data. The results of numerical calculations show that Love waves can be efficiently applied to determine simultaneously the physical properties of liquids (i.e., viscosity and density). Sensors based on this method can be very attractive for industrial applications to monitor on-line the parameters (density and viscosity) of process liquid during the course of technological processes, e.g., in polymer industry.

Alternative ground states enable pathway switching in biological electron transfer

DOE PAGES

Abriata, Luciano A.; Alvarez-Paggi, Damian; Ledesma, Gabirela N.; ...

2012-10-10

Electron transfer is the simplest chemical reaction and constitutes the basis of a large variety of biological processes, such as photosynthesis and cellular respiration. Nature has evolved specific proteins and cofactors for these functions. The mechanisms optimizing biological electron transfer have been matter of intense debate, such as the role of the protein milieu between donor and acceptor sites. Here we propose a mechanism regulating long-range electron transfer in proteins. Specifically, we report a spectroscopic, electrochemical, and theoretical study on WT and single-mutant CuA redox centers from Thermus thermophilus, which shows that thermal fluctuations may populate two alternative ground-state electronicmore » wave functions optimized for electron entry and exit, respectively, through two different and nearly perpendicular pathways. In conclusion, these findings suggest a unique role for alternative or “invisible” electronic ground states in directional electron transfer. Moreover, it is shown that this energy gap and, therefore, the equilibrium between ground states can be fine-tuned by minor perturbations, suggesting alternative ways through which protein–protein interactions and membrane potential may optimize and regulate electron–proton energy transduction.« less

Subwavelength elastic joints connecting torsional waveguides to maximize the power transmission coefficient

NASA Astrophysics Data System (ADS)

Lee, Joong Seok; Lee, Il Kyu; Seung, Hong Min; Lee, Jun Kyu; Kim, Yoon Young

2017-03-01

Joints with slowly varying tapered shapes, such as linear or exponential profiles, are known to transmit incident wave power efficiently between two waveguides with dissimilar impedances. This statement is valid only when the considered joint length is longer than the wavelengths of the incident waves. When the joint length is shorter than the wavelengths, however, appropriate shapes of such subwavelength joints for efficient power transmission have not been explored much. In this work, considering one-dimensional torsional wave motion in a cylindrical elastic waveguide system, optimal shapes or radial profiles of a subwavelength joint maximizing the power transmission coefficient are designed by a gradient-based optimization formulation. The joint is divided into a number of thin disk elements using the transfer matrix approach and optimal radii of the disks are determined by iterative shape optimization processes for several single or bands of wavenumbers. Due to the subwavelength constraint, the optimized joint profiles were found to be considerably different from the slowly varying tapered shapes. Specifically, for bands of wavenumbers, peculiar gourd-like shapes were obtained as optimal shapes to maximize the power transmission coefficient. Numerical results from the proposed optimization formulation were also experimentally realized to verify the validity of the present designs.

Determination of the Lowest-Energy States for the Model Distribution of Trained Restricted Boltzmann Machines Using a 1000 Qubit D-Wave 2X Quantum Computer.

PubMed

Koshka, Yaroslav; Perera, Dilina; Hall, Spencer; Novotny, M A

2017-07-01

The possibility of using a quantum computer D-Wave 2X with more than 1000 qubits to determine the global minimum of the energy landscape of trained restricted Boltzmann machines is investigated. In order to overcome the problem of limited interconnectivity in the D-Wave architecture, the proposed RBM embedding combines multiple qubits to represent a particular RBM unit. The results for the lowest-energy (the ground state) and some of the higher-energy states found by the D-Wave 2X were compared with those of the classical simulated annealing (SA) algorithm. In many cases, the D-Wave machine successfully found the same RBM lowest-energy state as that found by SA. In some examples, the D-Wave machine returned a state corresponding to one of the higher-energy local minima found by SA. The inherently nonperfect embedding of the RBM into the Chimera lattice explored in this work (i.e., multiple qubits combined into a single RBM unit were found not to be guaranteed to be all aligned) and the existence of small, persistent biases in the D-Wave hardware may cause a discrepancy between the D-Wave and the SA results. In some of the investigated cases, introduction of a small bias field into the energy function or optimization of the chain-strength parameter in the D-Wave embedding successfully addressed difficulties of the particular RBM embedding. With further development of the D-Wave hardware, the approach will be suitable for much larger numbers of RBM units.

Effects of cluster-shell competition and BCS-like pairing in 12C

NASA Astrophysics Data System (ADS)

Matsuno, H.; Itagaki, N.

2017-12-01

The antisymmetrized quasi-cluster model (AQCM) was proposed to describe α-cluster and jj-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters, R representing the distance between α clusters and Λ describing the breaking of α clusters, and the contribution of the spin-orbit interaction, very important in the jj-coupling shell model, can be taken into account starting with the α-cluster model wave function. Not only the closure configurations of the major shells but also the subclosure configurations of the jj-coupling shell model can be described starting with the α-cluster model wave functions; however, the particle-hole excitations of single particles have not been fully established yet. In this study we show that the framework of AQCM can be extended even to the states with the character of single-particle excitations. For ^{12}C, two-particle-two-hole (2p2h) excitations from the subclosure configuration of 0p_{3/2} corresponding to a BCS-like pairing are described, and these shell model states are coupled with the three α-cluster model wave functions. The correlation energy from the optimal configuration can be estimated not only in the cluster part but also in the shell model part. We try to pave the way to establish a generalized description of the nuclear structure.

On The Dynamics and Design of a Two-body Wave Energy Converter

NASA Astrophysics Data System (ADS)

Liang, Changwei; Zuo, Lei

2016-09-01

A two-body wave energy converter oscillating in heave is studied in this paper. The energy is extracted through the relative motion between the floating and submerged bodies. A linearized model in the frequency domain is adopted to study the dynamics of such a two-body system with consideration of both the viscous damping and the hydrodynamic damping. The closed form solution of the maximum absorption power and corresponding power take-off parameters are obtained. The suboptimal and optimal designs for a two-body system are proposed based on the closed form solution. The physical insight of the optimal design is to have one of the damped natural frequencies of the two body system the same as, or as close as possible to, the excitation frequency. A case study is conducted to investigate the influence of the submerged body on the absorption power of a two-body system subjected to suboptimal and optimal design under regular and irregular wave excitations. It is found that the absorption power of the two-body system can be significantly higher than that of the single body system with the same floating buoy in both regular and irregular waves. In regular waves, it is found that the mass of the submerged body should be designed with an optimal value in order to achieve the maximum absorption power for the given floating buoy. The viscous damping on the submerged body should be as small as possible for a given mass in both regular and irregular waves.

Traveling waves in an optimal velocity model of freeway traffic.

PubMed

Berg, P; Woods, A

2001-03-01

Car-following models provide both a tool to describe traffic flow and algorithms for autonomous cruise control systems. Recently developed optimal velocity models contain a relaxation term that assigns a desirable speed to each headway and a response time over which drivers adjust to optimal velocity conditions. These models predict traffic breakdown phenomena analogous to real traffic instabilities. In order to deepen our understanding of these models, in this paper, we examine the transition from a linear stable stream of cars of one headway into a linear stable stream of a second headway. Numerical results of the governing equations identify a range of transition phenomena, including monotonic and oscillating travelling waves and a time- dependent dispersive adjustment wave. However, for certain conditions, we find that the adjustment takes the form of a nonlinear traveling wave from the upstream headway to a third, intermediate headway, followed by either another traveling wave or a dispersive wave further downstream matching the downstream headway. This intermediate value of the headway is selected such that the nonlinear traveling wave is the fastest stable traveling wave which is observed to develop in the numerical calculations. The development of these nonlinear waves, connecting linear stable flows of two different headways, is somewhat reminiscent of stop-start waves in congested flow on freeways. The different types of adjustments are classified in a phase diagram depending on the upstream and downstream headway and the response time of the model. The results have profound consequences for autonomous cruise control systems. For an autocade of both identical and different vehicles, the control system itself may trigger formations of nonlinear, steep wave transitions. Further information is available [Y. Sugiyama, Traffic and Granular Flow (World Scientific, Singapore, 1995), p. 137].

Traveling waves in an optimal velocity model of freeway traffic

NASA Astrophysics Data System (ADS)

Berg, Peter; Woods, Andrew

2001-03-01

Car-following models provide both a tool to describe traffic flow and algorithms for autonomous cruise control systems. Recently developed optimal velocity models contain a relaxation term that assigns a desirable speed to each headway and a response time over which drivers adjust to optimal velocity conditions. These models predict traffic breakdown phenomena analogous to real traffic instabilities. In order to deepen our understanding of these models, in this paper, we examine the transition from a linear stable stream of cars of one headway into a linear stable stream of a second headway. Numerical results of the governing equations identify a range of transition phenomena, including monotonic and oscillating travelling waves and a time- dependent dispersive adjustment wave. However, for certain conditions, we find that the adjustment takes the form of a nonlinear traveling wave from the upstream headway to a third, intermediate headway, followed by either another traveling wave or a dispersive wave further downstream matching the downstream headway. This intermediate value of the headway is selected such that the nonlinear traveling wave is the fastest stable traveling wave which is observed to develop in the numerical calculations. The development of these nonlinear waves, connecting linear stable flows of two different headways, is somewhat reminiscent of stop-start waves in congested flow on freeways. The different types of adjustments are classified in a phase diagram depending on the upstream and downstream headway and the response time of the model. The results have profound consequences for autonomous cruise control systems. For an autocade of both identical and different vehicles, the control system itself may trigger formations of nonlinear, steep wave transitions. Further information is available [Y. Sugiyama, Traffic and Granular Flow (World Scientific, Singapore, 1995), p. 137].

On the ground state of Yang-Mills theory

NASA Astrophysics Data System (ADS)

Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.

2011-08-01

We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.

Design and construction of a spectrometer facility and experiment for intermediate energy proton scattering on helium. [Wave functions, preliminary experimental techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rolfe, R.M.

1976-12-01

The goal of the research was to investigate proton scattering on nuclei at intermediate energies and in particular to investigate proton scattering on helium. A theoretical investigation of the helium nucleus and the nature of the intermediate energy interaction, design and optimization of an energy-loss spectrometer facility for proton-nucleus scattering, and the unique superfluid helium target and experimental design are discussed.

Method for generating a plasma wave to accelerate electrons

DOEpatents

Umstadter, D.; Esarey, E.; Kim, J.K.

1997-06-10

The invention provides a method and apparatus for generating large amplitude nonlinear plasma waves, driven by an optimized train of independently adjustable, intense laser pulses. In the method, optimal pulse widths, interpulse spacing, and intensity profiles of each pulse are determined for each pulse in a series of pulses. A resonant region of the plasma wave phase space is found where the plasma wave is driven most efficiently by the laser pulses. The accelerator system of the invention comprises several parts: the laser system, with its pulse-shaping subsystem; the electron gun system, also called beam source, which preferably comprises photo cathode electron source and RF-LINAC accelerator; electron photo-cathode triggering system; the electron diagnostics; and the feedback system between the electron diagnostics and the laser system. The system also includes plasma source including vacuum chamber, magnetic lens, and magnetic field means. The laser system produces a train of pulses that has been optimized to maximize the axial electric field amplitude of the plasma wave, and thus the electron acceleration, using the method of the invention. 21 figs.

An Optimal Image-Based Method for Identification of Acoustic Emission (AE) Sources in Plate-Like Structures Using a Lead Zirconium Titanate (PZT) Sensor Array.

PubMed

Yan, Gang; Zhou, Li

2018-02-21

This paper proposes an innovative method for identifying the locations of multiple simultaneous acoustic emission (AE) events in plate-like structures from the view of image processing. By using a linear lead zirconium titanate (PZT) sensor array to record the AE wave signals, a reverse-time frequency-wavenumber (f-k) migration is employed to produce images displaying the locations of AE sources by back-propagating the AE waves. Lamb wave theory is included in the f-k migration to consider the dispersive property of the AE waves. Since the exact occurrence time of the AE events is usually unknown when recording the AE wave signals, a heuristic artificial bee colony (ABC) algorithm combined with an optimal criterion using minimum Shannon entropy is used to find the image with the identified AE source locations and occurrence time that mostly approximate the actual ones. Experimental studies on an aluminum plate with AE events simulated by PZT actuators are performed to validate the applicability and effectiveness of the proposed optimal image-based AE source identification method.

An Optimal Image-Based Method for Identification of Acoustic Emission (AE) Sources in Plate-Like Structures Using a Lead Zirconium Titanate (PZT) Sensor Array

PubMed Central

Zhou, Li

2018-01-01

This paper proposes an innovative method for identifying the locations of multiple simultaneous acoustic emission (AE) events in plate-like structures from the view of image processing. By using a linear lead zirconium titanate (PZT) sensor array to record the AE wave signals, a reverse-time frequency-wavenumber (f-k) migration is employed to produce images displaying the locations of AE sources by back-propagating the AE waves. Lamb wave theory is included in the f-k migration to consider the dispersive property of the AE waves. Since the exact occurrence time of the AE events is usually unknown when recording the AE wave signals, a heuristic artificial bee colony (ABC) algorithm combined with an optimal criterion using minimum Shannon entropy is used to find the image with the identified AE source locations and occurrence time that mostly approximate the actual ones. Experimental studies on an aluminum plate with AE events simulated by PZT actuators are performed to validate the applicability and effectiveness of the proposed optimal image-based AE source identification method. PMID:29466310

Method for generating a plasma wave to accelerate electrons

DOEpatents

Umstadter, Donald; Esarey, Eric; Kim, Joon K.

1997-01-01

The invention provides a method and apparatus for generating large amplitude nonlinear plasma waves, driven by an optimized train of independently adjustable, intense laser pulses. In the method, optimal pulse widths, interpulse spacing, and intensity profiles of each pulse are determined for each pulse in a series of pulses. A resonant region of the plasma wave phase space is found where the plasma wave is driven most efficiently by the laser pulses. The accelerator system of the invention comprises several parts: the laser system, with its pulse-shaping subsystem; the electron gun system, also called beam source, which preferably comprises photo cathode electron source and RF-LINAC accelerator; electron photo-cathode triggering system; the electron diagnostics; and the feedback system between the electron diagnostics and the laser system. The system also includes plasma source including vacuum chamber, magnetic lens, and magnetic field means. The laser system produces a train of pulses that has been optimized to maximize the axial electric field amplitude of the plasma wave, and thus the electron acceleration, using the method of the invention.

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.

PubMed

Alecu, I M; Zheng, Jingjing; Zhao, Yan; Truhlar, Donald G

2010-09-14

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies and zero-point energies have been determined for 145 electronic model chemistries, including 119 based on approximate functionals depending on occupied orbitals, 19 based on single-level wave function theory, three based on the neglect-of-diatomic-differential-overlap, two based on doubly hybrid density functional theory, and two based on multicoefficient correlation methods. Forty of the scale factors are obtained from large databases, which are also used to derive two universal scale factor ratios that can be used to interconvert between scale factors optimized for various properties, enabling the derivation of three key scale factors at the effort of optimizing only one of them. A reduced scale factor optimization model is formulated in order to further reduce the cost of optimizing scale factors, and the reduced model is illustrated by using it to obtain 105 additional scale factors. Using root-mean-square errors from the values in the large databases, we find that scaling reduces errors in zero-point energies by a factor of 2.3 and errors in fundamental vibrational frequencies by a factor of 3.0, but it reduces errors in harmonic vibrational frequencies by only a factor of 1.3. It is shown that, upon scaling, the balanced multicoefficient correlation method based on coupled cluster theory with single and double excitations (BMC-CCSD) can lead to very accurate predictions of vibrational frequencies. With a polarized, minimally augmented basis set, the density functionals with zero-point energy scale factors closest to unity are MPWLYP1M (1.009), τHCTHhyb (0.989), BB95 (1.012), BLYP (1.013), BP86 (1.014), B3LYP (0.986), MPW3LYP (0.986), and VSXC (0.986).

Optimizing detection and analysis of slow waves in sleep EEG.

PubMed

Mensen, Armand; Riedner, Brady; Tononi, Giulio

2016-12-01

Analysis of individual slow waves in EEG recording during sleep provides both greater sensitivity and specificity compared to spectral power measures. However, parameters for detection and analysis have not been widely explored and validated. We present a new, open-source, Matlab based, toolbox for the automatic detection and analysis of slow waves; with adjustable parameter settings, as well as manual correction and exploration of the results using a multi-faceted visualization tool. We explore a large search space of parameter settings for slow wave detection and measure their effects on a selection of outcome parameters. Every choice of parameter setting had some effect on at least one outcome parameter. In general, the largest effect sizes were found when choosing the EEG reference, type of canonical waveform, and amplitude thresholding. Previously published methods accurately detect large, global waves but are conservative and miss the detection of smaller amplitude, local slow waves. The toolbox has additional benefits in terms of speed, user-interface, and visualization options to compare and contrast slow waves. The exploration of parameter settings in the toolbox highlights the importance of careful selection of detection METHODS: The sensitivity and specificity of the automated detection can be improved by manually adding or deleting entire waves and or specific channels using the toolbox visualization functions. The toolbox standardizes the detection procedure, sets the stage for reliable results and comparisons and is easy to use without previous programming experience. Copyright © 2016 Elsevier B.V. All rights reserved.

A novel design for passive misscromixers based on topology optimization method.

PubMed

Chen, Xueye; Li, Tiechuan

2016-08-01

In this paper, a series of novel passive micromixers, called topological micromixers with reversed flow (TMRFX), are proposed. The reversed flow in the microchannels can enhance chaotic advection and produce better mixing performance. Therefore the maximum of reversed flow is chosen as the objective function of the topology optimization problem. Because the square-wave unit is easier to fabricate and have better mixing performance than many other serpentine micromixers, square-wave structure becomes the original geometry structure. By simulating analysis, the series of TMRFX, namely TMRF, TMRF0.75, TMRF0.5, TMRF0.25, mix better than the square-wave micromixer at various Reynolds numbers (Re), but pressure drops of TMRFX are much higher. Lots of intensive numerical simulations are conducted to prove that TMRF and TMRF0.75 have remarkable advantages on mixing over other micromixers at various Re. The mixing performance of TMRF0.75 is similar to TMRF's. What's more, TMRF have a larger pressure drop than TMRF0.75, which means that TMRF have taken more energy than TMRF0.75. For a wide range of Re (Re ≤ 0.1 and Re ≥ 10), TMRF0.75 delivers a great performance and the mixing efficiency is greater than 95 %. Even in the range of 0.1-10 for the Re, the mixing efficiency of TMRF0.75 is higher than 85 %.

Analysis and optimization of Love wave liquid sensors.

PubMed

Jakoby, B; Vellekoop, M J

1998-01-01

Love wave sensors are highly sensitive microacoustic devices, which are well suited for liquid sensing applications thanks to the shear polarization of the wave. The sensing mechanism thereby relies on the mechanical (or acoustic) interaction of the device with the liquid. The successful utilization of Love wave devices for this purpose requires proper shielding to avoid unwanted electric interaction of the liquid with the wave and the transducers. In this work we describe the effects of this electric interaction and the proper design of a shield to prevent it. We present analysis methods, which illustrate the impact of the interaction and which help to obtain an optimized design of the proposed shield. We also present experimental results for devices that have been fabricated according to these design rules.

Efficient Calculation of Exact Exchange Within the Quantum Espresso Software Package

NASA Astrophysics Data System (ADS)

Barnes, Taylor; Kurth, Thorsten; Carrier, Pierre; Wichmann, Nathan; Prendergast, David; Kent, Paul; Deslippe, Jack

Accurate simulation of condensed matter at the nanoscale requires careful treatment of the exchange interaction between electrons. In the context of plane-wave DFT, these interactions are typically represented through the use of approximate functionals. Greater accuracy can often be obtained through the use of functionals that incorporate some fraction of exact exchange; however, evaluation of the exact exchange potential is often prohibitively expensive. We present an improved algorithm for the parallel computation of exact exchange in Quantum Espresso, an open-source software package for plane-wave DFT simulation. Through the use of aggressive load balancing and on-the-fly transformation of internal data structures, our code exhibits speedups of approximately an order of magnitude for practical calculations. Additional optimizations are presented targeting the many-core Intel Xeon-Phi ``Knights Landing'' architecture, which largely powers NERSC's new Cori system. We demonstrate the successful application of the code to difficult problems, including simulation of water at a platinum interface and computation of the X-ray absorption spectra of transition metal oxides.

Broadband and Wide Field-of-view Plasmonic Metasurface-enabled Waveplates

PubMed Central

Jiang, Zhi Hao; Lin, Lan; Ma, Ding; Yun, Seokho; Werner, Douglas H.; Liu, Zhiwen; Mayer, Theresa S.

2014-01-01

Quasi two-dimensional metasurfaces composed of subwavelength nanoresonator arrays can dramatically alter the properties of light in an ultra-thin planar geometry, enabling new optical functions such as anomalous reflection and refraction, polarization filtering, and wavefront modulation. However, previous metasurface-based nanostructures suffer from low efficiency, narrow bandwidth and/or limited field-of-view due to their operation near the plasmonic resonance. Here we demonstrate plasmonic metasurface-based nanostructures for high-efficiency, angle-insensitive polarization transformation over a broad octave-spanning bandwidth. The structures are realized by optimizing the anisotropic response of an array of strongly coupled nanorod resonators to tailor the interference of light at the subwavelength scale. Nanofabricated reflective half-wave and quarter-wave plates designed using this approach have measured polarization conversion ratios and reflection magnitudes greater than 92% over a broad wavelength range from 640 to 1290 nm and a wide field-of-view up to ±40°. This work outlines a versatile strategy to create metasurface-based photonics with diverse optical functionalities. PMID:25524830

Ionospheric gravity wave measurements with the USU dynasonde

NASA Technical Reports Server (NTRS)

Berkey, Frank T.; Deng, Jun Yuan

1992-01-01

A method for the measurement of ionospheric Gravity Wave (GW) using the USU Dynasonde is outlined. This method consists of a series of individual procedures, which includes functions for data acquisition, adaptive scaling, polarization discrimination, interpolation and extrapolation, digital filtering, windowing, spectrum analysis, GW detection, and graphics display. Concepts of system theory are applied to treat the ionosphere as a system. An adaptive ionogram scaling method was developed for automatically extracting ionogram echo traces from noisy raw sounding data. The method uses the well known Least Mean Square (LMS) algorithm to form a stochastic optimal estimate of the echo trace which is then used to control a moving window. The window tracks the echo trace, simultaneously eliminating the noise and interference. Experimental results show that the proposed method functions as designed. Case studies which extract GW from ionosonde measurements were carried out using the techniques described. Geophysically significant events were detected and the resultant processed results are illustrated graphically. This method was also developed for real time implementation in mind.

Diffusion Monte Carlo study of strongly interacting two-dimensional Fermi gases

DOE PAGES

Galea, Alexander; Dawkins, Hillary; Gandolfi, Stefano; ...

2016-02-01

Ultracold atomic Fermi gases have been a popular topic of research, with attention being paid recently to two-dimensional (2D) gases. In this work, we perform T=0 ab initio diffusion Monte Carlo calculations for a strongly interacting two-component Fermi gas confined to two dimensions. We first go over finite-size systems and the connection to the thermodynamic limit. After that, we illustrate pertinent 2D scattering physics and properties of the wave function. We then show energy results for the strong-coupling crossover, in between the Bose-Einstein condensation (BEC) and Bardeen-Cooper-Schrieffer (BCS) regimes. Our energy results for the BEC-BCS crossover are parametrized to producemore » an equation of state, which is used to determine Tan's contact. We carry out a detailed comparison with other microscopic results. Lastly, we calculate the pairing gap for a range of interaction strengths in the strong coupling regime, following from variationally optimized many-body wave functions.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Undersensing of VF in a patient with optimal R wave sensing during sinus rhythm.

PubMed

Dekker, Lukas R C; Schrama, Tim A M; Steinmetz, Frans H L; Tukkie, Raymond

2004-06-01

We describe a case of potentially fatal undersensing of VF by a third generation ICD with predetermined automatic gain control. In this patient, ventricular sensing was optimal, as R wave amplitudes during sinus rhythm were at least 16 mV. Cyclical, high amplitude signals during VF elevated the sensing floor to such an extent that complete undersensing of subsequent lower amplitude local electrograms occurred. This led to bradypacing and complete ICD therapy failure. Therefore, high R wave amplitudes during sinus rhythm do not warrant flawless sensing during VF.

Student project of optical system analysis API-library development

NASA Astrophysics Data System (ADS)

Ivanova, Tatiana; Zhukova, Tatiana; Dantcaranov, Ruslan; Romanova, Maria; Zhadin, Alexander; Ivanov, Vyacheslav; Kalinkina, Olga

2017-08-01

In the paper API-library software developed by students of Applied and Computer Optics Department (ITMO University) for optical system design is presented. The library performs paraxial and real ray tracing, calculates 3d order (Seidel) aberration and real ray aberration of axis and non-axis beams (wave, lateral, longitudinal, coma, distortion etc.) and finally, approximate wave aberration by Zernike polynomials. Real aperture can be calculated by considering of real rays tracing failure on each surface. So far we assume optical system is centered, with spherical or 2d order aspherical surfaces. Optical glasses can be set directly by refraction index or by dispersion coefficients. The library can be used for education or research purposes in optical system design area. It provides ready to use software functions for optical system simulation and analysis that developer can simply plug into their software development for different purposes, for example for some specific synthesis tasks or investigation of new optimization modes. In the paper we present an example of using the library for development of cemented doublet synthesis software based on Slusarev's methodology. The library is used in optical system optimization recipes course for deep studying of optimization model and its application for optical system design. Development of such software is an excellent experience for students and help to understanding optical image modeling and quality analysis. This development is organized as student group joint project. We try to organize it as a group in real research and development project, so each student has his own role in the project and then use whole library functionality in his own master or bachelor thesis. Working in such group gives students useful experience and opportunity to work as research and development engineer of scientific software in the future.

A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo

DOE PAGES

Zhao, Luning; Neuscamman, Eric

2017-05-17

We present a modification to variational Monte Carlo’s linear method optimization scheme that addresses a critical memory bottleneck while maintaining compatibility with both the traditional ground state variational principle and our recently-introduced variational principle for excited states. For wave function ansatzes with tens of thousands of variables, our modification reduces the required memory per parallel process from tens of gigabytes to hundreds of megabytes, making the methodology a much better fit for modern supercomputer architectures in which data communication and per-process memory consumption are primary concerns. We verify the efficacy of the new optimization scheme in small molecule tests involvingmore » both the Hilbert space Jastrow antisymmetric geminal power ansatz and real space multi-Slater Jastrow expansions. Satisfied with its performance, we have added the optimizer to the QMCPACK software package, with which we demonstrate on a hydrogen ring a prototype approach for making systematically convergent, non-perturbative predictions of Mott-insulators’ optical band gaps.« less

Inverse Optimization of Plasmonic and Antireflective Grating in Thin Film PV Cells

NASA Astrophysics Data System (ADS)

Hajimirza, Shima; Howell, John

2012-06-01

This work addresses inverse optimization of three dimensional front and back surface texture grating specifications, for the purpose of shaping the absorptivity spectrum of silicon thin film cells in targeted ways. Periodic plasmonic gratings with dimensions comparable or less than the incident light wavelength are known to enhance light absorption. We consider surface patterning of amorphous silicon (a-Si) thin films using front and/or back metallic nanostrips and ITO coatings, and show that wideband enhancement in unpolarized absorptivity spectrum can be achieved when back reflectors are used. The overall short circuit current enhancement using such structures is significant and can be as high as 97%. For TM-polarized wave it can be even higher as reported in previous work. In this work however, we focus on the optimization for the more realistic unpolarized radiation which is of significantly higher complexity. In addition, optimization is done with respect to two objective functions independently: spectral absorptivity and gain-bandwidth product of the absorptivity spectrum.

Energy-optimal electrical excitation of nerve fibers.

PubMed

Jezernik, Saso; Morari, Manfred

2005-04-01

We derive, based on an analytical nerve membrane model and optimal control theory of dynamical systems, an energy-optimal stimulation current waveform for electrical excitation of nerve fibers. Optimal stimulation waveforms for nonleaky and leaky membranes are calculated. The case with a leaky membrane is a realistic case. Finally, we compare the waveforms and energies necessary for excitation of a leaky membrane in the case where the stimulation waveform is a square-wave current pulse, and in the case of energy-optimal stimulation. The optimal stimulation waveform is an exponentially rising waveform and necessitates considerably less energy to excite the nerve than a square-wave pulse (especially true for larger pulse durations). The described theoretical results can lead to drastically increased battery lifetime and/or decreased energy transmission requirements for implanted biomedical systems.

Beamforming Based Full-Duplex for Millimeter-Wave Communication

PubMed Central

Liu, Xiao; Xiao, Zhenyu; Bai, Lin; Choi, Jinho; Xia, Pengfei; Xia, Xiang-Gen

2016-01-01

In this paper, we study beamforming based full-duplex (FD) systems in millimeter-wave (mmWave) communications. A joint transmission and reception (Tx/Rx) beamforming problem is formulated to maximize the achievable rate by mitigating self-interference (SI). Since the optimal solution is difficult to find due to the non-convexity of the objective function, suboptimal schemes are proposed in this paper. A low-complexity algorithm, which iteratively maximizes signal power while suppressing SI, is proposed and its convergence is proven. Moreover, two closed-form solutions, which do not require iterations, are also derived under minimum-mean-square-error (MMSE), zero-forcing (ZF), and maximum-ratio transmission (MRT) criteria. Performance evaluations show that the proposed iterative scheme converges fast (within only two iterations on average) and approaches an upper-bound performance, while the two closed-form solutions also achieve appealing performances, although there are noticeable differences from the upper bound depending on channel conditions. Interestingly, these three schemes show different robustness against the geometry of Tx/Rx antenna arrays and channel estimation errors. PMID:27455256

Optimization of complex slater-type functions with analytic derivative methods for describing photoionization differential cross sections.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-05-05

The complex basis function (CBF) method applied to various atomic and molecular photoionization problems can be interpreted as an L2 method to solve the driven-type (inhomogeneous) Schrödinger equation, whose driven term being dipole operator times the initial state wave function. However, efficient basis functions for representing the solution have not fully been studied. Moreover, the relation between their solution and that of the ordinary Schrödinger equation has been unclear. For these reasons, most previous applications have been limited to total cross sections. To examine the applicability of the CBF method to differential cross sections and asymmetry parameters, we show that the complex valued solution to the driven-type Schrödinger equation can be variationally obtained by optimizing the complex trial functions for the frequency dependent polarizability. In the test calculations made for the hydrogen photoionization problem with five or six complex Slater-type orbitals (cSTOs), their complex valued expansion coefficients and the orbital exponents have been optimized with the analytic derivative method. Both the real and imaginary parts of the solution have been obtained accurately in a wide region covering typical molecular regions. Their phase shifts and asymmetry parameters are successfully obtained by extrapolating the CBF solution from the inner matching region to the asymptotic region using WKB method. The distribution of the optimized orbital exponents in the complex plane is explained based on the close connection between the CBF method and the driven-type equation method. The obtained information is essential to constructing the appropriate basis sets in future molecular applications. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Topology-optimized broadband surface relief transmission grating

NASA Astrophysics Data System (ADS)

Andkjær, Jacob; Ryder, Christian P.; Nielsen, Peter C.; Rasmussen, Thomas; Buchwald, Kristian; Sigmund, Ole

2014-03-01

We propose a design methodology for systematic design of surface relief transmission gratings with optimized diffraction efficiency. The methodology is based on a gradient-based topology optimization formulation along with 2D frequency domain finite element simulations for TE and TM polarized plane waves. The goal of the optimization is to find a grating design that maximizes diffraction efficiency for the -1st transmission order when illuminated by unpolarized plane waves. Results indicate that a surface relief transmission grating can be designed with a diffraction efficiency of more than 40% in a broadband range going from the ultraviolet region, through the visible region and into the near-infrared region.

Statistical Downscaling in Multi-dimensional Wave Climate Forecast

NASA Astrophysics Data System (ADS)

Camus, P.; Méndez, F. J.; Medina, R.; Losada, I. J.; Cofiño, A. S.; Gutiérrez, J. M.

2009-04-01

Wave climate at a particular site is defined by the statistical distribution of sea state parameters, such as significant wave height, mean wave period, mean wave direction, wind velocity, wind direction and storm surge. Nowadays, long-term time series of these parameters are available from reanalysis databases obtained by numerical models. The Self-Organizing Map (SOM) technique is applied to characterize multi-dimensional wave climate, obtaining the relevant "wave types" spanning the historical variability. This technique summarizes multi-dimension of wave climate in terms of a set of clusters projected in low-dimensional lattice with a spatial organization, providing Probability Density Functions (PDFs) on the lattice. On the other hand, wind and storm surge depend on instantaneous local large-scale sea level pressure (SLP) fields while waves depend on the recent history of these fields (say, 1 to 5 days). Thus, these variables are associated with large-scale atmospheric circulation patterns. In this work, a nearest-neighbors analog method is used to predict monthly multi-dimensional wave climate. This method establishes relationships between the large-scale atmospheric circulation patterns from numerical models (SLP fields as predictors) with local wave databases of observations (monthly wave climate SOM PDFs as predictand) to set up statistical models. A wave reanalysis database, developed by Puertos del Estado (Ministerio de Fomento), is considered as historical time series of local variables. The simultaneous SLP fields calculated by NCEP atmospheric reanalysis are used as predictors. Several applications with different size of sea level pressure grid and with different temporal domain resolution are compared to obtain the optimal statistical model that better represents the monthly wave climate at a particular site. In this work we examine the potential skill of this downscaling approach considering perfect-model conditions, but we will also analyze the suitability of this methodology to be used for seasonal forecast and for long-term climate change scenario projection of wave climate.

Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities.

PubMed

Zhu, Xiaolei; Yarkony, David R

2016-01-28

We have recently introduced a diabatization scheme, which simultaneously fits and diabatizes adiabatic ab initio electronic wave functions, Zhu and Yarkony J. Chem. Phys. 140, 024112 (2014). The algorithm uses derivative couplings in the defining equations for the diabatic Hamiltonian, H(d), and fits all its matrix elements simultaneously to adiabatic state data. This procedure ultimately provides an accurate, quantifiably diabatic, representation of the adiabatic electronic structure data. However, optimizing the large number of nonlinear parameters in the basis functions and adjusting the number and kind of basis functions from which the fit is built, which provide the essential flexibility, has proved challenging. In this work, we introduce a procedure that combines adiabatic state and diabatic state data to efficiently optimize the nonlinear parameters and basis function expansion. Further, we consider using direct properties based diabatizations to initialize the fitting procedure. To address this issue, we introduce a systematic method for eliminating the debilitating (diabolical) singularities in the defining equations of properties based diabatizations. We exploit the observation that if approximate diabatic data are available, the commonly used approach of fitting each matrix element of H(d) individually provides a starting point (seed) from which convergence of the full H(d) construction algorithm is rapid. The optimization of nonlinear parameters and basis functions and the elimination of debilitating singularities are, respectively, illustrated using the 1,2,3,4(1)A states of phenol and the 1,2(1)A states of NH3, states which are coupled by conical intersections.

Chemical Bonding: The Orthogonal Valence-Bond View

PubMed Central

Sax, Alexander F.

2015-01-01

Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF) wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbitals (MO) used to construct the wave functions. The transformation of such wave functions into valence bond (VB) wave functions, which are based on localized orbitals, reveals the hidden information; this transformation is called a VB reading of MCSCF wave functions. The two-electron VB wave functions describing the Lewis electron pair that connects two atoms are frequently called covalent or neutral, suggesting that these wave functions describe an electronic situation where two electrons are never located at the same atom; such electronic situations and the wave functions describing them are called ionic. When the distance between two atoms decreases, however, every covalent VB wave function composed of non-orthogonal atomic orbitals changes its character from neutral to ionic. However, this change in the character of conventional VB wave functions is hidden by its mathematical form. Orthogonal VB wave functions composed of orthonormalized orbitals never change their character. When localized fragment orbitals are used instead of atomic orbitals, one can decide which local information is revealed and which remains hidden. In this paper, we analyze four chemical reactions by transforming the MCSCF wave functions into orthogonal VB wave functions; we show how the reactions are influenced by changing the atoms involved or by changing their local symmetry. Using orthogonal instead of non-orthogonal orbitals is not just a technical issue; it also changes the interpretation, revealing the properties of wave functions that remain otherwise undetected. PMID:25906476

Optimizing the loss of one-dimensional photonic crystal towards high-sensitivity Bloch-surface-wave sensors under intensity interrogation scheme

NASA Astrophysics Data System (ADS)

Kong, Weijing; Wan, Yuhang; Du, Kun; Zhao, Wenhui; Wang, Shuang; Zheng, Zheng

2016-11-01

The reflected intensity change of the Bloch-surface-wave (BSW) resonance influenced by the loss of a truncated onedimensional photonic crystal structure is numerically analyzed and studied in order to enhance the sensitivity of the Bloch-surface-wave-based sensors. The finite truncated one-dimensional photonic crystal structure is designed to be able to excite BSW mode for water (n=1.33) as the external medium and for p-polarized plane wave incident light. The intensity interrogation scheme which can be operated on a typical Kretschmann prism-coupling configuration by measuring the reflected intensity change of the resonance dip is investigated to optimize the sensitivity. A figure of merit (FOM) is introduced to measure the performance of the one-dimensional photonic crystal multilayer structure under the scheme. The detection sensitivities are calculated under different device parameters with a refractive index change corresponding to different solutions of glycerol in de-ionized (DI)-water. The results show that the intensity sensitivity curve varies similarly with the FOM curve and the sensitivity of the Bloch-surface-wave sensor is greatly affected by the device loss, where an optimized loss value can be got. For the low-loss BSW devices, the intensity interrogation sensing sensitivity may drop sharply from the optimal value. On the other hand, the performance of the detection scheme is less affected by the higher device loss. This observation is in accordance with BSW experimental sensing demonstrations as well. The results obtained could be useful for improving the performance of the Bloch-surface-wave sensors for the investigated sensing scheme.

On advanced configuration enhance adaptive system optimization

NASA Astrophysics Data System (ADS)

Liu, Hua; Ding, Quanxin; Wang, Helong; Guo, Chunjie; Chen, Hongliang; Zhou, Liwei

2017-10-01

For aim to find an effective method to structure to enhance these adaptive system with some complex function and look forward to establish an universally applicable solution in prototype and optimization. As the most attractive component in adaptive system, wave front corrector is constrained by some conventional technique and components, such as polarization dependence and narrow working waveband. Advanced configuration based on a polarized beam split can optimized energy splitting method used to overcome these problems effective. With the global algorithm, the bandwidth has been amplified by more than five times as compared with that of traditional ones. Simulation results show that the system can meet the application requirements in MTF and other related criteria. Compared with the conventional design, the system has reduced in volume and weight significantly. Therefore, the determining factors are the prototype selection and the system configuration, Results show their effectiveness.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Luning; Neuscamman, Eric

We present a modification to variational Monte Carlo’s linear method optimization scheme that addresses a critical memory bottleneck while maintaining compatibility with both the traditional ground state variational principle and our recently-introduced variational principle for excited states. For wave function ansatzes with tens of thousands of variables, our modification reduces the required memory per parallel process from tens of gigabytes to hundreds of megabytes, making the methodology a much better fit for modern supercomputer architectures in which data communication and per-process memory consumption are primary concerns. We verify the efficacy of the new optimization scheme in small molecule tests involvingmore » both the Hilbert space Jastrow antisymmetric geminal power ansatz and real space multi-Slater Jastrow expansions. Satisfied with its performance, we have added the optimizer to the QMCPACK software package, with which we demonstrate on a hydrogen ring a prototype approach for making systematically convergent, non-perturbative predictions of Mott-insulators’ optical band gaps.« less

Fitting dynamic models to the Geosat sea level observations in the tropical Pacific Ocean. I - A free wave model

NASA Technical Reports Server (NTRS)

Fu, Lee-Lueng; Vazquez, Jorge; Perigaud, Claire

1991-01-01

Free, equatorially trapped sinusoidal wave solutions to a linear model on an equatorial beta plane are used to fit the Geosat altimetric sea level observations in the tropical Pacific Ocean. The Kalman filter technique is used to estimate the wave amplitude and phase from the data. The estimation is performed at each time step by combining the model forecast with the observation in an optimal fashion utilizing the respective error covariances. The model error covariance is determined such that the performance of the model forecast is optimized. It is found that the dominant observed features can be described qualitatively by basin-scale Kelvin waves and the first meridional-mode Rossby waves. Quantitatively, however, only 23 percent of the signal variance can be accounted for by this simple model.

Performance evaluation of a bigrating as a beam splitter.

PubMed

Hwang, R B; Peng, S T

1997-04-01

The design of a bigrating for use as a beam splitter is presented. It is based on a rigorous formulation of plane-wave scattering by a bigrating that is composed of two individual gratings oriented in different directions. Numerical results are carried out to optimize the design of a bigrating to perform 1 x 4 beam splitting in two dimensions and to examine its fabrication and operation tolerances. It is found that a bigrating can be designed to perform two functions: beam splitting and polarization purification.

Calculation of Seismic Waves from Explosions with Tectonic Stresses and Topography

NASA Astrophysics Data System (ADS)

Stevens, J. L.; O'Brien, M.

2017-12-01

We investigate the effects of explosion depth, tectonic stresses and topography on seismic waves from underground nuclear explosions. We perform three-dimensional nonlinear calculations of an explosion at several depths in the topography of the North Korean test site. We also perform a large number of two-dimensional axisymmetric calculations of explosions at depths from 150 to 1000 meters in four earth structures, with compressive and tensile tectonic stresses and with no tectonic stresses. We use the representation theorem to propagate the results of these calculations and calculate seismic waves at regional and teleseismic distances. We find that P-waves are not strongly affected by any of these effects because the initial downgoing P-wave is unaffected by interaction with the free surface. Surface waves, however, are strongly affected by all of these effects. There is an optimal depth at which surface waves are maximized at the base of a mountain and at or slightly below normal containment depth. At deeper depths, increasing overburden pressure reduces the surface waves. At shallower depths, interaction with the free surface reduces the surface waves. For explosions inside a mountain, displacement of the sides of the mountain reduces surface waves. Compressive prestress reduces surface waves substantially, while tensile prestress increases surface waves. The North Korean explosions appear to be at an optimal depth, in a region of extension, and beneath a mountain, all of which increase surface wave amplitudes.

Optimal frequency domain textural edge detection filter

NASA Technical Reports Server (NTRS)

Townsend, J. K.; Shanmugan, K. S.; Frost, V. S.

1985-01-01

An optimal frequency domain textural edge detection filter is developed and its performance evaluated. For the given model and filter bandwidth, the filter maximizes the amount of output image energy placed within a specified resolution interval centered on the textural edge. Filter derivation is based on relating textural edge detection to tonal edge detection via the complex low-pass equivalent representation of narrowband bandpass signals and systems. The filter is specified in terms of the prolate spheroidal wave functions translated in frequency. Performance is evaluated using the asymptotic approximation version of the filter. This evaluation demonstrates satisfactory filter performance for ideal and nonideal textures. In addition, the filter can be adjusted to detect textural edges in noisy images at the expense of edge resolution.

An optimal implicit staggered-grid finite-difference scheme based on the modified Taylor-series expansion with minimax approximation method for elastic modeling

NASA Astrophysics Data System (ADS)

Yang, Lei; Yan, Hongyong; Liu, Hong

2017-03-01

Implicit staggered-grid finite-difference (ISFD) scheme is competitive for its great accuracy and stability, whereas its coefficients are conventionally determined by the Taylor-series expansion (TE) method, leading to a loss in numerical precision. In this paper, we modify the TE method using the minimax approximation (MA), and propose a new optimal ISFD scheme based on the modified TE (MTE) with MA method. The new ISFD scheme takes the advantage of the TE method that guarantees great accuracy at small wavenumbers, and keeps the property of the MA method that keeps the numerical errors within a limited bound at the same time. Thus, it leads to great accuracy for numerical solution of the wave equations. We derive the optimal ISFD coefficients by applying the new method to the construction of the objective function, and using a Remez algorithm to minimize its maximum. Numerical analysis is made in comparison with the conventional TE-based ISFD scheme, indicating that the MTE-based ISFD scheme with appropriate parameters can widen the wavenumber range with high accuracy, and achieve greater precision than the conventional ISFD scheme. The numerical modeling results also demonstrate that the MTE-based ISFD scheme performs well in elastic wave simulation, and is more efficient than the conventional ISFD scheme for elastic modeling.

Reconstructing surface wave profiles from reflected acoustic pulses using multiple receivers.

PubMed

Walstead, Sean P; Deane, Grant B

2014-08-01

Surface wave shapes are determined by analyzing underwater reflected acoustic signals collected at multiple receivers. The transmitted signals are of nominal frequency 300 kHz and are reflected off surface gravity waves that are paddle-generated in a wave tank. An inverse processing algorithm reconstructs 50 surface wave shapes over a length span of 2.10 m. The inverse scheme uses a broadband forward scattering model based on Kirchhoff's diffraction formula to determine wave shapes. The surface reconstruction algorithm is self-starting in that source and receiver geometry and initial estimates of wave shape are determined from the same acoustic signals used in the inverse processing. A high speed camera provides ground-truth measurements of the surface wave field for comparison with the acoustically derived surface waves. Within Fresnel zone regions the statistical confidence of the inversely optimized surface profile exceeds that of the camera profile. Reconstructed surfaces are accurate to a resolution of about a quarter-wavelength of the acoustic pulse only within Fresnel zones associated with each source and receiver pair. Multiple isolated Fresnel zones from multiple receivers extend the spatial extent of accurate surface reconstruction while overlapping Fresnel zones increase confidence in the optimized profiles there.

Wavelet-based multiscale adjoint waveform-difference tomography using body and surface waves

NASA Astrophysics Data System (ADS)

Yuan, Y. O.; Simons, F. J.; Bozdag, E.

2014-12-01

We present a multi-scale scheme for full elastic waveform-difference inversion. Using a wavelet transform proves to be a key factor to mitigate cycle-skipping effects. We start with coarse representations of the seismogram to correct a large-scale background model, and subsequently explain the residuals in the fine scales of the seismogram to map the heterogeneities with great complexity. We have previously applied the multi-scale approach successfully to body waves generated in a standard model from the exploration industry: a modified two-dimensional elastic Marmousi model. With this model we explored the optimal choice of wavelet family, number of vanishing moments and decomposition depth. For this presentation we explore the sensitivity of surface waves in waveform-difference tomography. The incorporation of surface waves is rife with cycle-skipping problems compared to the inversions considering body waves only. We implemented an envelope-based objective function probed via a multi-scale wavelet analysis to measure the distance between predicted and target surface-wave waveforms in a synthetic model of heterogeneous near-surface structure. Our proposed method successfully purges the local minima present in the waveform-difference misfit surface. An elastic shallow model with 100~m in depth is used to test the surface-wave inversion scheme. We also analyzed the sensitivities of surface waves and body waves in full waveform inversions, as well as the effects of incorrect density information on elastic parameter inversions. Based on those numerical experiments, we ultimately formalized a flexible scheme to consider both body and surface waves in adjoint tomography. While our early examples are constructed from exploration-style settings, our procedure will be very valuable for the study of global network data.

The effect of different atrioventricular delays on left atrium and left atrial appendage function in patients with DDD pacemaker.

PubMed

Kanadaşı, Mehmet; Caylı, Murat; Sahin, Durmuş Yıldıray; Sen, Ömer; Koç, Mevlüt; Usal, Ayhan; Batur, Mustafa Kemal; Demirtaş, Mustafa

2011-07-01

Although it has been known that optimization of atrioventricular delay (AVD) has favorable effect on the left ventricular functions in patients with DDD pacemaker, the effect of different AVDs on left atrium (LA) and left atrial appendage (LAA) functions has not been exactly evaluated. The aim of the present study was to assess the effect of different AVDs on LA and LAA functions in DDD pacemaker implanted patients with atrioventricular block. Forty-eight patients with DDD pacemaker were enrolled into the study. Patients were divided into two groups according to the echocardiographic diastolic function: Group I (normal diastolic function) and Group II (diastolic dysfunction). LAA emptying velocity on pulsed wave Doppler and LAA late systolic wave velocity by using tissue Doppler were recorded. Patients were paced for five successive continuous pacing periods of 10 minutes duration using five selective AVDs (80-250 ms). Significant effect on LA and LAA functions has not been observed by the setting of AVD in Group I. However, when the AVD was gradually shortened form 150 ms to 80 ms, LA and LAA functions gradually decreased in Group II patients. When AVD increased to 200 ms, LA and LAA functions were improved. Further increase in AVD resulted in decreased LA and LAA functions. Setting of AVD has not significant effect on the LA and LAA functions in patients with normal diastolic function, but moderate prolongation of AVD in physiological limits improved LA and LAA functions in DDD pacemaker implanted patients with diastolic dysfunction. © 2011, Wiley Periodicals, Inc.

Sleep, Memory & Brain Rhythms

PubMed Central

Watson, Brendon O.; Buzsáki, György

2015-01-01

Sleep occupies roughly one-third of our lives, yet the scientific community is still not entirely clear on its purpose or function. Existing data point most strongly to its role in memory and homeostasis: that sleep helps maintain basic brain functioning via a homeostatic mechanism that loosens connections between overworked synapses, and that sleep helps consolidate and re-form important memories. In this review, we will summarize these theories, but also focus on substantial new information regarding the relation of electrical brain rhythms to sleep. In particular, while REM sleep may contribute to the homeostatic weakening of overactive synapses, a prominent and transient oscillatory rhythm called “sharp-wave ripple” seems to allow for consolidation of behaviorally relevant memories across many structures of the brain. We propose that a theory of sleep involving the division of labor between two states of sleep–REM and non-REM, the latter of which has an abundance of ripple electrical activity–might allow for a fusion of the two main sleep theories. This theory then postulates that sleep performs a combination of consolidation and homeostasis that promotes optimal knowledge retention as well as optimal waking brain function. PMID:26097242

Sleep, Memory & Brain Rhythms.

PubMed

Watson, Brendon O; Buzsáki, György

2015-01-01

Sleep occupies roughly one-third of our lives, yet the scientific community is still not entirely clear on its purpose or function. Existing data point most strongly to its role in memory and homeostasis: that sleep helps maintain basic brain functioning via a homeostatic mechanism that loosens connections between overworked synapses, and that sleep helps consolidate and re-form important memories. In this review, we will summarize these theories, but also focus on substantial new information regarding the relation of electrical brain rhythms to sleep. In particular, while REM sleep may contribute to the homeostatic weakening of overactive synapses, a prominent and transient oscillatory rhythm called "sharp-wave ripple" seems to allow for consolidation of behaviorally relevant memories across many structures of the brain. We propose that a theory of sleep involving the division of labor between two states of sleep-REM and non-REM, the latter of which has an abundance of ripple electrical activity-might allow for a fusion of the two main sleep theories. This theory then postulates that sleep performs a combination of consolidation and homeostasis that promotes optimal knowledge retention as well as optimal waking brain function.

Optimal perturbations of a finite-width mixing layer near the trailing edge

NASA Astrophysics Data System (ADS)

Gumbart, James C.; Rabchuk, James

2002-03-01

The trailing edge of a surface separating two fluid flows can act as an efficient receptor for acoustic or other disturbances. The incident wave energy is converted by a linear mechanism into incipient flow instabilities which lead further downstream to the transition to turbulence. Understanding this process is essential for analyzing feedback loops and other resonances which can cause unwanted structural vibrations in the surface material or directed acoustic emissions from the mixing region. Previously, the modes of instability in a finite-width mixing layer near the trailing edge were studied as a function of frequency by assuming that vorticity was continually being introduced into the flow at the trailing edge by the forcing field. It was found that the initial amplitude of the growing instability mode was a sharply decreasing function of forcing frequency, and that the initial amplitude was a minimum for the frequency at which the rate of instability growth was a maximum^1. This result has led to a study of the adjoint equation for the perturbation stream function, whose eigensolutions are known to be associated with the optimal perturbation field for the frequency of forcing leading to the greatest instability growth downstream. We have obtained these solutions for a piecewise linear velocity profile near the trailing edge using group-theoretic techniques and have shown that they are indeed optimal. We have also analyzed the nature of the physical forcing field that might produce these optimal perturbations. ^1 Rabchuk, J.A., July 2000, Physics of Fluids.

Optimal Design of a Traveling-Wave Kinetic Inductance Amplifier Operated in Three-Wave Mixing Mode

NASA Astrophysics Data System (ADS)

Erickson, Robert; Bal, Mustafa; Ku, Ksiang-Sheng; Wu, Xian; Pappas, David

In the presence of a DC bias, an injected pump, of frequency fP, and a signal, of frequency fS, undergo parametric three-way mixing (3WM) within a traveling-wave kinetic inductance (KIT) amplifier, producing an idler product of frequency fI =fP -fS . Periodic frequency stops are engineered into the coplanar waveguide of the device to enhance signal amplification. With fP placed just above the first frequency stop gap, 3WM broadband signal gain is achieved with maximum gain at fS =fP / 2 . Within a theory of the dispersion of traveling waves in the presence of these engineered loadings, which accounts for this broadband signal gain, we show how an optimal frequency-stop design may be constructed to achieve maximum signal amplification. The optimization approach we describe can be applied to the design of other nonlinear traveling-wave parametric amplifiers. This work was supported by the Army Research Office and the Laboratory for Physical Sciences under EAO221146, EAO241777, and the NIST Quantum Initiative. RPE acknowledges Grant 60NANB14D024 from the US Department of Commerce, NIST.

Holograms for power-efficient excitation of optical surface waves

NASA Astrophysics Data System (ADS)

Ignatov, Anton I.; Merzlikin, Alexander M.

2018-02-01

A method for effective excitation of optical surface waves based on holography principles has been proposed. For a particular example of excitation of a plasmonic wave in a dielectric layer on metal the efficiency of proposed volume holograms in the dielectric layer has been analyzed in comparison with optimized periodic gratings in the dielectric layer. Conditions when the holograms are considerably more efficient than the gratings have been found out. In addition, holograms recorded in two iterations have been proposed and studied. Such holograms are substantially more efficient than the optimized periodic gratings for all incidence angles of an exciting Gaussian beam. The proposed method is universal: it can be extended for efficient excitation of different types of optical surface waves and optical waveguide modes.

Soliton and kink jams in traffic flow with open boundaries.

PubMed

Muramatsu, M; Nagatani, T

1999-07-01

Soliton density wave is investigated numerically and analytically in the optimal velocity model (a car-following model) of a one-dimensional traffic flow with open boundaries. Soliton density wave is distinguished from the kink density wave. It is shown that the soliton density wave appears only at the threshold of occurrence of traffic jams. The Korteweg-de Vries (KdV) equation is derived from the optimal velocity model by the use of the nonlinear analysis. It is found that the traffic soliton appears only near the neutral stability line. The soliton solution is analytically obtained from the perturbed KdV equation. It is shown that the soliton solution obtained from the nonlinear analysis is consistent with that of the numerical simulation.

CMS-Wave

DTIC Science & Technology

2014-10-27

a phase-averaged spectral wind-wave generation and transformation model and its interface in the Surface-water Modeling System (SMS). Ambrose...applications of the Boussinesq (BOUSS-2D) wave model that provides more rigorous calculations for design and performance optimization of integrated...navigation systems . Together these wave models provide reliable predictions on regional and local spatial domains and cost-effective engineering solutions

Description of an α-cluster tail in 8Be and 20Ne: Delocalization of the α cluster by quantum penetration

NASA Astrophysics Data System (ADS)

Kanada-En'yo, Yoshiko

2014-10-01

We analyze the α-cluster wave functions in cluster states of ^8Be and ^{20}Ne by comparing the exact relative wave function obtained by the generator coordinate method (GCM) with various types of trial functions. For the trial functions, we adopt the fixed range shifted Gaussian of the Brink-Bloch (BB) wave function, the spherical Gaussian with the adjustable range parameter of the spherical Tohsaki-Horiuchi-Schuck-Röpke (sTHSR), the deformed Gaussian of the deformed THSR (dTHSR), and a function with the Yukawa tail (YT). The quality of the description of the exact wave function with a trial function is judged by the squared overlap between the trial function and the GCM wave function. A better result is obtained with the sTHSR wave function than the BB wave function, and further improvement can be made with the dTHSR wave function because these wave functions can describe the outer tail better. The YT wave function gives almost an equal quality to or even better quality than the dTHSR wave function, indicating that the outer tail of α-cluster states is characterized by the Yukawa-like tail rather than the Gaussian tail. In weakly bound α-cluster states with small α separation energy and the low centrifugal and Coulomb barriers, the outer tail part is the slowly damping function described well by the quantum penetration through the effective barrier. This outer tail characterizes the almost zero-energy free α gas behavior, i.e., the delocalization of the cluster.

Inertial Sea Wave Energy Converter from Mediterranean Sea to Ocean - Design Optimization

NASA Astrophysics Data System (ADS)

Calleri, Marco

Optimization of the number of gyroscopes and flywheel rotational speed of a Wave Energy Converter able to produce 725 kW as the nominal power, in the chosen installation site, respecting some imposed constraints and some dimensions from the previous design, by minimizing the cost of the device and the bearing power losses, through the minimization of the LCOE of the device.

Inverse design of high-Q wave filters in two-dimensional phononic crystals by topology optimization.

PubMed

Dong, Hao-Wen; Wang, Yue-Sheng; Zhang, Chuanzeng

2017-04-01

Topology optimization of a waveguide-cavity structure in phononic crystals for designing narrow band filters under the given operating frequencies is presented in this paper. We show that it is possible to obtain an ultra-high-Q filter by only optimizing the cavity topology without introducing any other coupling medium. The optimized cavity with highly symmetric resonance can be utilized as the multi-channel filter, raising filter and T-splitter. In addition, most optimized high-Q filters have the Fano resonances near the resonant frequencies. Furthermore, our filter optimization based on the waveguide and cavity, and our simple illustration of a computational approach to wave control in phononic crystals can be extended and applied to design other acoustic devices or even opto-mechanical devices. Copyright © 2016 Elsevier B.V. All rights reserved.

Stochastic Optimization for Unit Commitment-A Review

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Qipeng P.; Wang, Jianhui; Liu, Andrew L.

2015-07-01

Optimization models have been widely used in the power industry to aid the decision-making process of scheduling and dispatching electric power generation resources, a process known as unit commitment (UC). Since UC's birth, there have been two major waves of revolution on UC research and real life practice. The first wave has made mixed integer programming stand out from the early solution and modeling approaches for deterministic UC, such as priority list, dynamic programming, and Lagrangian relaxation. With the high penetration of renewable energy, increasing deregulation of the electricity industry, and growing demands on system reliability, the next wave ismore » focused on transitioning from traditional deterministic approaches to stochastic optimization for unit commitment. Since the literature has grown rapidly in the past several years, this paper is to review the works that have contributed to the modeling and computational aspects of stochastic optimization (SO) based UC. Relevant lines of future research are also discussed to help transform research advances into real-world applications.« less

Optimal Design of Calibration Signals in Space-Borne Gravitational Wave Detectors

NASA Technical Reports Server (NTRS)

Nofrarias, Miquel; Karnesis, Nikolaos; Gibert, Ferran; Armano, Michele; Audley, Heather; Danzmann, Karsten; Diepholz, Ingo; Dolesi, Rita; Ferraioli, Luigi; Ferroni, Valerio;

Optimal Design of Calibration Signals in Space Borne Gravitational Wave Detectors

NASA Technical Reports Server (NTRS)

Nofrarias, Miquel; Karnesis, Nikolaos; Gibert, Ferran; Armano, Michele; Audley, Heather; Danzmann, Karsten; Diepholz, Ingo; Dolesi, Rita; Ferraioli, Luigi; Thorpe, James I.

2014-01-01

Future space borne gravitational wave detectors will require a precise definition of calibration signals to ensure the achievement of their design sensitivity. The careful design of the test signals plays a key role in the correct understanding and characterization of these instruments. In that sense, methods achieving optimal experiment designs must be considered as complementary to the parameter estimation methods being used to determine the parameters describing the system. The relevance of experiment design is particularly significant for the LISA Pathfinder mission, which will spend most of its operation time performing experiments to characterize key technologies for future space borne gravitational wave observatories. Here we propose a framework to derive the optimal signals in terms of minimum parameter uncertainty to be injected to these instruments during its calibration phase. We compare our results with an alternative numerical algorithm which achieves an optimal input signal by iteratively improving an initial guess. We show agreement of both approaches when applied to the LISA Pathfinder case.

The multifacet graphically contracted function method. I. Formulation and implementation

NASA Astrophysics Data System (ADS)

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.

2014-08-01

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N2n4) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

The multifacet graphically contracted function method. I. Formulation and implementation.

PubMed

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N(2)n(4)) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

Computerized Workstation for Tsunami Hazard Monitoring

NASA Astrophysics Data System (ADS)

Lavrentiev-Jr, Mikhail; Marchuk, Andrey; Romanenko, Alexey; Simonov, Konstantin; Titov, Vasiliy

2010-05-01

We present general structure and functionality of the proposed Computerized Workstation for Tsunami Hazard Monitoring (CWTHM). The tool allows interactive monitoring of hazard, tsunami risk assessment, and mitigation - at all stages, from the period of strong tsunamigenic earthquake preparation to inundation of the defended coastal areas. CWTHM is a software-hardware complex with a set of software applications, optimized to achieve best performance on hardware platforms in use. The complex is calibrated for selected tsunami source zone(s) and coastal zone(s) to be defended. The number of zones (both source and coastal) is determined, or restricted, by available hardware resources. The presented complex performs monitoring of selected tsunami source zone via the Internet. The authors developed original algorithms, which enable detection of the preparation zone of the strong underwater earthquake automatically. For the so-determined zone the event time, magnitude and spatial location of tsunami source are evaluated by means of energy of the seismic precursors (foreshocks) analysis. All the above parameters are updated after each foreshock. Once preparing event is detected, several scenarios are forecasted for wave amplitude parameters as well as the inundation zone. Estimations include the lowest and the highest wave amplitudes and the least and the most inundation zone. In addition to that, the most probable case is calculated. In case of multiple defended coastal zones, forecasts and estimates can be done in parallel. Each time the simulated model wave reaches deep ocean buoys or tidal gauge, expected values of wave parameters and inundation zones are updated with historical events information and pre-calculated scenarios. The Method of Splitting Tsunami (MOST) software package is used for mathematical simulation. The authors suggest code acceleration for deep water wave propagation. As a result, performance is 15 times faster compared to MOST, original version. Performance gain is achieved by compiler options, use of optimized libraries, and advantages of OpenMP parallel technology. Moreover, it is possible to achieve 100 times code acceleration by using modern Graphics Processing Units (GPU). Parallel evaluation of inundation zones for multiple coastal zones is also available. All computer codes can be easily assembled under MS Windows and Unix OS family. Although software is virtually platform independent, the most performance gain is achieved while using the recommended hardware components. When the seismic event occurs, all valuable parameters are updated with seismic data and wave propagation monitoring is enabled. As soon as the wave passes each deep ocean tsunameter, parameters of the initial displacement at source are updated from direct calculations based on original algorithms. For better source reconstruction, a combination of two methods is used: optimal unit source linear combination from preliminary calculated database and direct numerical inversion along the wave ray between real source and particular measurement buoys. Specific dissipation parameter along with the wave ray is also taken into account. During the entire wave propagation process the expected wave parameters and inundation zone(s) characteristics are updated with all available information. If recommended hardware components are used, monitoring results are available in real time. The suggested version of CWTHM has been tested by analyzing seismic precursors (foreshocks) and the measured tsunami waves at North Pacific for the Central Kuril's tsunamigenic earthquake of November 15, 2006.

Optimization of bottom-hinged flap-type wave energy converter for a specific wave rose

NASA Astrophysics Data System (ADS)

Behzad, Hamed; Panahi, Roozbeh

2017-06-01

In this paper, we conducted a numerical analysis on the bottom-hinged flap-type Wave Energy Convertor (WEC). The basic model, implemented through the study using ANSYS-AQWA, has been validated by a three-dimensional physical model of a pitching vertical cylinder. Then, a systematic parametric assessment has been performed on stiffness, damping, and WEC direction against an incoming wave rose, resulting in an optimized flap-type WEC for a specific spot in the Persian Gulf. Here, stiffness is tuned to have a near-resonance condition considering the wave rose, while damping is modified to capture the highest energy for each device direction. Moreover, such sets of specifications have been checked at different directions to present the best combination of stiffness, damping, and device heading. It has been shown that for a real condition, including different wave heights, periods, and directions, it is very important to implement the methodology introduced here to guarantee device performance.

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Ultrasonic wireless health monitoring

NASA Astrophysics Data System (ADS)

Petit, Lionel; Lefeuvre, Elie; Guyomar, Daniel; Richard, Claude; Guy, Philippe; Yuse, Kaori; Monnier, Thomas

2006-03-01

The integration of autonomous wireless elements in health monitoring network increases the reliability by suppressing power supplies and data transmission wiring. Micro-power piezoelectric generators are an attractive alternative to primary batteries which are limited by a finite amount of energy, a limited capacity retention and a short shelf life (few years). Our goal is to implement such an energy harvesting system for powering a single AWT (Autonomous Wireless Transmitter) using our SSH (Synchronized Switch Harvesting) method. Based on a non linear process of the piezoelement voltage, this SSH method optimizes the energy extraction from the mechanical vibrations. This AWT has two main functions : The generation of an identifier code by RF transmission to the central receiver and the Lamb wave generation for the health monitoring of the host structure. A damage index is derived from the variation between the transmitted wave spectrum and a reference spectrum. The same piezoelements are used for the energy harvesting function and the Lamb wave generation, thus reducing mass and cost. A micro-controller drives the energy balance and synchronizes the functions. Such an autonomous transmitter has been evaluated on a 300x50x2 mm 3 composite cantilever beam. Four 33x11x0.3 mm 3 piezoelements are used for the energy harvesting and for the wave lamb generation. A piezoelectric sensor is placed at the free end of the beam to track the transmitted Lamb wave. In this configuration, the needed energy for the RF emission is 0.1 mJ for a 1 byte-information and the Lamb wave emission requires less than 0.1mJ. The AWT can harvested an energy quantity of approximately 20 mJ (for a 1.5 Mpa lateral stress) with a 470 μF storage capacitor. This corresponds to a power density near to 6mW/cm 3. The experimental AWT energy abilities are presented and the damage detection process is discussed. Finally, some envisaged solutions are introduced for the implementation of the required data processing into an autonomous wireless receiver, in terms of reduction of the energy and memory costs.

A wave dynamics criterion for optimization of mammalian cardiovascular system.

PubMed

Pahlevan, Niema M; Gharib, Morteza

2014-05-07

The cardiovascular system in mammals follows various optimization criteria covering the heart, the vascular network, and the coupling of the two. Through a simple dimensional analysis we arrived at a non-dimensional number (wave condition number) that can predict the optimum wave state in which the left ventricular (LV) pulsatile power (LV workload) is minimized in a mammalian cardiovascular system. This number is also universal among all mammals independent of animal size maintaining a value of around 0.1. By utilizing a unique in vitro model of human aorta, we tested our hypothesis against a wide range of aortic compliance (pulse wave velocity). We concluded that the optimum value of the wave condition number remains to be around 0.1 for a wide range of aorta compliance that we could simulate in our in-vitro system. Copyright © 2014 Elsevier Ltd. All rights reserved.

Wavenumber-extended high-order oscillation control finite volume schemes for multi-dimensional aeroacoustic computations

NASA Astrophysics Data System (ADS)

Kim, Sungtae; Lee, Soogab; Kim, Kyu Hong

2008-04-01

A new numerical method toward accurate and efficient aeroacoustic computations of multi-dimensional compressible flows has been developed. The core idea of the developed scheme is to unite the advantages of the wavenumber-extended optimized scheme and M-AUSMPW+/MLP schemes by predicting a physical distribution of flow variables more accurately in multi-space dimensions. The wavenumber-extended optimization procedure for the finite volume approach based on the conservative requirement is newly proposed for accuracy enhancement, which is required to capture the acoustic portion of the solution in the smooth region. Furthermore, the new distinguishing mechanism which is based on the Gibbs phenomenon in discontinuity, between continuous and discontinuous regions is introduced to eliminate the excessive numerical dissipation in the continuous region by the restricted application of MLP according to the decision of the distinguishing function. To investigate the effectiveness of the developed method, a sequence of benchmark simulations such as spherical wave propagation, nonlinear wave propagation, shock tube problem and vortex preservation test problem are executed. Also, throughout more realistic shock-vortex interaction and muzzle blast flow problems, the utility of the new method for aeroacoustic applications is verified by comparing with the previous numerical or experimental results.

Variational Calculation of the Ground State of Closed-Shell Nuclei Up to $A$ = 40

DOE PAGES

Lonardoni, Diego; Lovato, Alessandro; Pieper, Steven C.; ...

2017-08-31

Variational calculations of ground-state properties of 4He, 16O and 40Ca are carried out employing realistic phenomenological two- and three-nucleon potentials. The trial wave function includes twoand three-body correlations acting on a product of single-particle determinants. Expectation values are evaluated with a cluster expansion for the spin-isospin dependent correlations considering up to five-body cluster terms. The optimal wave function is obtained by minimizing the energy expectation value over a set of up to 20 parameters by means of a nonlinear optimization library. We present results for the binding energy, charge radius, point density, single-nucleon momentum distribution, charge form factor, and Coulombmore » sum rule. We find that the employed three-nucleon interaction becomes repulsive for A ≥ 16. In 16O the inclusion of such a force provides a better description of the properties of the nucleus. In 40Ca instead, the repulsive behavior of the three-body interaction fails to reproduce experimental data for the charge radius and the charge form factor. We find that the high-momentum region of the momentum distributions, determined by the short-range terms of nuclear correlations, exhibit a universal behavior independent of the particular nucleus. The comparison of the Coulomb sum rules for 4He, 16O, and 40Ca reported in this work will help elucidate in-medium modifications of the nucleon form factors.« less

Electronic structure and defect properties of selenophosphate Pb2P2Se6 for γ-ray detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; Im, Jino; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Freeman, Arthur J.

Heavy metal chalco-phosphate Pb2P2Se6 has shown a significant promise as an X-ray and γ-ray detector material. To assess the fundamental physical properties important for its performance as detector, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and static dielectric constants. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Pb2P2Se6 is an indirect band gap material with the calculated band gap of 2.0 eV, has small effective masses, which could result in a good carrier mobility-lifetime product μτ , and a very high static dielectric constant, which could lead to high mobility of carriers by screening of charged scattering centers. We further investigated a large set of native defects in Pb2P2Se6 to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are selenium vacancies, followed by lead vacancies, then phosphorus vacancies and antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

Arterial wave reflection and subclinical atherosclerosis in rheumatoid arthritis.

PubMed

Gunter, Sule; Robinson, Chanel; Woodiwiss, Angela J; Norton, Gavin R; Hsu, Hon-Chun; Solomon, Ahmed; Tsang, Linda; Millen, Aletta M E; Dessein, Patrick H

2018-01-01

Atherosclerotic cardiovascular disease risk is increased in rheumatoid arthritis (RA). Wave reflection occurs at arterial branching points, which are particularly prone to atherosclerosis. We explored the relationship of wave reflection with atherosclerosis in RA. One hundred and sixty three RA patients (110 white, 31 Asian, 17 black and 5 of mixed ancestry) without cardiovascular disease participated. Arterial stiffness, wave reflection, pressure pulsatility, plaque in the extracranial carotid artery tree and the mean of the left and right common carotid arteries intima-thickness were determined. Associations were identified in multivariable regression models. One SD increase in reflected wave pressure (OR (95% CI) = 2.54 (1.41-4.44), p=0.001), reflection magnitude (OR (95% CI) = 1.84 (1.17-2.89), p=0.008), central pulse pressure (OR (95% CI) = 1.89 (1.12-3.22), p=0.02) and peripheral pulse pressure (OR (95% CI) = 2.09 (1.23-3.57), p=0.007) were associated with plaque. The association of wave reflection with plaque was independent of arterial stiffness and pressure pulsatility, and was present in both hypertensive and normotensive RA patients. In receiver operator characteristic curve analysis, the optimal cutoff value for reflected wave pressure in predicting plaque presence was 25 mmHg with a sensitivity, specificity, positive predictive value and negative predictive value of 45.2%, 89.3%, 78.6% and 66.2%, respectively; a reflected wave pressure of >25 mmHg was associated with plaque in univariate and adjusted analysis (p<0.0001 for both). Arterial function was not independently related to carotid intima-media thickness. Consideration and therapeutic targeting of wave reflection may improve cardiovascular disease prevention in RA.

Optimal sample formulations for DNP SENS: The importance of radical-surface interactions

DOE PAGES

Perras, Frederic A.; Wang, Lin-Lin; Manzano, J. Sebastian; ...

2017-11-15

The efficacy of dynamic nuclear polarization (DNP) surface-enhanced NMR spectroscopy (SENS) is reviewed for alumina, silica, and ordered mesoporous carbon (OMC) materials, with vastly different surface areas, as a function of the biradical concentration. Importantly, our studies show that the use of a “one-size-fits-all” biradical concentration should be avoided when performing DNP SENS experiments and instead an optimal concentration should be selected as appropriate for the type of material studied as well as its surface area. In general, materials with greater surface areas require higher radical concentrations for best possible DNP performance. This result is explained with the use ofmore » a thermodynamic model wherein radical-surface interactions are expected to lead to an increase in the local concentration of the polarizing agent at the surface. We also show, using plane-wave density functional theory calculations, that weak radical-surface interactions are the cause of the poor performance of DNP SENS for carbonaceous materials.« less

Noncoherent detection of periodic signals

NASA Technical Reports Server (NTRS)

Gagliardi, R. M.

1974-01-01

The optimal Bayes detector for a general periodic waveform having uniform delay and additive white Gaussian noise is examined. It is shown that the detector is much more complex than that for the well known cases of pure sine waves (i.e. classical noncoherent detection) and narrowband signals. An interpretation of the optimal processing is presented, and several implementations are discussed. The results have application to the noncoherent detection of optical square waves.

On the optimal systems of subalgebras for the equations of hydrodynamic stability analysis of smooth shear flows and their group-invariant solutions

NASA Astrophysics Data System (ADS)

Hau, Jan-Niklas; Oberlack, Martin; Chagelishvili, George

2017-04-01

We present a unifying solution framework for the linearized compressible equations for two-dimensional linearly sheared unbounded flows using the Lie symmetry analysis. The full set of symmetries that are admitted by the underlying system of equations is employed to systematically derive the one- and two-dimensional optimal systems of subalgebras, whose connected group reductions lead to three distinct invariant ansatz functions for the governing sets of partial differential equations (PDEs). The purpose of this analysis is threefold and explicitly we show that (i) there are three invariant solutions that stem from the optimal system. These include a general ansatz function with two free parameters, as well as the ansatz functions of the Kelvin mode and the modal approach. Specifically, the first approach unifies these well-known ansatz functions. By considering two limiting cases of the free parameters and related algebraic transformations, the general ansatz function is reduced to either of them. This fact also proves the existence of a link between the Kelvin mode and modal ansatz functions, as these appear to be the limiting cases of the general one. (ii) The Lie algebra associated with the Lie group admitted by the PDEs governing the compressible dynamics is a subalgebra associated with the group admitted by the equations governing the incompressible dynamics, which allows an additional (scaling) symmetry. Hence, any consequences drawn from the compressible case equally hold for the incompressible counterpart. (iii) In any of the systems of ordinary differential equations, derived by the three ansatz functions in the compressible case, the linearized potential vorticity is a conserved quantity that allows us to analyze vortex and wave mode perturbations separately.

Modularization of gradient-index optical design using wavefront matching enabled optimization.

PubMed

Nagar, Jogender; Brocker, Donovan E; Campbell, Sawyer D; Easum, John A; Werner, Douglas H

2016-05-02

This paper proposes a new design paradigm which allows for a modular approach to replacing a homogeneous optical lens system with a higher-performance GRadient-INdex (GRIN) lens system using a WaveFront Matching (WFM) method. In multi-lens GRIN systems, a full-system-optimization approach can be challenging due to the large number of design variables. The proposed WFM design paradigm enables optimization of each component independently by explicitly matching the WaveFront Error (WFE) of the original homogeneous component at the exit pupil, resulting in an efficient design procedure for complex multi-lens systems.

Ultra Wideband Polarization-Selective Conversions of Electromagnetic Waves by Metasurface under Large-Range Incident Angles.

PubMed

Yin, Jia Yuan; Wan, Xiang; Zhang, Qian; Cui, Tie Jun

2015-07-23

We propose an ultra-wideband polarization-conversion metasurface with polarization selective and incident-angle insensitive characteristics using anchor-shaped units through multiple resonances. The broadband characteristic is optimized by the genetic optimization algorithm, from which the anchor-shaped unit cell generates five resonances, resulting in expansion of the operating frequency range. Owing to the structural feature of the proposed metasurface, only x- and y-polarized incident waves can reach high-efficiency polarization conversions, realizing the polarization-selective property. The proposed metasurface is also insensitive to the angle of incident waves, which indicates a promising future in modern communication systems. We fabricate and measure the proposed metasurface, and both the simulated and measured results show ultra-wide bandwidth for the x- and y-polarized incident waves.

Ultra Wideband Polarization-Selective Conversions of Electromagnetic Waves by Metasurface under Large-Range Incident Angles

PubMed Central

Yin, Jia Yuan; Wan, Xiang; Zhang, Qian; Cui, Tie Jun

2015-01-01

We propose an ultra-wideband polarization-conversion metasurface with polarization selective and incident-angle insensitive characteristics using anchor-shaped units through multiple resonances. The broadband characteristic is optimized by the genetic optimization algorithm, from which the anchor-shaped unit cell generates five resonances, resulting in expansion of the operating frequency range. Owing to the structural feature of the proposed metasurface, only x- and y-polarized incident waves can reach high-efficiency polarization conversions, realizing the polarization-selective property. The proposed metasurface is also insensitive to the angle of incident waves, which indicates a promising future in modern communication systems. We fabricate and measure the proposed metasurface, and both the simulated and measured results show ultra-wide bandwidth for the x- and y-polarized incident waves. PMID:26202495

Dynamics and Hall-edge-state mixing of localized electrons in a two-channel Mach-Zehnder interferometer

NASA Astrophysics Data System (ADS)

Bellentani, Laura; Beggi, Andrea; Bordone, Paolo; Bertoni, Andrea

2018-05-01

We present a numerical study of a multichannel electronic Mach-Zehnder interferometer, based on magnetically driven noninteracting edge states. The electron path is defined by a full-scale potential landscape on the two-dimensional electron gas at filling factor 2, assuming initially only the first Landau level as filled. We tailor the two beamsplitters with 50 % interchannel mixing and measure Aharonov-Bohm oscillations in the transmission probability of the second channel. We perform time-dependent simulations by solving the electron Schrödinger equation through a parallel implementation of the split-step Fourier method, and we describe the charge-carrier wave function as a Gaussian wave packet of edge states. We finally develop a simplified theoretical model to explain the features observed in the transmission probability, and we propose possible strategies to optimize gate performances.

Six Impossible Things: Fractional Charge From Laughlin's Wave Function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shrivastava, Keshav N.

2010-12-23

The Laughlin's wave function is found to be the zero-energy ground state of a {delta}-function Hamiltonian. The finite negative value of the ground state energy which is 91 per cent of Wigner value, can be obtained only when Coulomb correlations are introduced. The Laughlin's wave function is of short range and it overlaps with that of the exact wave functions of small (number of electrons 2 or 5) systems. (i) It is impossible to obtain fractional charge from Laughlin's wave function. (ii) It is impossible to prove that the Laughlin's wave function gives the ground state of the Coulomb Hamiltonian.more » (iii) It is impossible to have particle-hole symmetry in the Laughlin's wave function. (iv) It is impossible to derive the value of m in the Laughlin's wave function. The value of m in {psi}{sub m} can not be proved to be 3 or 5. (v) It is impossible to prove that the Laughlin's state is incompressible because the compressible states are also likely. (vi) It is impossible for the Laughlin's wave function to have spin. This effort is directed to explain the experimental data of quantum Hall effect in GaAs/AlGaAs.« less

Quantum optimal control of isomerization dynamics of a one-dimensional reaction-path model dominated by a competing dissociation channel

NASA Astrophysics Data System (ADS)

Kurosaki, Yuzuru; Artamonov, Maxim; Ho, Tak-San; Rabitz, Herschel

2009-07-01

Quantum wave packet optimal control simulations with intense laser pulses have been carried out for studying molecular isomerization dynamics of a one-dimensional (1D) reaction-path model involving a dominant competing dissociation channel. The 1D intrinsic reaction coordinate model mimics the ozone open→cyclic ring isomerization along the minimum energy path that successively connects the ozone cyclic ring minimum, the transition state (TS), the open (global) minimum, and the dissociative O2+O asymptote on the O3 ground-state A1' potential energy surface. Energetically, the cyclic ring isomer, the TS barrier, and the O2+O dissociation channel lie at ˜0.05, ˜0.086, and ˜0.037 hartree above the open isomer, respectively. The molecular orientation of the modeled ozone is held constant with respect to the laser-field polarization and several optimal fields are found that all produce nearly perfect isomerization. The optimal control fields are characterized by distinctive high temporal peaks as well as low frequency components, thereby enabling abrupt transfer of the time-dependent wave packet over the TS from the open minimum to the targeted ring minimum. The quick transition of the ozone wave packet avoids detrimental leakage into the competing O2+O channel. It is possible to obtain weaker optimal laser fields, resulting in slower transfer of the wave packets over the TS, when a reduced level of isomerization is satisfactory.

Supershear Rayleigh Waves at a Soft Interface

NASA Astrophysics Data System (ADS)

Le Goff, Anne; Cobelli, Pablo; Lagubeau, Guillaume

2013-06-01

We report on the experimental observation of waves at a liquid foam surface propagating faster than the bulk shear waves. The existence of such waves has long been debated, but the recent observation of supershear events in a geophysical context has inspired us to search for their existence in a model viscoelastic system. An optimized fast profilometry technique allows us to observe on a liquid foam surface the waves triggered by the impact of a projectile. At high impact velocity, we show that the expected subshear Rayleigh waves are accompanied by faster surface waves that can be identified as supershear Rayleigh waves.

The new wave-ring helical (WRH) slow-wave structure for traveling wave tube amplifiers

NASA Astrophysics Data System (ADS)

Panahi, Nasser; Saviz, S.; Ghorannevis, M.

2017-12-01

In this paper, the new slow-wave structure called wave-ring helix to enhance the power of the traveling wave tubes is introduced. In this new structure, without increasing the length and radius of the helix, the wave motion path can be increased to radiofrequency wave in phase with the electron beam. The results show that in the special frequency range the output power and gain are greater than conventional helix. In this paper, optimization results are presented in cold and hot tests on the new structure. The software CST is used in S-band frequency range.

Optical properties of InAsBi and optimal designs of lattice-matched and strain-balanced III-V semiconductor superlattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Webster, P. T., E-mail: preston.t.webster@asu.edu; Riordan, N. A.; Gogineni, C.

The optical properties of bulk InAs{sub 0.936}Bi{sub 0.064} grown by molecular beam epitaxy on a (100)-oriented GaSb substrate are measured using spectroscopic ellipsometry. The index of refraction and absorption coefficient are measured over photon energies ranging from 44 meV to 4.4 eV and are used to identify the room temperature bandgap energy of bulk InAs{sub 0.936}Bi{sub 0.064} as 60.6 meV. The bandgap of InAsBi is expressed as a function of Bi mole fraction using the band anticrossing model and a characteristic coupling strength of 1.529 eV between the Bi impurity state and the InAs valence band. These results are programmed into a software toolmore » that calculates the miniband structure of semiconductor superlattices and identifies optimal designs in terms of maximizing the electron-hole wavefunction overlap as a function of transition energy. These functionalities are demonstrated by mapping the design spaces of lattice-matched GaSb/InAs{sub 0.911}Sb{sub 0.089} and GaSb/InAs{sub 0.932}Bi{sub 0.068} and strain-balanced InAs/InAsSb, InAs/GaInSb, and InAs/InAsBi superlattices on GaSb. The absorption properties of each of these material systems are directly compared by relating the wavefunction overlap square to the absorption coefficient of each optimized design. Optimal design criteria are provided for key detector wavelengths for each superlattice system. The optimal design mid-wave infrared InAs/InAsSb superlattice is grown using molecular beam epitaxy, and its optical properties are evaluated using spectroscopic ellipsometry and photoluminescence spectroscopy.« less

A frozen Gaussian approximation-based multi-level particle swarm optimization for seismic inversion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jinglai, E-mail: jinglaili@sjtu.edu.cn; Lin, Guang, E-mail: lin491@purdue.edu; Computational Sciences and Mathematics Division, Pacific Northwest National Laboratory, Richland, WA 99352

2015-09-01

In this paper, we propose a frozen Gaussian approximation (FGA)-based multi-level particle swarm optimization (MLPSO) method for seismic inversion of high-frequency wave data. The method addresses two challenges in it: First, the optimization problem is highly non-convex, which makes hard for gradient-based methods to reach global minima. This is tackled by MLPSO which can escape from undesired local minima. Second, the character of high-frequency of seismic waves requires a large number of grid points in direct computational methods, and thus renders an extremely high computational demand on the simulation of each sample in MLPSO. We overcome this difficulty by threemore » steps: First, we use FGA to compute high-frequency wave propagation based on asymptotic analysis on phase plane; Then we design a constrained full waveform inversion problem to prevent the optimization search getting into regions of velocity where FGA is not accurate; Last, we solve the constrained optimization problem by MLPSO that employs FGA solvers with different fidelity. The performance of the proposed method is demonstrated by a two-dimensional full-waveform inversion example of the smoothed Marmousi model.« less

Reduction of the Nonlinear Phase Shift Induced by Stimulated Brillouin Scattering for Bi-Directional Pumping Configuration System Using Particle Swarm Optimization Algorithm

NASA Astrophysics Data System (ADS)

Al-Asadi, H. A.

2013-02-01

We present a theoretical analysis of an additional nonlinear phase shift of backward Stokes wave based on stimulated Brillouin scattering in the system with a bi-directional pumping scheme. We optimize three parameters of the system: the numerical aperture, the optical loss and the pumping wavelength to minimize an additional nonlinear phase shift of backward Stokes waves due to stimulated Brillouin scattering. The optimization is performed with various Brillouin pump powers and the optical reflectivity values are based on the modern, global evolutionary computation algorithm, particle swarm optimization. It is shown that the additional nonlinear phase shift of backward Stokes wave varies with different optical fiber lengths, and can be minimized to less than 0.07 rad according to the particle swarm optimization algorithm for 5 km. The bi-directional pumping configuration system is shown to be efficient when it is possible to transmit the power output to advanced when frequency detuning is negative and delayed when it is positive, with the optimum values of the three parameters to achieve the reduction of an additional nonlinear phase shift.

Multi-Disciplinary Design Optimization Using WAVE

NASA Technical Reports Server (NTRS)

Irwin, Keith

2000-01-01

The current preliminary design tools lack the product performance, quality and cost prediction fidelity required to design Six Sigma products. They are also frequently incompatible with the tools used in detailed design, leading to a great deal of rework and lost or discarded data in the transition from preliminary to detailed design. Thus, enhanced preliminary design tools are needed in order to produce adequate financial returns to the business. To achieve this goal, GEAE has focused on building the preliminary design system around the same geometric 3D solid model that will be used in detailed design. With this approach, the preliminary designer will no longer convert a flowpath sketch into an engine cross section but rather, automatically create 3D solid geometry for structural integrity, life, weight, cost, complexity, producibility, and maintainability assessments. Likewise, both the preliminary design and the detailed design can benefit from the use of the same preliminary part sizing routines. The design analysis tools will also be integrated with the 3D solid model to eliminate manual transfer of data between programs. GEAE has aggressively pursued the computerized control of engineering knowledge for many years. Through its study and validation of 3D CAD programs and processes, GEAE concluded that total system control was not feasible at that time. Prior CAD tools focused exclusively on detail part geometry and Knowledge Based Engineering systems concentrated on rules input and data output. A system was needed to bridge the gap between the two to capture the total system. With the introduction of WAVE Engineering from UGS, the possibilities of an engineering system control device began to formulate. GEAE decided to investigate the new WAVE functionality to accomplish this task. NASA joined GEAE in funding this validation project through Task Order No. 1. With the validation project complete, the second phase under Task Order No. 2 was established to develop an associative control structure (framework) in the UG WAVE environment enabling multi-disciplinary design of turbine propulsion systems. The capabilities of WAVE were evaluated to assess its use as a rapid optimization and productivity tool. This project also identified future WAVE product enhancements that will make the tool still more beneficial for product development.

Optimized coordinates in vibrational coupled cluster calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thomsen, Bo; Christiansen, Ove; Yagi, Kiyoshi

The use of variationally optimized coordinates, which minimize the vibrational self-consistent field (VSCF) ground state energy with respect to orthogonal transformations of the coordinates, has recently been shown to improve the convergence of vibrational configuration interaction (VCI) towards the exact full VCI [K. Yagi, M. Keçeli, and S. Hirata, J. Chem. Phys. 137, 204118 (2012)]. The present paper proposes an incorporation of optimized coordinates into the vibrational coupled cluster (VCC), which has in the past been shown to outperform VCI in approximate calculations where similar restricted state spaces are employed in VCI and VCC. An embarrassingly parallel algorithm for variationalmore » optimization of coordinates for VSCF is implemented and the resulting coordinates and potentials are introduced into a VCC program. The performance of VCC in optimized coordinates (denoted oc-VCC) is examined through pilot applications to water, formaldehyde, and a series of water clusters (dimer, trimer, and hexamer) by comparing the calculated vibrational energy levels with those of the conventional VCC in normal coordinates and VCI in optimized coordinates. For water clusters, in particular, oc-VCC is found to gain orders of magnitude improvement in the accuracy, exemplifying that the combination of optimized coordinates localized to each monomer with the size-extensive VCC wave function provides a supreme description of systems consisting of weakly interacting sub-systems.« less

A Review of High-Order and Optimized Finite-Difference Methods for Simulating Linear Wave Phenomena

NASA Technical Reports Server (NTRS)

Zingg, David W.

1996-01-01

This paper presents a review of high-order and optimized finite-difference methods for numerically simulating the propagation and scattering of linear waves, such as electromagnetic, acoustic, or elastic waves. The spatial operators reviewed include compact schemes, non-compact schemes, schemes on staggered grids, and schemes which are optimized to produce specific characteristics. The time-marching methods discussed include Runge-Kutta methods, Adams-Bashforth methods, and the leapfrog method. In addition, the following fourth-order fully-discrete finite-difference methods are considered: a one-step implicit scheme with a three-point spatial stencil, a one-step explicit scheme with a five-point spatial stencil, and a two-step explicit scheme with a five-point spatial stencil. For each method studied, the number of grid points per wavelength required for accurate simulation of wave propagation over large distances is presented. Recommendations are made with respect to the suitability of the methods for specific problems and practical aspects of their use, such as appropriate Courant numbers and grid densities. Avenues for future research are suggested.

Correlated wave functions for three-particle systems with Coulomb interaction - The muonic helium atom

NASA Technical Reports Server (NTRS)

Huang, K.-N.

1977-01-01

A computational procedure for calculating correlated wave functions is proposed for three-particle systems interacting through Coulomb forces. Calculations are carried out for the muonic helium atom. Variational wave functions which explicitly contain interparticle coordinates are presented for the ground and excited states. General Hylleraas-type trial functions are used as the basis for the correlated wave functions. Excited-state energies of the muonic helium atom computed from 1- and 35-term wave functions are listed for four states.

The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Pawlak, Tomasz; Potrzebowski, Marek J.; Brus, Jiří

2013-01-01

The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.

Generation of multivariate near shore extreme wave conditions based on an extreme value copula for offshore boundary conditions.

NASA Astrophysics Data System (ADS)

Leyssen, Gert; Mercelis, Peter; De Schoesitter, Philippe; Blanckaert, Joris

2013-04-01

Near shore extreme wave conditions, used as input for numerical wave agitation simulations and for the dimensioning of coastal defense structures, need to be determined at a harbour entrance situated at the French North Sea coast. To obtain significant wave heights, the numerical wave model SWAN has been used. A multivariate approach was used to account for the joint probabilities. Considered variables are: wind velocity and direction, water level and significant offshore wave height and wave period. In a first step a univariate extreme value distribution has been determined for the main variables. By means of a technique based on the mean excess function, an appropriate member of the GPD is selected. An optimal threshold for peak over threshold selection is determined by maximum likelihood optimization. Next, the joint dependency structure for the primary random variables is modeled by an extreme value copula. Eventually the multivariate domain of variables was stratified in different classes, each of which representing a combination of variable quantiles with a joint probability, which are used for model simulation. The main variable is the wind velocity, as in the area of concern extreme wave conditions are wind driven. The analysis is repeated for 9 different wind directions. The secondary variable is water level. In shallow waters extreme waves will be directly affected by water depth. Hence the joint probability of occurrence for water level and wave height is of major importance for design of coastal defense structures. Wind velocity and water levels are only dependent for some wind directions (wind induced setup). Dependent directions are detected using a Kendall and Spearman test and appeared to be those with the longest fetch. For these directions, wind velocity and water level extreme value distributions are multivariately linked through a Gumbel Copula. These distributions are stratified into classes of which the frequency of occurrence can be calculated. For the remaining directions the univariate extreme wind velocity distribution is stratified, each class combined with 5 high water levels. The wave height at the model boundaries was taken into account by a regression with the extreme wind velocity at the offshore location. The regression line and the 95% confidence limits where combined with each class. Eventually the wave period is computed by a new regression with the significant wave height. This way 1103 synthetic events were selected and simulated with the SWAN wave model, each of which a frequency of occurrence is calculated for. Hence near shore significant wave heights are obtained with corresponding frequencies. The statistical distribution of the near shore wave heights is determined by sorting the model results in a descending order and accumulating the corresponding frequencies. This approach allows determination of conditional return periods. For example, for the imposed univariate design return periods of 100 years for significant wave height and 30 years for water level, the joint return period for a simultaneous exceedance of both conditions can be computed as 4000 years. Hence, this methodology allows for a probabilistic design of coastal defense structures.

Wave run-up of a possible Anak-Krakatau tsunami on planned and optimized Jakarta Sea Dike

NASA Astrophysics Data System (ADS)

Badriana, M. R.; Bachtiar, H.; Adytia, D.; Sembiring, L.; Andonowati, van Groesen, E.

2017-07-01

The infrastructural plans in the Jakarta Bay to reduce risks of flooding in Jakarta city comprise a large Sea Dike that encloses a retention lake. Part of the planned dike has the shape of the iconic Garuda bird. This paper shows that if in the future an explosion of Anak Krakatau will occur with strength 1/4th of the original Karkatau 1883 explosion, wave crests of 11m and troughs of 6m may collide against the bird's head. As an alternative example, a more optimized design of the dike is constructed that reduces the maximal wave effects considerably.

Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-01-28

We have recently introduced a diabatization scheme, which simultaneously fits and diabatizes adiabatic ab initio electronic wave functions, Zhu and Yarkony J. Chem. Phys. 140, 024112 (2014). The algorithm uses derivative couplings in the defining equations for the diabatic Hamiltonian, H{sup d}, and fits all its matrix elements simultaneously to adiabatic state data. This procedure ultimately provides an accurate, quantifiably diabatic, representation of the adiabatic electronic structure data. However, optimizing the large number of nonlinear parameters in the basis functions and adjusting the number and kind of basis functions from which the fit is built, which provide the essential flexibility,more » has proved challenging. In this work, we introduce a procedure that combines adiabatic state and diabatic state data to efficiently optimize the nonlinear parameters and basis function expansion. Further, we consider using direct properties based diabatizations to initialize the fitting procedure. To address this issue, we introduce a systematic method for eliminating the debilitating (diabolical) singularities in the defining equations of properties based diabatizations. We exploit the observation that if approximate diabatic data are available, the commonly used approach of fitting each matrix element of H{sup d} individually provides a starting point (seed) from which convergence of the full H{sup d} construction algorithm is rapid. The optimization of nonlinear parameters and basis functions and the elimination of debilitating singularities are, respectively, illustrated using the 1,2,3,4{sup 1}A states of phenol and the 1,2{sup 1}A states of NH{sub 3}, states which are coupled by conical intersections.« less

A theoretical study of the reaction of Ti+ with ethane

NASA Astrophysics Data System (ADS)

Moc, Jerzy; Fedorov, Dmitri G.; Gordon, Mark S.

2000-06-01

The doublet and quartet potential energy surfaces for the Ti++C2H6→TiC2H4++H2 and Ti++C2H6→TiCH2++CH4 reactions are studied using density functional theory (DFT) with the B3LYP functional and ab initio coupled cluster CCSD(T) methods with high quality basis sets. Structures have been optimized at the DFT level and the minima connected to each transition state (TS) by following the intrinsic reaction coordinate (IRC). Relative energies are calculated both at the DFT and coupled-cluster levels of theory. The relevant parts of the potential energy surface, especially key transition states, are also studied using multireference wave functions with the final energetics obtained with multireference second-order perturbation theory.

Domain decomposition for aerodynamic and aeroacoustic analyses, and optimization

NASA Technical Reports Server (NTRS)

Baysal, Oktay

1995-01-01

The overarching theme was the domain decomposition, which intended to improve the numerical solution technique for the partial differential equations at hand; in the present study, those that governed either the fluid flow, or the aeroacoustic wave propagation, or the sensitivity analysis for a gradient-based optimization. The role of the domain decomposition extended beyond the original impetus of discretizing geometrical complex regions or writing modular software for distributed-hardware computers. It induced function-space decompositions and operator decompositions that offered the valuable property of near independence of operator evaluation tasks. The objectives have gravitated about the extensions and implementations of either the previously developed or concurrently being developed methodologies: (1) aerodynamic sensitivity analysis with domain decomposition (SADD); (2) computational aeroacoustics of cavities; and (3) dynamic, multibody computational fluid dynamics using unstructured meshes.

Nonlinear Rayleigh wave inversion based on the shuffled frog-leaping algorithm

NASA Astrophysics Data System (ADS)

Sun, Cheng-Yu; Wang, Yan-Yan; Wu, Dun-Shi; Qin, Xiao-Jun

2017-12-01

At present, near-surface shear wave velocities are mainly calculated through Rayleigh wave dispersion-curve inversions in engineering surface investigations, but the required calculations pose a highly nonlinear global optimization problem. In order to alleviate the risk of falling into a local optimal solution, this paper introduces a new global optimization method, the shuffle frog-leaping algorithm (SFLA), into the Rayleigh wave dispersion-curve inversion process. SFLA is a swarm-intelligence-based algorithm that simulates a group of frogs searching for food. It uses a few parameters, achieves rapid convergence, and is capability of effective global searching. In order to test the reliability and calculation performance of SFLA, noise-free and noisy synthetic datasets were inverted. We conducted a comparative analysis with other established algorithms using the noise-free dataset, and then tested the ability of SFLA to cope with data noise. Finally, we inverted a real-world example to examine the applicability of SFLA. Results from both synthetic and field data demonstrated the effectiveness of SFLA in the interpretation of Rayleigh wave dispersion curves. We found that SFLA is superior to the established methods in terms of both reliability and computational efficiency, so it offers great potential to improve our ability to solve geophysical inversion problems.

Optimal Length Scale for a Turbulent Dynamo.

PubMed

Sadek, Mira; Alexakis, Alexandros; Fauve, Stephan

2016-02-19

We demonstrate that there is an optimal forcing length scale for low Prandtl number dynamo flows that can significantly reduce the required energy injection rate. The investigation is based on simulations of the induction equation in a periodic box of size 2πL. The flows considered are the laminar and turbulent ABC flows forced at different forcing wave numbers k_{f}, where the turbulent case is simulated using a subgrid turbulence model. At the smallest allowed forcing wave number k_{f}=k_{min}=1/L the laminar critical magnetic Reynolds number Rm_{c}^{lam} is more than an order of magnitude smaller than the turbulent critical magnetic Reynolds number Rm_{c}^{turb} due to the hindering effect of turbulent fluctuations. We show that this hindering effect is almost suppressed when the forcing wave number k_{f} is increased above an optimum wave number k_{f}L≃4 for which Rm_{c}^{turb} is minimum. At this optimal wave number, Rm_{c}^{turb} is smaller by more than a factor of 10 than the case forced in k_{f}=1. This leads to a reduction of the energy injection rate by 3 orders of magnitude when compared to the case where the system is forced at the largest scales and thus provides a new strategy for the design of a fully turbulent experimental dynamo.

New methods for engineering site characterization using reflection and surface wave seismic survey

NASA Astrophysics Data System (ADS)

Chaiprakaikeow, Susit

This study presents two new seismic testing methods for engineering application, a new shallow seismic reflection method and Time Filtered Analysis of Surface Waves (TFASW). Both methods are described in this dissertation. The new shallow seismic reflection was developed to measure reflection at a single point using two to four receivers, assuming homogeneous, horizontal layering. It uses one or more shakers driven by a swept sine function as a source, and the cross-correlation technique to identify wave arrivals. The phase difference between the source forcing function and the ground motion due to the dynamic response of the shaker-ground interface was corrected by using a reference geophone. Attenuated high frequency energy was also recovered using the whitening in frequency domain. The new shallow seismic reflection testing was performed at the crest of Porcupine Dam in Paradise, Utah. The testing used two horizontal Vibroseis sources and four receivers for spacings between 6 and 300 ft. Unfortunately, the results showed no clear evidence of the reflectors despite correction of the magnitude and phase of the signals. However, an improvement in the shape of the cross-correlations was noticed after the corrections. The results showed distinct primary lobes in the corrected cross-correlated signals up to 150 ft offset. More consistent maximum peaks were observed in the corrected waveforms. TFASW is a new surface (Rayleigh) wave method to determine the shear wave velocity profile at a site. It is a time domain method as opposed to the Spectral Analysis of Surface Waves (SASW) method, which is a frequency domain method. This method uses digital filtering to optimize bandwidth used to determine the dispersion curve. Results from testings at three different sites in Utah indicated good agreement with the dispersion curves measured using both TFASW and SASW methods. The advantage of TFASW method is that the dispersion curves had less scatter at long wavelengths as a result from wider bandwidth used in those tests.

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

Warm vegetarians? Heat waves and diet shifts in tadpoles.

PubMed

Carreira, B M; Segurado, P; Orizaola, G; Gonçalves, N; Pinto, V; Laurila, A; Rebelo, R

2016-11-01

Temperature can play an important role in determining the feeding preferences of ectotherms. In light of the warmer temperatures arising with the current climatic changes, omnivorous ectotherms may perform diet shifts toward higher herbivory to optimize energetic intake. Such diet shifts may also occur during heat waves, which are projected to become more frequent, intense, and longer lasting in the future. Here, we investigated how heat waves of different duration affect feeding preferences in omnivorous anuran tadpoles and how these choices affect larval life history. In laboratory experiments, we fed tadpoles of three species on animal, plant, or mixed diet and exposed them to short heat waves (similar to the heat waves these species experience currently) or long heat waves (predicted to increase under climate change). We estimated the dietary choices of tadpoles fed on the mixed diet using stable isotopes and recorded tadpole survival and growth, larval period, and mass at metamorphosis. Tadpole feeding preferences were associated with their thermal background, with herbivory increasing with breeding temperature in nature. Patterns in survival, growth, and development generally support decreased efficiency of carnivorous diets and increased efficiency or higher relative quality of herbivorous diets at higher temperatures. All three species increased herbivory in at least one of the heat wave treatments, but the responses varied among species. Diet shifts toward higher herbivory were maladaptive in one species, but beneficial in the other two. Higher herbivory in omnivorous ectotherms under warmer temperatures may impact species differently and further contribute to changes in the structure and function of freshwater environments. © 2016 by the Ecological Society of America.

Advances in Quantum Trajectory Approaches to Dynamics

NASA Astrophysics Data System (ADS)

Askar, Attila

2001-03-01

The quantum fluid dynamics (QFD) formulation is based on the separation of the amplitude and phase of the complex wave function in Schrodinger's equation. The approach leads to conservation laws for an equivalent "gas continuum". The Lagrangian [1] representation corresponds to following the particles of the fluid continuum, i. e. calculating "quantum trajectories". The Eulerian [2] representation on the other hand, amounts to observing the dynamics of the gas continuum at the points of a fixed coordinate frame. The combination of several factors leads to a most encouraging computational efficiency. QFD enables the numerical analysis to deal with near monotonic amplitude and phase functions. The Lagrangian description concentrates the computation effort to regions of highest probability as an optimal adaptive grid. The Eulerian representation allows the study of multi-coordinate problems as a set of one-dimensional problems within an alternating direction methodology. An explicit time integrator limits the increase in computational effort with the number of discrete points to linear. Discretization of the space via local finite elements [1,2] and global radial functions [3] will be discussed. Applications include wave packets in four-dimensional quadratic potentials and two coordinate photo-dissociation problems for NOCl and NO2. [1] "Quantum fluid dynamics (QFD) in the Lagrangian representation with applications to photo-dissociation problems", F. Sales, A. Askar and H. A. Rabitz, J. Chem. Phys. 11, 2423 (1999) [2] "Multidimensional wave-packet dynamics within the fluid dynamical formulation of the Schrodinger equation", B. Dey, A. Askar and H. A. Rabitz, J. Chem. Phys. 109, 8770 (1998) [3] "Solution of the quantum fluid dynamics equations with radial basis function interpolation", Xu-Guang Hu, Tak-San Ho, H. A. Rabitz and A. Askar, Phys. Rev. E. 61, 5967 (2000)

Properties of resonance wave functions.

NASA Technical Reports Server (NTRS)

More, R. M.; Gerjuoy, E.

1973-01-01

Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.

Global seismic attenuation imaging using full-waveform inversion: a comparative assessment of different choices of misfit functionals

NASA Astrophysics Data System (ADS)

Karaoǧlu, Haydar; Romanowicz, Barbara

2018-02-01

We present the results of synthetic tests that aim at evaluating the relative performance of three different definitions of misfit functionals in the context of 3-D imaging of shear wave attenuation in the earth's upper mantle at the global scale, using long-period full-waveform data. The synthetic tests are conducted with simple hypothetical upper-mantle models that contain Qμ anomalies centred at different depths and locations, with or without additional seismic velocity anomalies. To build synthetic waveform data sets, we performed simulations of 50 events in the hypothetical (target) models, using the spectral element method, filtered in the period range 60-400 s. The selected events are chosen among 273 events used in the development of radially anisotropic model SEMUCB-WM1 and recorded at 495 stations worldwide. The synthetic Z-component waveforms correspond to paths and time intervals (fundamental mode and overtone Rayleigh waves) that exist in the real waveform data set. The inversions for shear attenuation structure are carried out using a Gauss-Newton optimization scheme in which the gradient and Hessian are computed using normal mode perturbation theory. The three different misfit functionals considered are based on time domain waveform (WF) and waveform envelope (E-WF) differences, as well as spectral amplitude ratios (SA), between observed and predicted waveforms. We evaluate the performance of the three misfit functional definitions in the presence of seismic noise and unresolved S-wave velocity heterogeneity and discuss the relative importance of physical dispersion effects due to 3-D Qμ structure. We observed that the performance of WF is poorer than the other two misfit functionals in recovering attenuation structure, unless anelastic dispersion effects are taken into account in the calculation of partial derivatives. WF also turns out to be more sensitive to seismic noise than E-WF and SA. Overall, SA performs best for attenuation imaging. Our tests show that it is important to account for 3-D elastic effects (focusing) before inverting for Qμ. Additionally, we show that including high signal-to-noise ratio overtone wave packets is necessary to resolve Qμ structure at depths greater than 250 km.

On Richardson extrapolation for low-dissipation low-dispersion diagonally implicit Runge-Kutta schemes

NASA Astrophysics Data System (ADS)

Havasi, Ágnes; Kazemi, Ehsan

2018-04-01

In the modeling of wave propagation phenomena it is necessary to use time integration methods which are not only sufficiently accurate, but also properly describe the amplitude and phase of the propagating waves. It is not clear if amending the developed schemes by extrapolation methods to obtain a high order of accuracy preserves the qualitative properties of these schemes in the perspective of dissipation, dispersion and stability analysis. It is illustrated that the combination of various optimized schemes with Richardson extrapolation is not optimal for minimal dissipation and dispersion errors. Optimized third-order and fourth-order methods are obtained, and it is shown that the proposed methods combined with Richardson extrapolation result in fourth and fifth orders of accuracy correspondingly, while preserving optimality and stability. The numerical applications include the linear wave equation, a stiff system of reaction-diffusion equations and the nonlinear Euler equations with oscillatory initial conditions. It is demonstrated that the extrapolated third-order scheme outperforms the recently developed fourth-order diagonally implicit Runge-Kutta scheme in terms of accuracy and stability.

WaveSAX device: design optimization through scale modelling and a PTO strategical control system

NASA Astrophysics Data System (ADS)

Peviani, Maximo; Danelli, Andrea; Dadone, Gianluca; Dalmasso, Alberto

2017-04-01

WaveSAX is an innovative OWC (Oscillating Water Column) device for the generation of electricity from wave power, conceived to be installed in coastal marine structures, such as ports and harbours. The device - especially designed for the typical wave climate of Mediterranean Sea - is characterized by two important aspects: flexibility to fit in different structural configurations and replication in a large number of units. A model of the WaveSAX device on a scale 1:5 has been built and tested in the ocean tank at Ecole Centrale de Nantes (France). The study aimed to analyse the behaviour of the device, including two Wells turbine configurations (with three and four blades), with regular and irregular wave conditions in the ocean wave tank. The model and the wave basin were equipped with a series of sensors which allowed to measure the following parameters during the tests: pressure in different points inside the device, the free water surface displacement inside and outside the device, the rotational velocity and the torque at the top of the axis. The tests had the objective to optimize the device design, especially as far as the characteristics of the rotor of the turbine is concern. Although the performance of the WaveSAX has been satisfactory for regular wave conditions, the behaviour of the Wells turbines for irregular wave climate has shown limitations in terms of maintaining the capacity to transform hydraulics energy into mechanical power. To optimize the efficiency of the turbine, an electronical system has been built on the basis of the ocean tank tests. It allows to continuously monitor and command the rotational speed and the torque of the rotor connected with the turbine, and to control in real time the electrical flow of a motor-generator, either absorbing energy as a generator, or providing power to the turbine working as an engine. Two strategies - based on the velocity and the torque control - have been investigate in the electronic test bench simulating four wave conditions previously tested in the ocean tank at the ECN (Nantes, France). The results showed a satisfactory behaviour of the system and allowed to define the optimal velocity and torque conditions to maximize the PTO. REFERENCES 1. M. Peviani, 2015, 'WAVESAX device: conceptual design and perspectives', 8th European Seminar OWEMES 2015, Offshore Wind and other marine renewable Energies in Mediterranean and European Seas, Rome, Italy 2. B. Holmes, K. Nielsen, 2010, Guidelines for the Development & Testing of Wave Energy Systems, OES-IA Annex II Task 2.1, Report T02-2.1 3. G. Agate, A. Amicarelli, M. Peviani, 2014, 'Analisi fluidodinamica di un prototipo per la conversione di energia da moto ondoso: ottimizzazione della componente fissa e stime preliminari di potenza assorbita con la girante', RSE Ricerca di Sistema, Report 14001669 4. G. Agate, A. Amicarelli, A. Danelli, M. Peviani, 2015, 'Ottimizzazione del disegno di un dispositivo di generazione d'energia dal moto ondoso: simulazioni numeriche e studi in vasca di laboratorio idraulico, RSE Ricerca di Sistema, Report 15000671 5. A. Agate, A. Amicarelli, A. Danelli, M. Peviani, 2015. 'Optimization of the WaveSAX device: numerical modelling and ocean wave basin tests', VI International Conference on Computational Methods in Marine Engineering MARINE 2015, Rome, Italy 6. A. Danelli, M. Peviani, 2016. 'Performance evaluation of an innovative device to transform wave power into electric energy in ports and harbours". CORE 2nd International Conference on Offshore Renewable Energy; Glasgow, UK 7. M. Peviani, A. Danelli, G. Agate, F. Thiebaut, 2014, 'WAVETUBE RSE1, addressed to test an innovative device to transform wave power into electric energy in ports and harbours', Infrastructure post access report in the MARINET project framework 8. M. Peviani, A. Danelli, G. Agate, S. Bourdier, 2015, WAVESAX RSE2, addressed to test an innovative device to transform wave power into electric energy in ports and harbours', Infrastructure post access report in the MARINET project framework.

The dynamical core of the Aeolus 1.0 statistical-dynamical atmosphere model: validation and parameter optimization

NASA Astrophysics Data System (ADS)

Totz, Sonja; Eliseev, Alexey V.; Petri, Stefan; Flechsig, Michael; Caesar, Levke; Petoukhov, Vladimir; Coumou, Dim

2018-02-01

We present and validate a set of equations for representing the atmosphere's large-scale general circulation in an Earth system model of intermediate complexity (EMIC). These dynamical equations have been implemented in Aeolus 1.0, which is a statistical-dynamical atmosphere model (SDAM) and includes radiative transfer and cloud modules (Coumou et al., 2011; Eliseev et al., 2013). The statistical dynamical approach is computationally efficient and thus enables us to perform climate simulations at multimillennia timescales, which is a prime aim of our model development. Further, this computational efficiency enables us to scan large and high-dimensional parameter space to tune the model parameters, e.g., for sensitivity studies.Here, we present novel equations for the large-scale zonal-mean wind as well as those for planetary waves. Together with synoptic parameterization (as presented by Coumou et al., 2011), these form the mathematical description of the dynamical core of Aeolus 1.0.We optimize the dynamical core parameter values by tuning all relevant dynamical fields to ERA-Interim reanalysis data (1983-2009) forcing the dynamical core with prescribed surface temperature, surface humidity and cumulus cloud fraction. We test the model's performance in reproducing the seasonal cycle and the influence of the El Niño-Southern Oscillation (ENSO). We use a simulated annealing optimization algorithm, which approximates the global minimum of a high-dimensional function.With non-tuned parameter values, the model performs reasonably in terms of its representation of zonal-mean circulation, planetary waves and storm tracks. The simulated annealing optimization improves in particular the model's representation of the Northern Hemisphere jet stream and storm tracks as well as the Hadley circulation.The regions of high azonal wind velocities (planetary waves) are accurately captured for all validation experiments. The zonal-mean zonal wind and the integrated lower troposphere mass flux show good results in particular in the Northern Hemisphere. In the Southern Hemisphere, the model tends to produce too-weak zonal-mean zonal winds and a too-narrow Hadley circulation. We discuss possible reasons for these model biases as well as planned future model improvements and applications.

Optimal Analysis of Left Atrial Strain by Speckle Tracking Echocardiography: P-wave versus R-wave Trigger.

PubMed

Hayashi, Shuji; Yamada, Hirotsugu; Bando, Mika; Saijo, Yoshihito; Nishio, Susumu; Hirata, Yukina; Klein, Allan L; Sata, Masataka

2015-08-01

Left atrial (LA) strain analysis using speckle tracking echocardiography is useful for assessing LA function. However, there is no established procedure for this method. Most investigators have determined the electrocardiographic R-wave peak as the starting point for LA strain analysis. To test our hypothesis that P-wave onset should be used as the starting point, we measured LA strain using 2 different starting points and compared the strain values with the corresponding LA volume indices obtained by three-dimensional (3D) echocardiography. We enrolled 78 subjects (61 ± 17 years, 25 males) with and without various cardiac diseases in this study and assessed global longitudinal LA strain by two-dimensional speckle tracking strain echocardiography using EchoPac software. We used either R-wave peak or P-wave onset as the starting point for determining LA strains during the reservoir (Rres, Pres), conduit (Rcon, Pcon), and booster pump (Rpump, Ppump) phases. We determined the maximum, minimum, and preatrial contraction LA volumes, and calculated the LA total, passive, and active emptying fractions using 3D echocardiography. The correlation between Pres and LA total emptying fraction was better than the correlation between Rres and LA total emptying fraction (r = 0.458 vs. 0.308, P = 0.026). Pcon and Ppump exhibited better correlation with the corresponding 3D echocardiographic parameters than Rcon (r = 0.560 vs. 0.479, P = 0.133) and Rpump (r = 0.577 vs. 0.345, P = 0.003), respectively. LA strain in any phase should be analyzed using P-wave onset as the starting point rather than R-wave peak. © 2014, Wiley Periodicals, Inc.

Low-Level Detection of a Bacillus Anthracis Simulant using Love-Wave Biosensors on 36 Degree YX LiTaO3

DOE Office of Scientific and Technical Information (OSTI.GOV)

BRANCH,DARREN W.; BROZIK,SUSAN M.

Crucial to low-level detection of biowarfare agents in aqueous environments is the mass sensitivity optimization of Love-wave acoustic sensors. The present work is an experimental study of 36{sup o} YX cut LiTaO{sub 3} based Love-wave devices for detection of pathogenic spores in aqueous conditions. Given that the detection limit (DL) of Love-wave based sensors is a strong function of the overlying waveguide, two waveguide materials have been investigated, which are polyimide and polystyrene. To determine the mass sensitivity of Love-wave sensor, bovine serum albumin (BSA) protein was injected into the Love-wave test cell while recording magnitude and phase shift acrossmore » each sensor. Polyimide had the lowest mass detection limit with an estimated value of 1-2 ng/cm{sup 2}, as compared to polystyrene where DL = 2.0 ng/cm{sup 2}. Suitable chemistries were used to orient antibodies on the Love-wave sensor using adsorbed protein G. The thickness of each biofilm was measured using ellipsometry from which the surface concentrations were calculated. The monoclonal antibody BD8 with a high degree of selectivity for anthrax spores was used to capture the non-pathogenic simulant B. thuringiensis B8 spores. Bacillus Subtilis spores were used as a negative control to determine whether significant non-specific binding would occur. Spore aliquots were prepared using an optical counting method, which permitted removal of background particles for consistent sample preparation. This work demonstrates that Love-wave devices can be used to detect B. anthracis simulant below reported infectious levels.« less

Some simple solutions of Schrödinger's equation for a free particle or for an oscillator

NASA Astrophysics Data System (ADS)

Andrews, Mark

2018-05-01

For a non-relativistic free particle, we show that the evolution of some simple initial wave functions made up of linear segments can be expressed in terms of Fresnel integrals. Examples include the square wave function and the triangular wave function. The method is then extended to wave functions made from quadratic elements. The evolution of all these initial wave functions can also be found for the harmonic oscillator by a transformation of the free evolutions.

Charging System Optimization of Triboelectric Nanogenerator for Water Wave Energy Harvesting and Storage.

PubMed

Yao, Yanyan; Jiang, Tao; Zhang, Limin; Chen, Xiangyu; Gao, Zhenliang; Wang, Zhong Lin

2016-08-24

Ocean waves are one of the most promising renewable energy sources for large-scope applications due to the abundant water resources on the earth. Triboelectric nanogenerator (TENG) technology could provide a new strategy for water wave energy harvesting. In this work, we investigated the charging characteristics of utilizing a wavy-structured TENG to charge a capacitor under direct water wave impact and under enclosed ball collision, by combination of theoretical calculations and experimental studies. The analytical equations of the charging characteristics were theoretically derived for the two cases, and they were calculated for various load capacitances, cycle numbers, and structural parameters such as compression deformation depth and ball size or mass. Under the direct water wave impact, the stored energy and maximum energy storage efficiency were found to be controlled by deformation depth, while the stored energy and maximum efficiency can be optimized by the ball size under the enclosed ball collision. Finally, the theoretical results were well verified by the experimental tests. The present work could provide strategies for improving the charging performance of TENGs toward effective water wave energy harvesting and storage.

Overview of the new capabilities of TORIC-v6 and comparison with TORIC-v5

NASA Astrophysics Data System (ADS)

Bilato, R.; Brambilla, M.; Bertelli, N.

2016-10-01

Since its release, version 5 (v5) of the full-wave TORIC code, characterized by an optimized parallelized solver for its routinely use in TRANSP package, has been ameliorated in many technical issues, e.g. the plasma-vacuum transition and the full-spectrum antenna modeling. For the WPCD-benchmark cases a good agreement between the new version, v6, and v5 is found. The major improvement, however, has been done in interfacing TORIC-v6 with the Fokker-Planck SSFPQL solver to account for the back-reaction of ICRF and NBI heating on the wave propagation and absorption. Special algorithms have been developed for SSFPQL for the numerical precision at high pitch-angle resolution and to evaluate the generalized dispersion function directly from the numerical solution. Care has been spent in automatizing the non-linear loop between TORIC-v6 and SSFPQL. In v6 the description of wave absorption at high-harmonics has been revised and applied to DEMO. For high-harmonic regimes there is an ongoing activity on the comparison with AORSA.

Extremely low-frequency Lamb wave band gaps in a sandwich phononic crystal thin plate

NASA Astrophysics Data System (ADS)

Shen, Li; Wu, Jiu Hui; Liu, Zhangyi; Fu, Gang

2015-11-01

In this paper, a kind of sandwich phononic crystal (PC) plate with silicon rubber scatterers embedded in polymethyl methacrylate (PMMA) matrix is proposed to demonstrate its low-frequency Lamb wave band gap (BG) characteristics. The dispersion relationship and the displacement vector fields of the basic slab modes and the locally resonant modes are investigated to show the BG formation mechanism. The anti-symmetric Lamb wave BG is further studied due to its important function in reducing vibration. The analysis on the BG characteristics of the PC through changing their geometrical parameters is performed. By optimizing the structure, a sandwich PC plate with a thickness of only 3 mm and a lower boundary (as low as 23.9 Hz) of the first anti-symmetric BG is designed. Finally, sound insulation experiment on a sandwich PC plate with the thickness of only 2.5 mm is conducted, showing satisfactory noise reduction effect in the frequency range of the anti-symmetric Lamb BG. Therefore, this kind of sandwich PC plate has potential applications in controlling vibration and noise in low-frequency ranges.

Optimizing Spectral Wave Estimates with Adjoint-Based Sensitivity Maps

DTIC Science & Technology

2014-02-18

J, Orzech MD, Ngodock HE (2013) Validation of a wave data assimilation system based on SWAN. Geophys Res Abst, (15), EGU2013-5951-1, EGU General ...surface wave spectra. Sensitivity maps are generally constructed for a selected system indicator (e.g., vorticity) by computing the differential of...spectral action balance Eq. 2, generally initialized at the off- shore boundary with spectral wave and other outputs from regional models such as

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

PubMed

Schlüns, Danny; Franchini, Mirko; Götz, Andreas W; Neugebauer, Johannes; Jacob, Christoph R; Visscher, Lucas

2017-02-05

We present a new implementation of analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived and discussed in detail for various FDE and sDFT setups. The parallel implementation is numerically verified and geometry optimizations with different functional combinations (LDA/TF and PW91/PW91K) are conducted and compared to reference data. Our results confirm that sDFT-LDA/TF yields good equilibrium distances for the systems studied here (mean absolute deviation: 0.09 Å) compared to reference wave-function theory results. However, sDFT-PW91/PW91k quite consistently yields smaller equilibrium distances (mean absolute deviation: 0.23 Å). The flexibility of our new implementation is demonstrated for an HCN-trimer test system, for which several different setups are applied. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

NASA Astrophysics Data System (ADS)

Al-Saidi, W. A.; Walter, E. J.; Rappe, A. M.

2008-02-01

We report Hartree-Fock (HF)-based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method [A. M. Rappe , Phys. Rev. B 41, 1227 (1990)] improves plane-wave convergence. Norm-conserving HF pseudopotentials are found to develop long-range non-Coulombic behavior which does not decay faster than 1/r , and is nonlocal. This behavior, which stems from the nonlocality of the exchange potential, is remedied using a recently developed self-consistent procedure [J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005)]. The resulting pseudopotentials slightly violate the norm conservation of the core charge. We calculated several atomic properties using these pseudopotentials, and the results are in good agreement with all-electron HF values. The dissociation energies, equilibrium bond lengths, and frequencies of vibration of several dimers obtained with these HF pseudopotentials and plane waves are also in good agreement with all-electron results.

Lower hybrid accessibility in a large, hot reversed field pinch

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dziubek, R.A.; Harvey, R.W.; Hokin, S.A.

1995-11-01

Accessibility and damping of the slow wave in a reversed field pinch (RFP) plasma is investigated theoretically, using projected Reversed Field Experiment (RFX) plasma parameters. By numerically solving the hot plasma dispersion relation, regions of propagation are found and the possibility of mode conversion is analyzed. If the parallel index of refraction of the wave is chosen judiciously at the edge of the plasma, the slow wave is accessible to a target region located just inside the reversal surface without mode conversion. Landau damping is also optimized in this region. A representative fast electron population is then added in ordermore » to determine its effect on accessibility and damping. The presence of these electrons, whose parameters were estimated by extrapolation of Madison Symmetric Torus (MST) data, does not affect the accessibility of the wave. However, the initial phase velocity of the wave needs to be increased somewhat in order to maintain optimal damping in the target zone.« less

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions.

PubMed

West, Aaron C; Schmidt, Michael W; Gordon, Mark S; Ruedenberg, Klaus

2017-02-09

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the juxtaposed nonbonded quasi-atoms and a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions, and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. The theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.

Punctuated equilibrium and shock waves in molecular models of biological evolution.

PubMed

Saakian, David B; Ghazaryan, Makar H; Hu, Chin-Kun

2014-08-01

We consider the dynamics in infinite population evolution models with a general symmetric fitness landscape. We find shock waves, i.e., discontinuous transitions in the mean fitness, in evolution dynamics even with smooth fitness landscapes, which means that the search for the optimal evolution trajectory is more complicated. These shock waves appear in the case of positive epistasis and can be used to represent punctuated equilibria in biological evolution during long geological time scales. We find exact analytical solutions for discontinuous dynamics at the large-genome-length limit and derive optimal mutation rates for a fixed fitness landscape to send the population from the initial configuration to some final configuration in the fastest way.

Optimizing Vetoes for Gravitational-wave Transient Searches

NASA Technical Reports Server (NTRS)

Essick, R.; Blackburn, Lindy L.; Katsavounidis, E.

2014-01-01

Interferometric gravitational-wave detectors like LIGO, GEO600 and Virgo record a surplus of information above and beyond possible gravitational-wave events. These auxiliary channels capture information about the state of the detector and its surroundings which can be used to infer potential terrestrial noise sources of some gravitational-wave-like events. We present an algorithm addressing the ordering (or equivalently optimizing) of such information from auxiliary systems in gravitational-wave detectors to establish veto conditions in searches for gravitational-wave transients. The procedure was used to identify vetoes for searches for unmodelled transients by the LIGO and Virgo collaborations during their science runs from 2005 through 2007. In this work we present the details of the algorithm; we also use a limited amount of data from LIGO's past runs in order to examine the method, compare it with other methods, and identify its potential to characterize the instruments themselves. We examine the dependence of Receiver Operating Characteristic curves on the various parameters of the veto method and the implementation on real data. We find that the method robustly determines important auxiliary channels, ordering them by the apparent strength of their correlations to the gravitational-wave channel. This list can substantially reduce the background of noise events in the gravitational-wave data. In this way it can identify the source of glitches in the detector as well as assist in establishing confidence in the detection of gravitational-wave transients.

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

DOE PAGES

Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.; ...

2018-04-19

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.« less

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.« less

Comparison of filtering methods for extracellular gastric slow wave recordings.

PubMed

Paskaranandavadivel, Niranchan; O'Grady, Gregory; Du, Peng; Cheng, Leo K

2013-01-01

Extracellular recordings are used to define gastric slow wave propagation. Signal filtering is a key step in the analysis and interpretation of extracellular slow wave data; however, there is controversy and uncertainty regarding the appropriate filtering settings. This study investigated the effect of various standard filters on the morphology and measurement of extracellular gastric slow waves. Experimental extracellular gastric slow waves were recorded from the serosal surface of the stomach from pigs and humans. Four digital filters: finite impulse response filter (0.05-1 Hz); Savitzky-Golay filter (0-1.98 Hz); Bessel filter (2-100 Hz); and Butterworth filter (5-100 Hz); were applied on extracellular gastric slow wave signals to compare the changes temporally (morphology of the signal) and spectrally (signals in the frequency domain). The extracellular slow wave activity is represented in the frequency domain by a dominant frequency and its associated harmonics in diminishing power. Optimal filters apply cutoff frequencies consistent with the dominant slow wave frequency (3-5 cpm) and main harmonics (up to ≈ 2 Hz). Applying filters with cutoff frequencies above or below the dominant and harmonic frequencies was found to distort or eliminate slow wave signal content. Investigators must be cognizant of these optimal filtering practices when detecting, analyzing, and interpreting extracellular slow wave recordings. The use of frequency domain analysis is important for identifying the dominant and harmonics of the signal of interest. Capturing the dominant frequency and major harmonics of slow wave is crucial for accurate representation of slow wave activity in the time domain. Standardized filter settings should be determined. © 2012 Blackwell Publishing Ltd.

Transitioning NWChem to the Next Generation of Manycore Machines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bylaska, Eric J.; Apra, Edoardo; Kowalski, Karol

The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM,more » AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.« less

Performance Optimization of Marine Science and Numerical Modeling on HPC Cluster

PubMed Central

Yang, Dongdong; Yang, Hailong; Wang, Luming; Zhou, Yucong; Zhang, Zhiyuan; Wang, Rui; Liu, Yi

2017-01-01

Marine science and numerical modeling (MASNUM) is widely used in forecasting ocean wave movement, through simulating the variation tendency of the ocean wave. Although efforts have been devoted to improve the performance of MASNUM from various aspects by existing work, there is still large space unexplored for further performance improvement. In this paper, we aim at improving the performance of propagation solver and data access during the simulation, in addition to the efficiency of output I/O and load balance. Our optimizations include several effective techniques such as the algorithm redesign, load distribution optimization, parallel I/O and data access optimization. The experimental results demonstrate that our approach achieves higher performance compared to the state-of-the-art work, about 3.5x speedup without degrading the prediction accuracy. In addition, the parameter sensitivity analysis shows our optimizations are effective under various topography resolutions and output frequencies. PMID:28045972

Optimal one-section and two-section circular sound-absorbing duct liners for plane-wave and monopole sources without flow

NASA Technical Reports Server (NTRS)

Lester, H. C.; Posey, J. W.

1976-01-01

A discrete frequency study is made of the influence of source characteristics on the optimal properties of acoustically lined uniform and two section ducts. Two simplified sources, a plane wave and a monopole, are considered in some detail and over a greater frequency range than has been previously studied. Source and termination impedance effects are given limited examination. An example of a turbomachinery source and three associated source variants is also presented. Optimal liner designs based on modal theory approach the Cremer criterion at low frequencies and the geometric acoustics limit at high frequencies. Over an intermediate frequency range, optimal two section liners produced higher transmission losses than did the uniform configurations. Source distribution effects were found to have a significant effect on optimal liner design, but source and termination impedance effects appear to be relatively unimportant.

The multifacet graphically contracted function method. I. Formulation and implementation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that bothmore » the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.« less

Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: a path for the optimization of low-energy many-body bases.

PubMed

Reboredo, Fernando A; Kim, Jeongnim

2014-02-21

A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo, J. Chem. Phys. 136, 204101 (2012)] and some ideas of the correlation function Monte Carlo approach [D. M. Ceperley and B. Bernu, J. Chem. Phys. 89, 6316 (1988)]. In order to allow the evolution in imaginary time to describe the density matrix, we remove the fixed-node restriction using complex antisymmetric guiding wave functions. In the process we obtain a parallel algorithm that optimizes a small subspace of the many-body Hilbert space to provide maximum overlap with the subspace spanned by the lowest-energy eigenstates of a many-body Hamiltonian. We show in a model system that the partition function is progressively maximized within this subspace. We show that the subspace spanned by the small basis systematically converges towards the subspace spanned by the lowest energy eigenstates. Possible applications of this method for calculating the thermodynamic properties of many-body systems near the ground state are discussed. The resulting basis can also be used to accelerate the calculation of the ground or excited states with quantum Monte Carlo.

Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: A path for the optimization of low-energy many-body bases

NASA Astrophysics Data System (ADS)

Reboredo, Fernando A.; Kim, Jeongnim

2014-02-01

A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo, J. Chem. Phys. 136, 204101 (2012)] and some ideas of the correlation function Monte Carlo approach [D. M. Ceperley and B. Bernu, J. Chem. Phys. 89, 6316 (1988)]. In order to allow the evolution in imaginary time to describe the density matrix, we remove the fixed-node restriction using complex antisymmetric guiding wave functions. In the process we obtain a parallel algorithm that optimizes a small subspace of the many-body Hilbert space to provide maximum overlap with the subspace spanned by the lowest-energy eigenstates of a many-body Hamiltonian. We show in a model system that the partition function is progressively maximized within this subspace. We show that the subspace spanned by the small basis systematically converges towards the subspace spanned by the lowest energy eigenstates. Possible applications of this method for calculating the thermodynamic properties of many-body systems near the ground state are discussed. The resulting basis can also be used to accelerate the calculation of the ground or excited states with quantum Monte Carlo.

Photon wave function formalism for analysis of Mach–Zehnder interferometer and sum-frequency generation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ritboon, Atirach, E-mail: atirach.3.14@gmail.com; Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90112; Daengngam, Chalongrat, E-mail: chalongrat.d@psu.ac.th

2016-08-15

Biakynicki-Birula introduced a photon wave function similar to the matter wave function that satisfies the Schrödinger equation. Its second quantization form can be applied to investigate nonlinear optics at nearly full quantum level. In this paper, we applied the photon wave function formalism to analyze both linear optical processes in the well-known Mach–Zehnder interferometer and nonlinear optical processes for sum-frequency generation in dispersive and lossless medium. Results by photon wave function formalism agree with the well-established Maxwell treatments and existing experimental verifications.

Generic short-time propagation of sharp-boundaries wave packets

NASA Astrophysics Data System (ADS)

Granot, E.; Marchewka, A.

2005-11-01

A general solution to the "shutter" problem is presented. The propagation of an arbitrary initially bounded wave function is investigated, and the general solution for any such function is formulated. It is shown that the exact solution can be written as an expression that depends only on the values of the function (and its derivatives) at the boundaries. In particular, it is shown that at short times (t << 2mx2/hbar, where x is the distance to the boundaries) the wave function propagation depends only on the wave function's values (or its derivatives) at the boundaries of the region. Finally, we generalize these findings to a non-singular wave function (i.e., for wave packets with finite-width boundaries) and suggest an experimental verification.

Bifocal Fresnel Lens Based on the Polarization-Sensitive Metasurface

NASA Astrophysics Data System (ADS)

Markovich, Hen; Filonov, Dmitrii; Shishkin, Ivan; Ginzburg, Pavel

2018-05-01

Thin structured surfaces allow flexible control over propagation of electromagnetic waves. Focusing and polarization state analysis are among functions, required for effective manipulation of radiation. Here a polarization sensitive Fresnel zone plate lens is proposed and experimentally demonstrated for GHz spectral range. Two spatially separated focal spots for orthogonal polarizations are obtained by designing metasurface pattern, made of overlapping tightly packed cross and rod shaped antennas with a strong polarization selectivity. Optimized subwavelength pattern allows multiplexing two different lenses with low polarization crosstalk on the same substrate and provides a control over focal spots of the lens only by changing of the polarization state of the incident wave. More than a wavelength separation between the focal spots was demonstrated for a broad spectral range, covering half a decade in frequency. The proposed concept could be straightforwardly extended for THz and visible spectra, where polarization-sensitive elements utilize localized plasmon resonance phenomenon.

Active Control of Charge Density Waves at Degenerate Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Vinnakota, Raj; Genov, Dentcho

We present numerical modeling of an active electronically controlled highly confined charge-density waves, i.e. surface plasmon polaritons (SPPs) at the metallurgic interfaces of degenerate semiconductor materials. An electro-optic switching element for fully-functional plasmonic circuits based on p-n junction semiconductor Surface Plasmon Polariton (SPP) waveguide is shown. Two figures of merits are introduced and parametric study has been performed identifying the device optimal operation range. The Indium Gallium Arsenide (In0.53Ga0.47As) is identified as the best semiconductor material for the device providing high optical confinement, reduced system size and fast operation. The electro-optic SPP switching element is shown to operate at signal modulation up to -24dB and switching rates surpassing 100GHz, thus potentially providing a new pathway toward bridging the gap between electronic and photonic devices. The current work is funded by the NSF EPSCoR CIMM project under award #OIA-1541079.

VISIR-I: small vessels - least-time nautical routes using wave forecasts

NASA Astrophysics Data System (ADS)

Mannarini, Gianandrea; Pinardi, Nadia; Coppini, Giovanni; Oddo, Paolo; Iafrati, Alessandro

2016-05-01

A new numerical model for the on-demand computation of optimal ship routes based on sea-state forecasts has been developed. The model, named VISIR (discoVerIng Safe and effIcient Routes) is designed to support decision-makers when planning a marine voyage. The first version of the system, VISIR-I, considers medium and small motor vessels with lengths of up to a few tens of metres and a displacement hull. The model is comprised of three components: a route optimization algorithm, a mechanical model of the ship, and a processor of the environmental fields. The optimization algorithm is based on a graph-search method with time-dependent edge weights. The algorithm is also able to compute a voluntary ship speed reduction. The ship model accounts for calm water and added wave resistance by making use of just the principal particulars of the vessel as input parameters. It also checks the optimal route for parametric roll, pure loss of stability, and surfriding/broaching-to hazard conditions. The processor of the environmental fields employs significant wave height, wave spectrum peak period, and wave direction forecast fields as input. The topological issues of coastal navigation (islands, peninsulas, narrow passages) are addressed. Examples of VISIR-I routes in the Mediterranean Sea are provided. The optimal route may be longer in terms of miles sailed and yet it is faster and safer than the geodetic route between the same departure and arrival locations. Time savings up to 2.7 % and route lengthening up to 3.2 % are found for the case studies analysed. However, there is no upper bound for the magnitude of the changes of such route metrics, which especially in case of extreme sea states can be much greater. Route diversions result from the safety constraints and the fact that the algorithm takes into account the full temporal evolution and spatial variability of the environmental fields.

Speed hysteresis and noise shaping of traveling fronts in neural fields: role of local circuitry and nonlocal connectivity

NASA Astrophysics Data System (ADS)

Capone, Cristiano; Mattia, Maurizio

2017-01-01

Neural field models are powerful tools to investigate the richness of spatiotemporal activity patterns like waves and bumps, emerging from the cerebral cortex. Understanding how spontaneous and evoked activity is related to the structure of underlying networks is of central interest to unfold how information is processed by these systems. Here we focus on the interplay between local properties like input-output gain function and recurrent synaptic self-excitation of cortical modules, and nonlocal intermodular synaptic couplings yielding to define a multiscale neural field. In this framework, we work out analytic expressions for the wave speed and the stochastic diffusion of propagating fronts uncovering the existence of an optimal balance between local and nonlocal connectivity which minimizes the fluctuations of the activation front propagation. Incorporating an activity-dependent adaptation of local excitability further highlights the independent role that local and nonlocal connectivity play in modulating the speed of propagation of the activation and silencing wavefronts, respectively. Inhomogeneities in space of local excitability give raise to a novel hysteresis phenomenon such that the speed of waves traveling in opposite directions display different velocities in the same location. Taken together these results provide insights on the multiscale organization of brain slow-waves measured during deep sleep and anesthesia.

Optimal speckle noise reduction filter for range gated laser illuminated imaging

NASA Astrophysics Data System (ADS)

Dayton, David; Gonglewski, John; Lasche, James; Hassall, Arthur

2016-09-01

Laser illuminated imaging has a number of applications in the areas of night time air-to-ground target surveillance, ID, and pointing and tracking. Using a laser illuminator, the illumination intensity and thus the signal to noise ratio can be controlled. With the advent of high performance range gated cameras in the short-wave infra-red band, higher spatial resolution can be achieved over passive thermal night imaging cameras in the mid-wave infra-red due to the shorter wave-length. If a coherent illuminator is used the resulting imagery often suffers from speckle noise due to the scattering off of a rough target surface, which gives it a grainy "salt and pepper" appearance. The probability density function for the intensity of focal plane speckle is well understood to follow a negative exponential distribution. This can be exploited to develop a Bayesian speckle noise filter. The filter has the advantage over simple frame averaging approaches in that it preserves target features and motion while reducing speckle noise without smearing or blurring the images. The resulting filtered images have the appearance of passive imagery and so are more amenable to sensor fusion with simultaneous mid-wave infra-red thermal images for enhanced target ID. The noise filter improvement is demonstrated using examples from real world laser imaging tests on tactical targets.

Intensification of heat transfer across falling liquid films

NASA Astrophysics Data System (ADS)

Ruyer-Quil, Christian; Cellier, Nicolas; Stutz, Benoit; Caney, Nadia; Bandelier, Philippe; Locie Team; Legi Team

2017-11-01

The wavy motion of a liquid film is well known to intensify heat or mass transfers. Yet, if film thinning and wave merging are generally invoked, the physical mechanisms which enable this intensification are still unclear. We propose a systematic investigation of the impact of wavy motions on the heat transfer across 2D falling films on hot plates as a function of the inlet frequency and flow parameters. Computations over extended domains and for sufficient durations to achieve statistically established flows have been made possible by low-dimensional modeling and the development of a fast temporal solver based on graph optimizations. Heat transfer has been modeled using the weighted residual technique as a set of two evolution equations for the free-surface temperature and the wall heat flux. This new model solves the shortcomings of previous attempts, namely their inability to capture the onset of thermal boundary layers in large-amplitude waves and their limitation to low Prandtl numbers. Our study reveals that heat transfer is enhanced at the crests of the waves and that heat transfer intensification is maximum at the maximum of density of wave crests, which does not correspond to the natural wavy regime (no inlet forcing). Supports from Institut Universitaire de France and Région Auvergne-Rhones-Alpes are warmly acknowledged.

A young patient with atypical type-B Wolff–Parkinson–White syndrome accompanied by left ventricular dysfunction

PubMed Central

Takeuchi, Takahiro; Tomita, Takeshi; Kasai, Hiroki; Kashiwagi, Daisuke; Yoshie, Koji; Yaguchi, Tomonori; Oguchi, Yasutaka; Kozuka, Ayako; Gautam, Milan; Motoki, Hirohiko; Okada, Ayako; Shiba, Yuji; Aizawa, Kazunori; Izawa, Atsushi; Miyashita, Yusuke; Koyama, Jun; Hongo, Minoru; Ikeda, Uichi

2014-01-01

A 15-year-old asymptomatic male patient presented with an electrocardiographic abnormality and left ventricular (LV) dysfunction (left ventricle ejection fraction of 40%) in a physical examination performed 2 years previously. LV dysfunction did not improve despite optimal medical therapy for dilated cardiomyopathy. Twelve-lead electrocardiography revealed a normal PR interval (138 ms) with a small delta-like wave in V2, but not a typical diagnostic wave that could be diagnosed as Wolff–Parkinson–White (WPW) syndrome by an electrocardiogram auto-analysis. Transthoracic echocardiography showed a remarkable asynchronous septal motion. An electrophysiological study was performed to exclude WPW syndrome. An accessory pathway (AP) was revealed on the lateral wall of the right ventricle, and radiofrequency catheter ablation was successfully performed to disconnect the AP. Thereafter, the dyssynchrony disappeared, and LV function improved. The intrinsic atrioventricular nodal conduction was very slow (A-H, 237 ms). The results of electrocardiogram auto-analysis could not be used to confirm the diagnosis of WPW syndrome because of the atypical delta wave. Conduction via the right lateral AP caused electrical dyssynchrony in the LV. This case suggests that atypical delta waves should be evaluated without depending on electrocardiographic auto-analyses in patients with LV dysfunction accompanied by dyssynchrony. PMID:26336525

Optical transfer function in corneal topography for clinical contrast sensitivity analysis

NASA Astrophysics Data System (ADS)

Bende, Thomas; Jean, Benedikt J.; Oltrup, Theo

2000-06-01

Customized ablation aiming to optimize visual acuity in refractive surgery requires objective data on corneal surface, like the contrast sensitivity. Fast ray tracing, using the high resolution 3-D elevation data in conjunction with Snell's law describe the diffraction of the incident rays and the resulting image on a 'virtual retina.' A retroprojection leads to a 'surface quality map.' For objective contrast sensitivity measurement a sinus (or cos) wave of different frequencies is used for a calculated projection in analogy to the clinical contrast sensitivity charts. The projection on the individual cornea surface is analyzed for the Modular Transfer Function (MTF) and the Phase Shift Function (PSF) as a function of frequencies. PSF, not yet clinically used, is a parameter to determine even minimal corneal tilt. The resulting corneal aberration map (CAM) as described here and applied to a 4.5 D PRK (OZD equals 6.5 mm) reveals that the area of minimal aberration measures only 4.2 mm. The CAM can likewise be used to describe the 'quality' of a laser system's ablation pattern based upon the area of minimal optical aberrations. The CAM only describes surface aberration with high resolution, an advantage over wave front sensing which measures all accumulated optical aberrations including the changing ones of the lens during accommodation and the transient ones due to lens aging and early cataract formation.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Effect of physisorbed molecules and an external external fields on the metallic Shockley surface state of Cu(111): A density functional theory study

NASA Astrophysics Data System (ADS)

Berland, Kristian; Einstein, T. L.; Hyldgaard, Per

2012-02-01

To manipulate the Cu(111) partially-filled Shockley surface state, we study its response to an external fieldootnotetextKB, TLE, PH; arXiv 1109:6706 E and physisorbed PAHs and quinone molecules. We use density-functional theory calculations with periodic-boundary conditions. The van der Waals density functional version vdW-DF2 accounts for the molecular adsorption. The issue that the Kohn-Sham wave functions couple to both sides of the Cu slab is handled with a decoupling scheme based on a rotation in Hilbert space. A convergence study reveals that to obtain a proper Shockley surface state, 6 Cu layers is sufficient, while 15 is optimal. We use 6 layers for the response to the molecules and 15 to external field. We find that the surface state displays isotropic dispersion (up to order k^6), free-electron like until the Fermi wave vector but with a significant quartic component beyond. The shift in band minimum and effective mass depend linearly on E, with a smaller fractional change in the latter. Charge transfer occurs beyond the outermost copper atoms, and most of the screening is due to bulk electrons. We find that the molecular physisorption increases the band minimum, with the effect the of a quinone being much stronger than the corresponding PAH.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

The excitation of spiral density waves through turbulent fluctuations in accretion discs - I. WKBJ theory

NASA Astrophysics Data System (ADS)

Heinemann, T.; Papaloizou, J. C. B.

2009-07-01

We study and elucidate the mechanism of spiral density wave excitation in a differentially rotating flow with turbulence which could result from the magneto-rotational instability. We formulate a set of wave equations with sources that are only non-zero in the presence of turbulent fluctuations. We solve these in a shearing box domain, subject to the boundary conditions of periodicity in shearing coordinates, using a WKBJ method. It is found that, for a particular azimuthal wavelength, the wave excitation occurs through a sequence of regularly spaced swings during which the wave changes from leading to trailing form. This is a generic process that is expected to occur in shearing discs with turbulence. Trailing waves of equal amplitude propagating in opposite directions are produced, both of which produce an outward angular momentum flux that we give expressions for as functions of the disc parameters and azimuthal wavelength. By solving the wave amplitude equations numerically, we justify the WKBJ approach for a Keplerian rotation law for all parameter regimes of interest. In order to quantify the wave excitation completely, the important wave source terms need to be specified. Assuming conditions of weak non-linearity, these can be identified and are associated with a quantity related to the potential vorticity, being the only survivors in the linear regime. Under the additional assumption that the source has a flat power spectrum at long azimuthal wavelengths, the optimal azimuthal wavelength produced is found to be determined solely by the WKBJ response and is estimated to be 2πH, with H being the nominal disc scaleheight. In a following paper by Heinemann & Papaloizou, we perform direct three-dimensional simulations and compare results manifesting the wave excitation process and its source with the assumptions made and the theory developed here in detail, finding excellent agreement.

Optimal Control of Shock Wave Turbulent Boundary Layer Interactions Using Micro-Array Actuation

NASA Technical Reports Server (NTRS)

Anderson, Bernhard H.; Tinapple, Jon; Surber, Lewis

2006-01-01

The intent of this study on micro-array flow control is to demonstrate the viability and economy of Response Surface Methodology (RSM) to determine optimal designs of micro-array actuation for controlling the shock wave turbulent boundary layer interactions within supersonic inlets and compare these concepts to conventional bleed performance. The term micro-array refers to micro-actuator arrays which have heights of 25 to 40 percent of the undisturbed supersonic boundary layer thickness. This study covers optimal control of shock wave turbulent boundary layer interactions using standard micro-vane, tapered micro-vane, and standard micro-ramp arrays at a free stream Mach number of 2.0. The effectiveness of the three micro-array devices was tested using a shock pressure rise induced by the 10 shock generator, which was sufficiently strong as to separate the turbulent supersonic boundary layer. The overall design purpose of the micro-arrays was to alter the properties of the supersonic boundary layer by introducing a cascade of counter-rotating micro-vortices in the near wall region. In this manner, the impact of the shock wave boundary layer (SWBL) interaction on the main flow field was minimized without boundary bleed.

Reconstruction of the temperature field for inverse ultrasound hyperthermia calculations at a muscle/bone interface.

PubMed

Liauh, Chihng-Tsung; Shih, Tzu-Ching; Huang, Huang-Wen; Lin, Win-Li

2004-02-01

An inverse algorithm with Tikhonov regularization of order zero has been used to estimate the intensity ratios of the reflected longitudinal wave to the incident longitudinal wave and that of the refracted shear wave to the total transmitted wave into bone in calculating the absorbed power field and then to reconstruct the temperature distribution in muscle and bone regions based on a limited number of temperature measurements during simulated ultrasound hyperthermia. The effects of the number of temperature sensors are investigated, as is the amount of noise superimposed on the temperature measurements, and the effects of the optimal sensor location on the performance of the inverse algorithm. Results show that noisy input data degrades the performance of this inverse algorithm, especially when the number of temperature sensors is small. Results are also presented demonstrating an improvement in the accuracy of the temperature estimates by employing an optimal value of the regularization parameter. Based on the analysis of singular-value decomposition, the optimal sensor position in a case utilizing only one temperature sensor can be determined to make the inverse algorithm converge to the true solution.

Structural Optimization of Triboelectric Nanogenerator for Harvesting Water Wave Energy.

PubMed

Jiang, Tao; Zhang, Li Min; Chen, Xiangyu; Han, Chang Bao; Tang, Wei; Zhang, Chi; Xu, Liang; Wang, Zhong Lin

2015-12-22

Ocean waves are one of the most abundant energy sources on earth, but harvesting such energy is rather challenging due to various limitations of current technologies. Recently, networks formed by triboelectric nanogenerator (TENG) have been proposed as a promising technology for harvesting water wave energy. In this work, a basic unit for the TENG network was studied and optimized, which has a box structure composed of walls made of TENG composed of a wavy-structured Cu-Kapton-Cu film and two FEP thin films, with a metal ball enclosed inside. By combination of the theoretical calculations and experimental studies, the output performances of the TENG unit were investigated for various structural parameters, such as the size, mass, or number of the metal balls. From the viewpoint of theory, the output characteristics of TENG during its collision with the ball were numerically calculated by the finite element method and interpolation method, and there exists an optimum ball size or mass to reach maximized output power and electric energy. Moreover, the theoretical results were well verified by the experimental tests. The present work could provide guidance for structural optimization of wavy-structured TENGs for effectively harvesting water wave energy toward the dream of large-scale blue energy.

Generation of intermittent gravitocapillary waves via parametric forcing

NASA Astrophysics Data System (ADS)

Castillo, Gustavo; Falcón, Claudio

2018-04-01

We report on the generation of an intermittent wave field driven by a horizontally moving wave maker interacting with Faraday waves. The spectrum of the local gravitocapillary surface wave fluctuations displays a power law in frequency for a wide range of forcing parameters. We compute the probability density function of the local surface height increments, which show that they change strongly across time scales. The structure functions of these increments are shown to display power laws as a function of the time lag, with exponents that are nonlinear functions of the order of the structure function. We argue that the origin of this scale-invariant intermittent spectrum is the Faraday wave pattern breakup due to its advection by the propagating gravity waves. Finally, some interpretations are proposed to explain the appearance of this intermittent spectrum.

Moment tensor solutions estimated using optimal filter theory for 51 selected earthquakes, 1980-1984

USGS Publications Warehouse

Sipkin, S.A.

1987-01-01

The 51 global events that occurred from January 1980 to March 1984, which were chosen by the convenors of the Symposium on Seismological Theory and Practice, have been analyzed using a moment tensor inversion algorithm (Sipkin). Many of the events were routinely analyzed as part of the National Earthquake Information Center's (NEIC) efforts to publish moment tensor and first-motion fault-plane solutions for all moderate- to large-sized (mb>5.7) earthquakes. In routine use only long-period P-waves are used and the source-time function is constrained to be a step-function at the source (??-function in the far-field). Four of the events were of special interest, and long-period P, SH-wave solutions were obtained. For three of these events, an unconstrained inversion was performed. The resulting time-dependent solutions indicated that, for many cases, departures of the solutions from pure double-couples are caused by source complexity that has not been adequately modeled. These solutions also indicate that source complexity of moderate-sized events can be determined from long-period data. Finally, for one of the events of special interest, an inversion of the broadband P-waveforms was also performed, demonstrating the potential for using broadband waveform data in inversion procedures. ?? 1987.

A surface acoustic wave sensor functionalized with a polypyrrole molecularly imprinted polymer for selective dopamine detection.

PubMed

Maouche, Naima; Ktari, Nadia; Bakas, Idriss; Fourati, Najla; Zerrouki, Chouki; Seydou, Mahamadou; Maurel, François; Chehimi, Mohammed Mehdi

2015-11-01

A surface acoustic wave sensor operating at 104 MHz and functionalized with a polypyrrole molecularly imprinted polymer has been designed for selective detection of dopamine (DA). Optimization of pyrrole/DA ratio, polymerization and immersion times permitted to obtain a highly selective sensor, which has a sensitivity of 0.55°/mM (≈ 550 Hz/mM) and a detection limit of ≈ 10 nM. Morphology and related roughness parameters of molecularly imprinted polymer surfaces, before and after extraction of DA, as well as that of the non imprinted polymer were characterized by atomic force microscopy. The developed chemosensor selectively recognized dopamine over the structurally similar compound 4-hydroxyphenethylamine (referred as tyramine), or ascorbic acid,which co-exists with DA in body fluids at a much higher concentration. Selectivity tests were also carried out with dihydroxybenzene, for which an unexpected phase variation of order of 75% of the DA one was observed. Quantum chemical calculations, based on the density functional theory, were carried out to determine the nature of interactions between each analyte and the PPy matrix and the DA imprinted PPy polypyrrole sensing layer in order to account for the important phase variation observed during dihydroxybenzene injection. Copyright © 2015 John Wiley & Sons, Ltd.

Rayleigh wave dispersion curve inversion by using particle swarm optimization and genetic algorithm

NASA Astrophysics Data System (ADS)

Buyuk, Ersin; Zor, Ekrem; Karaman, Abdullah

2017-04-01

Inversion of surface wave dispersion curves with its highly nonlinear nature has some difficulties using traditional linear inverse methods due to the need and strong dependence to the initial model, possibility of trapping in local minima and evaluation of partial derivatives. There are some modern global optimization methods to overcome of these difficulties in surface wave analysis such as Genetic algorithm (GA) and Particle Swarm Optimization (PSO). GA is based on biologic evolution consisting reproduction, crossover and mutation operations, while PSO algorithm developed after GA is inspired from the social behaviour of birds or fish of swarms. Utility of these methods require plausible convergence rate, acceptable relative error and optimum computation cost that are important for modelling studies. Even though PSO and GA processes are similar in appearence, the cross-over operation in GA is not used in PSO and the mutation operation is a stochastic process for changing the genes within chromosomes in GA. Unlike GA, the particles in PSO algorithm changes their position with logical velocities according to particle's own experience and swarm's experience. In this study, we applied PSO algorithm to estimate S wave velocities and thicknesses of the layered earth model by using Rayleigh wave dispersion curve and also compared these results with GA and we emphasize on the advantage of using PSO algorithm for geophysical modelling studies considering its rapid convergence, low misfit error and computation cost.

A single-sided representation for the homogeneous Green's function of a unified scalar wave equation.

PubMed

Wapenaar, Kees

2017-06-01

A unified scalar wave equation is formulated, which covers three-dimensional (3D) acoustic waves, 2D horizontally-polarised shear waves, 2D transverse-electric EM waves, 2D transverse-magnetic EM waves, 3D quantum-mechanical waves and 2D flexural waves. The homogeneous Green's function of this wave equation is a combination of the causal Green's function and its time-reversal, such that their singularities at the source position cancel each other. A classical representation expresses this homogeneous Green's function as a closed boundary integral. This representation finds applications in holographic imaging, time-reversed wave propagation and Green's function retrieval by cross correlation. The main drawback of the classical representation in those applications is that it requires access to a closed boundary around the medium of interest, whereas in many practical situations the medium can be accessed from one side only. Therefore, a single-sided representation is derived for the homogeneous Green's function of the unified scalar wave equation. Like the classical representation, this single-sided representation fully accounts for multiple scattering. The single-sided representation has the same applications as the classical representation, but unlike the classical representation it is applicable in situations where the medium of interest is accessible from one side only.

The Development and Application of Random Matrix Theory in Adaptive Signal Processing in the Sample Deficient Regime

DTIC Science & Technology

2014-09-01

optimal diagonal loading which minimizes the MSE. The be- havior of optimal diagonal loading when the arrival process is composed of plane waves embedded...observation vectors. The examples of the ensemble correlation matrix corresponding to the input process consisting of a single or multiple plane waves...Y ∗ij is a complex-conjugate of Yij. This result is used in order to evaluate the expectations of different quadratic forms. The Poincare -Nash

Probability function of breaking-limited surface elevation. [wind generated waves of ocean

NASA Technical Reports Server (NTRS)

Tung, C. C.; Huang, N. E.; Yuan, Y.; Long, S. R.

1989-01-01

The effect of wave breaking on the probability function of surface elevation is examined. The surface elevation limited by wave breaking zeta sub b(t) is first related to the original wave elevation zeta(t) and its second derivative. An approximate, second-order, nonlinear, non-Gaussian model for zeta(t) of arbitrary but moderate bandwidth is presented, and an expression for the probability density function zeta sub b(t) is derived. The results show clearly that the effect of wave breaking on the probability density function of surface elevation is to introduce a secondary hump on the positive side of the probability density function, a phenomenon also observed in wind wave tank experiments.

Assessment of renal injury with a clinical dual head lithotriptor delivering 240 shock waves per minute.

PubMed

Handa, Rajash K; McAteer, James A; Evan, Andrew P; Connors, Bret A; Pishchalnikov, Yuri A; Gao, Sujuan

2009-02-01

Lithotriptors with 2 treatment heads deliver shock waves along separate paths. Firing 1 head and then the other in alternating mode has been suggested as a strategy to treat stones twice as rapidly as with conventional shock wave lithotripsy. Because the shock wave rate is known to have a role in shock wave lithotripsy induced injury, and given that treatment using 2 separate shock wave sources exposes more renal tissue to shock wave energy than treatment with a conventional lithotriptor, we assessed renal trauma in pigs following treatment at rapid rate (240 shock waves per minute and 120 shock waves per minute per head) using a Duet lithotriptor (Direx Medical Systems, Petach Tikva, Israel) fired in alternating mode. Eight adult female pigs (Hardin Farms, Danville, Indiana) each were treated with sham shock wave lithotripsy or 2,400 shock waves delivered in alternating mode (1,200 shock waves per head, 120 shock waves per minute per head and 240 shock waves per minute overall at a power level of 10) to the lower renal pole. Renal functional parameters, including glomerular filtration rate and effective renal plasma flow, were determined before and 1 hour after shock wave lithotripsy. The kidneys were perfusion fixed in situ and the hemorrhagic lesion was quantified as a percent of functional renal volume. Shock wave treatment resulted in no significant change in renal function and the response was similar to the functional response seen in sham shock wave treated animals. In 6 pigs treated with alternating mode the renal lesion was small at a mean +/- SEM of 0.22% +/- 0.09% of functional renal volume. Kidney tissue and function were minimally affected by a clinical dose of shock waves delivered in alternating mode (120 shock waves per minute per head and 240 shock waves per minute overall) with a Duet lithotriptor. These observations decrease concern that dual head lithotripsy at a rapid rate is inherently dangerous.

Free iterative-complement-interaction calculations of the hydrogen molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurokawa, Yusaku; Nakashima, Hiroyuki; Nakatsuji, Hiroshi

2005-12-15

The free iterative-complement-interaction (ICI) method based on the scaled Schroedinger equation proposed previously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in an analytical expansion form. All the variables were determined with the variational principle by calculating the necessary integrals analytically. The initial wave function and the scaling function were changes to see the effects on the convergence speed of the ICI calculations. The free ICI wave functions that were generated automatically were different from the existing wave functions, and this difference was shown to be physically important. The best wave function reportedmore » in this paper seems to be the best worldwide in the literature from the variational point of view. The quality of the wave function was examined by calculating the nuclear and electron cusps.« less

Optimal variable-grid finite-difference modeling for porous media

NASA Astrophysics Data System (ADS)

Liu, Xinxin; Yin, Xingyao; Li, Haishan

2014-12-01

Numerical modeling of poroelastic waves by the finite-difference (FD) method is more expensive than that of acoustic or elastic waves. To improve the accuracy and computational efficiency of seismic modeling, variable-grid FD methods have been developed. In this paper, we derived optimal staggered-grid finite difference schemes with variable grid-spacing and time-step for seismic modeling in porous media. FD operators with small grid-spacing and time-step are adopted for low-velocity or small-scale geological bodies, while FD operators with big grid-spacing and time-step are adopted for high-velocity or large-scale regions. The dispersion relations of FD schemes were derived based on the plane wave theory, then the FD coefficients were obtained using the Taylor expansion. Dispersion analysis and modeling results demonstrated that the proposed method has higher accuracy with lower computational cost for poroelastic wave simulation in heterogeneous reservoirs.

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the non-bonded juxtaposed quasi-atoms andmore » a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. Lastly, the theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.« less

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

DOE PAGES

West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.; ...

2017-01-30

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the non-bonded juxtaposed quasi-atoms andmore » a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. Lastly, the theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.« less

Coherent molecular transistor: control through variation of the gate wave function.

PubMed

Ernzerhof, Matthias

2014-03-21

In quantum interference transistors (QUITs), the current through the device is controlled by variation of the gate component of the wave function that interferes with the wave function component joining the source and the sink. Initially, mesoscopic QUITs have been studied and more recently, QUITs at the molecular scale have been proposed and implemented. Typically, in these devices the gate lead is subjected to externally adjustable physical parameters that permit interference control through modifications of the gate wave function. Here, we present an alternative model of a molecular QUIT in which the gate wave function is directly considered as a variable and the transistor operation is discussed in terms of this variable. This implies that we specify the gate current as well as the phase of the gate wave function component and calculate the resulting current through the source-sink channel. Thus, we extend on prior works that focus on the phase of the gate wave function component as a control parameter while having zero or certain discrete values of the current. We address a large class of systems, including finite graphene flakes, and obtain analytic solutions for how the gate wave function controls the transistor.

Reflective type objective based spectral-domain phase-sensitive optical coherence tomography for high-sensitive structural and functional imaging of cochlear microstructures through intact bone of an excised guinea pig cochlea

NASA Astrophysics Data System (ADS)

Subhash, Hrebesh M.; Wang, Ruikang K.; Chen, Fangyi; Nuttall, Alfred L.

2013-03-01

Most of the optical coherence tomographic (OCT) systems for high resolution imaging of biological specimens are based on refractive type microscope objectives, which are optimized for specific wave length of the optical source. In this study, we present the feasibility of using commercially available reflective type objective for high sensitive and high resolution structural and functional imaging of cochlear microstructures of an excised guinea pig through intact temporal bone. Unlike conventional refractive type microscopic objective, reflective objective are free from chromatic aberrations due to their all-reflecting nature and can support a broadband of spectrum with very high light collection efficiency.

Code Samples Used for Complexity and Control

NASA Astrophysics Data System (ADS)

Ivancevic, Vladimir G.; Reid, Darryn J.

2015-11-01

The following sections are included: * MathematicaⓇ Code * Generic Chaotic Simulator * Vector Differential Operators * NLS Explorer * 2C++ Code * C++ Lambda Functions for Real Calculus * Accelerometer Data Processor * Simple Predictor-Corrector Integrator * Solving the BVP with the Shooting Method * Linear Hyperbolic PDE Solver * Linear Elliptic PDE Solver * Method of Lines for a Set of the NLS Equations * C# Code * Iterative Equation Solver * Simulated Annealing: A Function Minimum * Simple Nonlinear Dynamics * Nonlinear Pendulum Simulator * Lagrangian Dynamics Simulator * Complex-Valued Crowd Attractor Dynamics * Freeform Fortran Code * Lorenz Attractor Simulator * Complex Lorenz Attractor * Simple SGE Soliton * Complex Signal Presentation * Gaussian Wave Packet * Hermitian Matrices * Euclidean L2-Norm * Vector/Matrix Operations * Plain C-Code: Levenberg-Marquardt Optimizer * Free Basic Code: 2D Crowd Dynamics with 3000 Agents

Guaranteed estimation of solutions to Helmholtz transmission problems with uncertain data from their indirect noisy observations

NASA Astrophysics Data System (ADS)

Podlipenko, Yu. K.; Shestopalov, Yu. V.

2017-09-01

We investigate the guaranteed estimation problem of linear functionals from solutions to transmission problems for the Helmholtz equation with inexact data. The right-hand sides of equations entering the statements of transmission problems and the statistical characteristics of observation errors are supposed to be unknown and belonging to certain sets. It is shown that the optimal linear mean square estimates of the above mentioned functionals and estimation errors are expressed via solutions to the systems of transmission problems of the special type. The results and techniques can be applied in the analysis and estimation of solution to forward and inverse electromagnetic and acoustic problems with uncertain data that arise in mathematical models of the wave diffraction on transparent bodies.

Influence of interfacial Dzyaloshinskii-Moriya interaction on the parametric amplification of spin waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verba, Roman, E-mail: verrv@ukr.net; Tiberkevich, Vasil; Slavin, Andrei

2015-09-14

The influence of the interfacial Dzyaloshinskii-Moriya interaction (IDMI) on the parametric amplification of spin waves propagating in ultrathin ferromagnetic film is considered theoretically. It is shown that the IDMI changes the relation between the group velocities of the signal and idler spin waves in a parametric amplifier, which may result in the complete vanishing of the reversed idler wave. In the optimized case, the idler spin wave does not propagate from the pumping region at all, which increases the efficiency of the amplification of the signal wave and suppresses the spurious impact of the idler waves on neighboring spin-wave processingmore » devices.« less

Parity-violating electric-dipole transitions in helium

NASA Technical Reports Server (NTRS)

Hiller, J.; Sucher, J.; Bhatia, A. K.; Feinberg, G.

1980-01-01

The paper examines parity-violating electric-dipole transitions in He in order to gain insight into the reliability of approximate calculations which are carried out for transitions in many-electron atoms. The contributions of the nearest-lying states are computed with a variety of wave functions, including very simple product wave functions, Hartree-Fock functions and Hylleraas-type wave functions with up to 84 parameters. It is found that values of the matrix elements of the parity-violating interaction can differ considerably from the values obtained from the good wave functions, even when these simple wave functions give accurate values for the matrix elements in question

First Principle Predictions of Isotopic Shifts in H2O

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Kwak, Dochan (Technical Monitor)

2002-01-01

We compute isotope independent first and second order corrections to the Born-Oppenheimer approximation for water and use them to predict isotopic shifts. For the diagonal correction, we use icMRCI wavefunctions and derivatives with respect to mass dependent, internal coordinates to generate the mass independent correction functions. For the non-adiabatic correction, we use scaled SCF/CIS wave functions and a generalization of the Handy method to obtain mass independent correction functions. We find that including the non-adiabatic correction gives significantly improved results compared to just including the diagonal correction when the Born-Oppenheimer potential energy surface is optimized for H2O-16. The agreement with experimental results for deuterium and tritium containing isotopes is nearly as good as our best empirical correction, however, the present correction is expected to be more reliable for higher, uncharacterized levels.

Acoustic radiation force control: Pulsating spherical carriers.

PubMed

Rajabi, Majid; Mojahed, Alireza

2018-02-01

The interaction between harmonic plane progressive acoustic beams and a pulsating spherical radiator is studied. The acoustic radiation force function exerted on the spherical body is derived as a function of the incident wave pressure and the monopole vibration characteristics (i.e., amplitude and phase) of the body. Two distinct strategies are presented in order to alter the radiation force effects (i.e., pushing and pulling states) by changing its magnitude and direction. In the first strategy, an incident wave field with known amplitude and phase is considered. It is analytically shown that the zero- radiation force state (i.e., radiation force function cancellation) is achievable for specific pulsation characteristics belong to a frequency-dependent straight line equation in the plane of real-imaginary components (i.e., Nyquist Plane) of prescribed surface displacement. It is illustrated that these characteristic lines divide the mentioned displacement plane into two regions of positive (i.e., pushing) and negative (i.e., pulling) radiation forces. In the second strategy, the zero, negative and positive states of radiation force are obtained through adjusting the incident wave field characteristics (i.e., amplitude and phase) which insonifies the radiator with prescribed pulsation characteristics. It is proved that zero radiation force state occurs for incident wave pressure characteristics belong to specific frequency-dependent circles in Nyquist plane of incident wave pressure. These characteristic circles divide the Nyquist plane into two distinct regions corresponding to positive (out of circles) and negative (in the circles) values of radiation force function. It is analytically shown that the maximum amplitude of negative radiation force is exactly equal to the amplitude of the (positive) radiation force exerted upon the sphere in the passive state, by the same incident field. The developed concepts are much more deepened by considering the required power supply for distinct cases of zero, negative and positive radiation force states along with the frequency dependent asymmetry index. In addition, considering the effect of phase difference between the incident wave field and the pulsating object, and its possible variation with respect to spatial position of object, some practical points about the spatial average of generated radiation force, the optimal state of operation, the stability of zero radiation force states and the possibly of precise motion control are discussed. This work would extend the novel concept of smart carriers to and may be helpful for robust single-beam acoustic handling techniques. Furthermore, the shown capability of precise motion control may be considered as a new way toward smart acoustic driven micro-mechanisms and micro-machines. Copyright © 2017 Elsevier B.V. All rights reserved.

On the optimization, and the intensity dependence, of the excitation rate for the absorption of two-photons due to the direct permanent dipole moment excitation mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meath, William J., E-mail: wmeath@uwo.ca

2016-07-15

A model two-level dipolar molecule, and the rotating wave approximation and perturbation theory, are used to investigate the optimization and the laser intensity dependence of the two-photon excitation rate via the direct permanent dipole mechanism. The rate is proportional to the square of the laser intensity I only for small intensities and times when perturbation theory is applicable. An improvement on perturbation theory is provided by a small time RWA result for the rate which is not proportional to I{sup 2}; rather it is proportional to the square of an effective intensity I{sub eff}. For each laser intensity the optimummore » RWA excitation rate as a function of time, for low intensities, is proportional to I, not I{sup 2}, and for high intensities it is proportional to I{sub eff}. For a given two-photon transition the laser-molecule coupling optimizes for an intensity I{sub max} which, for example, leads to a maximum possible excitation rate as a function of time. The validity of the RWA results of this paper, and the importance of including the effects of virtual excited states, are also discussed briefly.« less

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sorella, S., E-mail: sorella@sissa.it; Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wavemore » function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.« less

[Lateral chromatic aberrations correction for AOTF imaging spectrometer based on doublet prism].

PubMed

Zhao, Hui-Jie; Zhou, Peng-Wei; Zhang, Ying; Li, Chong-Chong

2013-10-01

An user defined surface function method was proposed to model the acousto-optic interaction of AOTF based on wave-vector match principle. Assessment experiment result shows that this model can achieve accurate ray trace of AOTF diffracted beam. In addition, AOTF imaging spectrometer presents large residual lateral color when traditional chromatic aberrations correcting method is adopted. In order to reduce lateral chromatic aberrations, a method based on doublet prism is proposed. The optical material and angle of the prism are optimized automatically using global optimization with the help of user defined AOTF surface. Simulation result shows that the proposed method provides AOTF imaging spectrometer with great conveniences, which reduces the lateral chromatic aberration to less than 0.000 3 degrees and improves by one order of magnitude, with spectral image shift effectively corrected.

Optimized Plane Wave Imaging for Fast and High-Quality Ultrasound Imaging.

PubMed

Jensen, Jonas; Stuart, Matthias Bo; Jensen, Jorgen Arendt

2016-11-01

This paper presents a method for optimizing parameters affecting the image quality in plane wave imaging. More specifically, the number of emissions and steering angles is optimized to attain the best images with the highest frame rate possible. The method is applied to a specific problem, where image quality for a λ -pitch transducer is compared with a λ /2-pitch transducer. Grating lobe artifacts for λ -pitch transducers degrade the contrast in plane wave images, and the impact on frame rate is studied. Field II simulations of plane wave images are made for all combinations of the parameters, and the optimal setup is selected based on Pareto optimality. The optimal setup for a simulated 4.1-MHz λ -pitch transducer uses 61 emissions and a maximum steering angle of 20° for depths from 0 to 60 mm. The achieved lateral full-width at half-maximum (FWHM) is 1.5λ and the contrast is -29 dB for a scatterer at 9 mm ( 24λ ). Using a λ /2-pitch transducer and only 21 emissions within the same angle range, the image quality is improved in terms of contrast, which is -37 dB. For imaging in regions deeper than 25 mm ( 66λ ), only 21 emissions are optimal for both the transducers, resulting in a -36 dB contrast at 34 mm ( 90λ ). Measurements are performed using the experimental SARUS scanner connected to a λ -pitch and λ /2-pitch transducer. A wire phantom and a tissue mimicking phantom containing anechoic cysts are scanned and show the performance using the optimized sequences for the transducers. FWHM is 1.6λ and contrast is -25 dB for a wire at 9 mm using the λ -pitch transducer. For the λ /2-pitch transducer, contrast is -29 dB. In vivo scans of the carotid artery of a healthy volunteer show improved contrast and present fewer artifacts, when using the λ /2-pitch transducer compared with the λ -pitch. It is demonstrated with a frame rate, which is three times higher for the λ /2-pitch transducer.

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.

PubMed

Plasser, Felix; Ruckenbauer, Matthias; Mai, Sebastian; Oppel, Markus; Marquetand, Philipp; González, Leticia

2016-03-08

A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented.

The Role of Bed Roughness in Wave Transformation Across Sloping Rock Shore Platforms

NASA Astrophysics Data System (ADS)

Poate, Tim; Masselink, Gerd; Austin, Martin J.; Dickson, Mark; McCall, Robert

2018-01-01

We present for the first time observations and model simulations of wave transformation across sloping (Type A) rock shore platforms. Pressure measurements of the water surface elevation using up to 15 sensors across five rock platforms with contrasting roughness, gradient, and wave climate represent the most extensive collected, both in terms of the range of environmental conditions, and the temporal and spatial resolution. Platforms are shown to dissipate both incident and infragravity wave energy as skewness and asymmetry develop and, in line with previous studies, surf zone wave heights are saturated and strongly tidally modulated. Overall, the observed properties of the waves and formulations derived from sandy beaches do not highlight any systematic interplatform variation, in spite of significant differences in platform roughness, suggesting that friction can be neglected when studying short wave transformation. Optimization of a numerical wave transformation model shows that the wave breaker criterion falls between the range of values reported for flat sandy beaches and those of steep coral fore reefs. However, the optimized drag coefficient shows significant scatter for the roughest sites and an alternative empirical drag model, based on the platform roughness, does not improve model performance. Thus, model results indicate that the parameterization of frictional drag using the bottom roughness length-scale may be inappropriate for the roughest platforms. Based on these results, we examine the balance of wave breaking to frictional dissipation for rock platforms and find that friction is only significant for very rough, flat platforms during small wave conditions outside the surf zone.

Detecting trihalomethanes using nanoporous-carbon coated surface-acoustic-wave sensors

DOE PAGES

Siegal, Michael P.; Mowry, Curtis D.; Pfeifer, Kent B.; ...

2015-03-07

We study nanoporous-carbon (NPC) grown via pulsed laser deposition (PLD) as a sorbent coating on 96.5-MHz surface-acoustic-wave (SAW) devices to detect trihalomethanes (THMs), regulated byproducts from the chemical treatment of drinking water. Using both insertion-loss and isothermal-response measurements from known quantities of chloroform, the highest vapor pressure THM, we optimize the NPC mass-density at 1.05 ± 0.08 g/cm3 by controlling the background argon pressure during PLD. Precise THM quantities in a chlorobenzene solvent are directly injected into a separation column and detected as the phase-angle shift of the SAW device output compared to the drive signal. Using optimized NPC-coated SAWs,more » we study the chloroform response as a function of operating temperatures ranging from 10–50°C. Finally, we demonstrate individual responses from complex mixtures of all four THMs, with masses ranging from 10–2000 ng, after gas chromatography separation. As a result, estimates for each THM detection limit using a simple peak-height response evaluation are 4.4 ng for chloroform and 1 ng for bromoform; using an integrated-peak area response analysis improves the detection limits to 0.73 ng for chloroform and 0.003 ng bromoform.« less

Quantum Corral Wave-function Engineering

NASA Astrophysics Data System (ADS)

Correa, Alfredo; Reboredo, Fernando; Balseiro, Carlos

2005-03-01

We present a theoretical method for the design and optimization of quantum corrals[1] with specific electronic properties. Taking advantage that spins are subject to a RKKY interaction that is directly controlled by the scattering of the quantum corral, we design corral structures that reproduce spin Hamiltonians with coupling constants determined a priori[2]. We solve exactly the bi-dimensional scattering problem for each corral configuration within the s-wave approximation[3] and subsequently the geometry of the quantum corral is optimized by means of simulated annealing[4] and genetic algorithms[5]. We demonstrate the possibility of automatic design of structures with complicated target electronic properties[6]. This work was performed under the auspices of the US Department of Energy by the University of California at the LLNL under contract no W-7405-Eng-48. [1] M. F. Crommie, C. P. Lutz and D. M. Eigler, Nature 403, 512 (2000) [2] D. P. DiVincenzo et al., Nature 408, 339 (2000) [3] G. A. Fiete and E. J. Heller, Rev. Mod. Phys. 75, 933 (2003) [4] M. R. A. T. N. Metropolis et al., J. Chem. Phys. 1087 (1953) [5] E. Aarts and J. K. Lenstra, eds. Local search in combinatorial problems (Princeton University Press, 1997) [6] A. A. Correa, F. Reboredo and C. Balseiro, Phys. Rev. B (in press).

A proposal of a perfect graphene absorber with enhanced design and fabrication tolerance.

PubMed

Lee, Sangjun; Tran, Thang Q; Heo, Hyungjun; Kim, Myunghwan; Kim, Sangin

2017-07-06

We propose a novel device structure for the perfect absorption of a one-sided lightwavve illumination, which consists of a high-contrast grating (HCG) and an evanescently coupled slab with an absorbing medium (graphene). The operation principle and design process of the proposed structure are analyzed using the coupled mode theory (CMT), which is confirmed by the rigorous coupled wave analysis (RCWA). According to the CMT analysis, in the design of the proposed perfect absorber, the HCG, functioning as a broadband reflector, and the lossy slab structure can be optimized separately. In addition, we have more design parameters than conditions to satisfy; that is, we have more than enough degrees of freedom in the device design. This significantly relieves the complexity of the perfect absorber design. Moreover, in the proposed perfect absorber, most of the incident wave is confined in the slab region with strong field enhancement, so that the absorption performance is very tolerant to the variation of the design parameters near the optimal values for the perfect absorption. It has been demonstrated numerically that absorption spectrum tuning over a wider wavelength range of ~300 nm is possible, keeping significantly high maximum absorption (>95%). It is also shown that the proposed perfect absorber outperforms the previously proposed scheme in all aspects.

Optimization of PZT ceramic IDT sensors for health monitoring of structures.

PubMed

Takpara, Rafatou; Duquennoy, Marc; Ouaftouh, Mohammadi; Courtois, Christian; Jenot, Frédéric; Rguiti, Mohamed

2017-08-01

Surface acoustic waves (SAW) are particularly suited to effectively monitoring and characterizing structural surfaces (condition of the surface, coating, thin layer, micro-cracks…) as their energy is localized on the surface, within approximately one wavelength. Conventionally, in non-destructive testing, wedge sensors are used to the generation guided waves but they are especially suited to flat surfaces and sized for a given type material (angle of refraction). Additionally, these sensors are quite expensive so it is quite difficult to leave the sensors permanently on the structure for its health monitoring. Therefore we are considering in this study, another type of ultrasonic sensors, able to generate SAW. These sensors are interdigital sensors or IDT sensors for InterDigital Transducer. This paper focuses on optimization of IDT sensors for non-destructive structural testing by using PZT ceramics. The challenge was to optimize the dimensional parameters of the IDT sensors in order to efficiently generate surface waves. Acoustic tests then confirmed these parameters. Copyright © 2017 Elsevier B.V. All rights reserved.

Technique Developed for Optimizing Traveling-Wave Tubes

NASA Technical Reports Server (NTRS)

Wilson, Jeffrey D.

1999-01-01

A traveling-wave tube (TWT) is an electron beam device that is used to amplify electromagnetic communication waves at radio and microwave frequencies. TWT s are critical components in deep-space probes, geosynchronous communication satellites, and high-power radar systems. Power efficiency is of paramount importance for TWT s employed in deep-space probes and communications satellites. Consequently, increasing the power efficiency of TWT s has been the primary goal of the TWT group at the NASA Lewis Research Center over the last 25 years. An in-house effort produced a technique (ref. 1) to design TWT's for optimized power efficiency. This technique is based on simulated annealing, which has an advantage over conventional optimization techniques in that it enables the best possible solution to be obtained (ref. 2). A simulated annealing algorithm was created and integrated into the NASA TWT computer model (ref. 3). The new technique almost doubled the computed conversion power efficiency of a TWT from 7.1 to 13.5 percent (ref. 1).

Irregular wave functions of a hydrogen atom in a uniform magnetic field

NASA Technical Reports Server (NTRS)

Wintgen, D.; Hoenig, A.

1989-01-01

The highly excited irregular wave functions of a hydrogen atom in a uniform magnetic field are investigated analytically, with wave function scarring by periodic orbits considered quantitatively. The results obtained confirm that the contributions of closed classical orbits to the spatial wave functions vanish in the semiclassical limit. Their disappearance, however, is slow. This discussion is illustrated by numerical examples.

Optimizing Estimates of Instantaneous Heart Rate from Pulse Wave Signals with the Synchrosqueezing Transform.

PubMed

Wu, Hau-Tieng; Lewis, Gregory F; Davila, Maria I; Daubechies, Ingrid; Porges, Stephen W

2016-10-17

With recent advances in sensor and computer technologies, the ability to monitor peripheral pulse activity is no longer limited to the laboratory and clinic. Now inexpensive sensors, which interface with smartphones or other computer-based devices, are expanding into the consumer market. When appropriate algorithms are applied, these new technologies enable ambulatory monitoring of dynamic physiological responses outside the clinic in a variety of applications including monitoring fatigue, health, workload, fitness, and rehabilitation. Several of these applications rely upon measures derived from peripheral pulse waves measured via contact or non-contact photoplethysmography (PPG). As technologies move from contact to non-contact PPG, there are new challenges. The technology necessary to estimate average heart rate over a few seconds from a noncontact PPG is available. However, a technology to precisely measure instantaneous heat rate (IHR) from non-contact sensors, on a beat-to-beat basis, is more challenging. The objective of this paper is to develop an algorithm with the ability to accurately monitor IHR from peripheral pulse waves, which provides an opportunity to measure the neural regulation of the heart from the beat-to-beat heart rate pattern (i.e., heart rate variability). The adaptive harmonic model is applied to model the contact or non-contact PPG signals, and a new methodology, the Synchrosqueezing Transform (SST), is applied to extract IHR. The body sway rhythm inherited in the non-contact PPG signal is modeled and handled by the notion of wave-shape function. The SST optimizes the extraction of IHR from the PPG signals and the technique functions well even during periods of poor signal to noise. We contrast the contact and non-contact indices of PPG derived heart rate with a criterion electrocardiogram (ECG). ECG and PPG signals were monitored in 21 healthy subjects performing tasks with different physical demands. The root mean square error of IHR estimated by SST is significantly better than commonly applied methods such as autoregressive (AR) method. In the walking situation, while AR method fails, SST still provides a reasonably good result. The SST processed PPG data provided an accurate estimate of the ECG derived IHR and consistently performed better than commonly applied methods such as autoregressive method.

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

PubMed

Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

2016-08-18

Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

High Temperature Shear Horizontal Electromagnetic Acoustic Transducer for Guided Wave Inspection

PubMed Central

Kogia, Maria; Gan, Tat-Hean; Balachandran, Wamadeva; Livadas, Makis; Kappatos, Vassilios; Szabo, Istvan; Mohimi, Abbas; Round, Andrew

2016-01-01

Guided Wave Testing (GWT) using novel Electromagnetic Acoustic Transducers (EMATs) is proposed for the inspection of large structures operating at high temperatures. To date, high temperature EMATs have been developed only for thickness measurements and they are not suitable for GWT. A pair of water-cooled EMATs capable of exciting and receiving Shear Horizontal (SH0) waves for GWT with optimal high temperature properties (up to 500 °C) has been developed. Thermal and Computational Fluid Dynamic (CFD) simulations of the EMAT design have been performed and experimentally validated. The optimal thermal EMAT design, material selection and operating conditions were calculated. The EMAT was successfully tested regarding its thermal and GWT performance from ambient temperature to 500 °C. PMID:27110792

Effect of Shock Waves Generated by Pulsed Electric Discharges in Water on Yeast Cells and Virus Particles

NASA Astrophysics Data System (ADS)

Girdyuk, A. E.; Gorshkov, A. N.; Egorov, V. V.; Kolikov, V. A.; Snetov, V. N.; Shneerson, G. A.

2018-02-01

The aim of this study is to determine the optimal parameters of the electric pulses and shock waves generated by them for the soft destruction of the virus and yeast envelopes with no changes in the structure of antigenic surface albumin and in the cell morphology in order to use them to produce antivirus vaccines and in biotechnology. The pulse electric discharges in water have been studied for different values of amplitude, pulse duration and the rate of the rise in the current. A mathematical model has been developed to estimate the optimal parameters of pulsed electric charges and shock waves for the complete destruction of the yeast cell envelopes and virus particles at a minimum of pulses.

Propagation speed of a starting wave in a queue of pedestrians.

PubMed

Tomoeda, Akiyasu; Yanagisawa, Daichi; Imamura, Takashi; Nishinari, Katsuhiro

2012-09-01

The propagation speed of a starting wave, which is a wave of people's successive reactions in the relaxation process of a queue, has an essential role for pedestrians and vehicles to achieve smooth movement. For example, a queue of vehicles with appropriate headway (or density) alleviates traffic jams since the delay of reaction to start is minimized. In this paper, we have investigated the fundamental relation between the propagation speed of a starting wave and the initial density by both our mathematical model built on the stochastic cellular automata and experimental measurements. Analysis of our mathematical model implies that the relation is characterized by the power law αρ-β (β≠1), and the experimental results verify this feature. Moreover, when the starting wave is characterized by the power law (β>1), we have revealed the existence of optimal density, where the required time, i.e., the sum of the waiting time until the starting wave reaches the last pedestrian in a queue and his/her travel time to pass the head position of the initial queue, is minimized. This optimal density inevitably plays a significant role in achieving a smooth movement of crowds and vehicles in a queue.

Evans function computation for the stability of travelling waves

NASA Astrophysics Data System (ADS)

Barker, B.; Humpherys, J.; Lyng, G.; Lytle, J.

2018-04-01

In recent years, the Evans function has become an important tool for the determination of stability of travelling waves. This function, a Wronskian of decaying solutions of the eigenvalue equation, is useful both analytically and computationally for the spectral analysis of the linearized operator about the wave. In particular, Evans-function computation allows one to locate any unstable eigenvalues of the linear operator (if they exist); this allows one to establish spectral stability of a given wave and identify bifurcation points (loss of stability) as model parameters vary. In this paper, we review computational aspects of the Evans function and apply it to multidimensional detonation waves. This article is part of the theme issue `Stability of nonlinear waves and patterns and related topics'.

Optimal insulin pump dosing and postprandial glycemia following a pizza meal using the continuous glucose monitoring system.

PubMed

Jones, Susan M; Quarry, Jill L; Caldwell-McMillan, Molly; Mauger, David T; Gabbay, Robert A

2005-04-01

We attempted to identify an optimal insulin pump meal bolus by comparing postprandial sensor glucose values following three methods of insulin pump meal bolusing for a consistent pizza meal. Twenty-four patients with type 1 diabetes participated in a study to compare postprandial glucose values following three meal bolus regimens for a consistent evening pizza meal. Each participant utilized the following insulin lispro regimens on consecutive evenings, and glucose values were tracked by the Continuous Glucose Monitoring System (CGMS, Medtronic MiniMed, Northridge, CA): (a) single-wave bolus (100% of insulin given immediately); (b) 4-h dual-wave bolus (50% of insulin given immediately and 50% given over a 4-h period); and (c) 8-h dual-wave bolus (50% of insulin given immediately and 50% given over a 8-h period). Total insulin bolus amount was kept constant for each pizza meal. Divergence in blood glucose among the regimens was greatest at 8-12 h. The 8-h dual-wave bolus provided the best glycemic control and lowest mean glucose values (singlewave bolus, 133 mg/dL; 4-h dual-wave bolus, 145 mg/dL; 8-h dual-wave bolus, 104 mg/dL), leading to a difference in mean glucose of 29 mg/dL for the single-wave bolus versus the 8-h dual-wave bolus and 42 mg/dL for the 4-h dual-wave bolus versus the 8-h dual-wave bolus. The lower mean glucose in the 8-h dual-wave bolus was not associated with any increased incidence of hypoglycemia. Use of a dual-wave bolus extended over an 8-h period following a pizza meal provided significantly less postprandial hyperglycemia in the late postprandial period (8-12 h) with no increased risk of hypoglycemia.

Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone.

PubMed

Genova, Alessandro; Pavanello, Michele

2015-12-16

In order to approximately satisfy the Bloch theorem, simulations of complex materials involving periodic systems are made n(k) times more complex by the need to sample the first Brillouin zone at n(k) points. By combining ideas from Kohn-Sham density-functional theory (DFT) and orbital-free DFT, for which no sampling is needed due to the absence of waves, subsystem DFT offers an interesting middle ground capable of sizable theoretical speedups against Kohn-Sham DFT. By splitting the supersystem into interacting subsystems, and mapping their quantum problem onto separate auxiliary Kohn-Sham systems, subsystem DFT allows an optimal topical sampling of the Brillouin zone. We elucidate this concept with two proof of principle simulations: a water bilayer on Pt[1 1 1]; and a complex system relevant to catalysis-a thiophene molecule physisorbed on a molybdenum sulfide monolayer deposited on top of an α-alumina support. For the latter system, a speedup of 300% is achieved against the subsystem DTF reference by using an optimized Brillouin zone sampling (600% against KS-DFT).

Vortex ring behavior provides the epigenetic blueprint for the human heart

PubMed Central

Arvidsson, Per M.; Kovács, Sándor J.; Töger, Johannes; Borgquist, Rasmus; Heiberg, Einar; Carlsson, Marcus; Arheden, Håkan

2016-01-01

The laws of fluid dynamics govern vortex ring formation and precede cardiac development by billions of years, suggesting that diastolic vortex ring formation is instrumental in defining the shape of the heart. Using novel and validated magnetic resonance imaging measurements, we show that the healthy left ventricle moves in tandem with the expanding vortex ring, indicating that cardiac form and function is epigenetically optimized to accommodate vortex ring formation for volume pumping. Healthy hearts demonstrate a strong coupling between vortex and cardiac volumes (R2 = 0.83), but this optimized phenotype is lost in heart failure, suggesting restoration of normal vortex ring dynamics as a new, and possibly important consideration for individualized heart failure treatment. Vortex ring volume was unrelated to early rapid filling (E-wave) velocity in patients and controls. Characteristics of vortex-wall interaction provide unique physiologic and mechanistic information about cardiac diastolic function that may be applied to guide the design and implantation of prosthetic valves, and have potential clinical utility as therapeutic targets for tailored medicine or measures of cardiac health. PMID:26915473

Vortex ring behavior provides the epigenetic blueprint for the human heart.

PubMed

Arvidsson, Per M; Kovács, Sándor J; Töger, Johannes; Borgquist, Rasmus; Heiberg, Einar; Carlsson, Marcus; Arheden, Håkan

2016-02-26

The laws of fluid dynamics govern vortex ring formation and precede cardiac development by billions of years, suggesting that diastolic vortex ring formation is instrumental in defining the shape of the heart. Using novel and validated magnetic resonance imaging measurements, we show that the healthy left ventricle moves in tandem with the expanding vortex ring, indicating that cardiac form and function is epigenetically optimized to accommodate vortex ring formation for volume pumping. Healthy hearts demonstrate a strong coupling between vortex and cardiac volumes (R(2) = 0.83), but this optimized phenotype is lost in heart failure, suggesting restoration of normal vortex ring dynamics as a new, and possibly important consideration for individualized heart failure treatment. Vortex ring volume was unrelated to early rapid filling (E-wave) velocity in patients and controls. Characteristics of vortex-wall interaction provide unique physiologic and mechanistic information about cardiac diastolic function that may be applied to guide the design and implantation of prosthetic valves, and have potential clinical utility as therapeutic targets for tailored medicine or measures of cardiac health.

Impacts analysis of car following models considering variable vehicular gap policies

NASA Astrophysics Data System (ADS)

Xin, Qi; Yang, Nan; Fu, Rui; Yu, Shaowei; Shi, Zhongke

2018-07-01

Due to the important roles playing in the vehicles' adaptive cruise control system, variable vehicular gap polices were employed to full velocity difference model (FVDM) to investigate the traffic flow properties. In this paper, two new car following models were put forward by taking constant time headway(CTH) policy and variable time headway(VTH) policy into optimal velocity function, separately. By steady state analysis of the new models, an equivalent optimal velocity function was defined. To determine the linear stable conditions of the new models, we introduce equivalent expressions of safe vehicular gap, and then apply small amplitude perturbation analysis and long terms of wave expansion techniques to obtain the new models' linear stable conditions. Additionally, the first order approximate solutions of the new models were drawn at the stable region, by transforming the models into typical Burger's partial differential equations with reductive perturbation method. The FVDM based numerical simulations indicate that the variable vehicular gap polices with proper parameters directly contribute to the improvement of the traffic flows' stability and the avoidance of the unstable traffic phenomena.

A framework to determine the locations of the environmental monitoring in an estuary of the Yellow Sea.

PubMed

Kim, Nam-Hoon; Hwang, Jin Hwan; Cho, Jaegab; Kim, Jae Seong

2018-06-04

The characteristics of an estuary are determined by various factors as like as tide, wave, river discharge, etc. which also control the water quality of the estuary. Therefore, detecting the changes of characteristics is critical in managing the environmental qualities and pollution and so the locations of monitoring should be selected carefully. The present study proposes a framework to deploy the monitoring systems based on a graphical method of the spatial and temporal optimizations. With the well-validated numerical simulation results, the monitoring locations are determined to capture the changes of water qualities and pollutants depending on the variations of tide, current and freshwater discharge. The deployment strategy to find the appropriate monitoring locations is designed with the constrained optimization method, which finds solutions by constraining the objective function into the feasible regions. The objective and constrained functions are constructed with the interpolation technique such as objective analysis. Even with the smaller number of the monitoring locations, the present method performs well equivalently to the arbitrarily and evenly deployed monitoring system. Copyright © 2018 Elsevier Ltd. All rights reserved.

Performance comparison of extracellular spike sorting algorithms for single-channel recordings.

PubMed

Wild, Jiri; Prekopcsak, Zoltan; Sieger, Tomas; Novak, Daniel; Jech, Robert

2012-01-30

Proper classification of action potentials from extracellular recordings is essential for making an accurate study of neuronal behavior. Many spike sorting algorithms have been presented in the technical literature. However, no comparative analysis has hitherto been performed. In our study, three widely-used publicly-available spike sorting algorithms (WaveClus, KlustaKwik, OSort) were compared with regard to their parameter settings. The algorithms were evaluated using 112 artificial signals (publicly available online) with 2-9 different neurons and varying noise levels between 0.00 and 0.60. An optimization technique based on Adjusted Mutual Information was employed to find near-optimal parameter settings for a given artificial signal and algorithm. All three algorithms performed significantly better (p<0.01) with optimized parameters than with the default ones. WaveClus was the most accurate spike sorting algorithm, receiving the best evaluation score for 60% of all signals. OSort operated at almost five times the speed of the other algorithms. In terms of accuracy, OSort performed significantly less well (p<0.01) than WaveClus for signals with a noise level in the range 0.15-0.30. KlustaKwik achieved similar scores to WaveClus for signals with low noise level 0.00-0.15 and was worse otherwise. In conclusion, none of the three compared algorithms was optimal in general. The accuracy of the algorithms depended on proper choice of the algorithm parameters and also on specific properties of the examined signal. Copyright © 2011 Elsevier B.V. All rights reserved.

Can carbon nanotube fibers achieve the ultimate conductivity?—Coupled-mode analysis for electron transport through the carbon nanotube contact

NASA Astrophysics Data System (ADS)

Xu, Fangbo; Sadrzadeh, Arta; Xu, Zhiping; Yakobson, Boris I.

2013-08-01

Recent measurements of carbon nanotube (CNT) fibers electrical conductivity still show the values lower than that of individual CNTs, by about one magnitude order. The imperfections of manufacturing process and constituent components are described as culprits. What if every segment is made perfect? In this work, we study the quantum conductance through the parallel junction of flawless armchair CNTs using tight-binding method in conjunction with non-equilibrium Green's function approach. Short-range oscillations within the long-range oscillations as well as decaying envelopes are all observed in the computed Fermi-level (low bias) conductance as a function of contact length, L. The propagation of CNTs' Bloch waves is cast in the coupled-mode formalism and helps to reveal the quantum interference nature of various behaviors of conductance. Our analysis shows that the Bloch waves at the Fermi-level propagate through a parallel junction without reflection only at an optimal value of contact length. For quite a long junction, however, the conductance at the Fermi level diminishes due to the perturbation of periodic potential field of close-packed CNTs. Thus, a macroscopic fiber, containing an infinite number of junctions, forms a filter that permits passage of electrons with specific wave vectors, and these wave vectors are determined by the collection of all the junction lengths. We also argue that the energy gap introduced by long junctions can be overcome by small voltage (˜0.04 V) across the whole fiber. Overall, developing long individual all-armchair metallic CNTs serves as a promising way to the manufacture of high-conductivity fibers.

Longitudinal wave function control in single quantum dots with an applied magnetic field

PubMed Central

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A.; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-01

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018

Longitudinal wave function control in single quantum dots with an applied magnetic field.

PubMed

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-27

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots.

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.

PubMed

Bischoff, Florian A; Harrison, Robert J; Valeev, Edward F

2012-09-14

We present an approach to compute accurate correlation energies for atoms and molecules using an adaptive discontinuous spectral-element multiresolution representation for the two-electron wave function. Because of the exponential storage complexity of the spectral-element representation with the number of dimensions, a brute-force computation of two-electron (six-dimensional) wave functions with high precision was not practical. To overcome the key storage bottlenecks we utilized (1) a low-rank tensor approximation (specifically, the singular value decomposition) to compress the wave function, and (2) explicitly correlated R12-type terms in the wave function to regularize the Coulomb electron-electron singularities of the Hamiltonian. All operations necessary to solve the Schrödinger equation were expressed so that the reconstruction of the full-rank form of the wave function is never necessary. Numerical performance of the method was highlighted by computing the first-order Møller-Plesset wave function of a helium atom. The computed second-order Møller-Plesset energy is precise to ~2 microhartrees, which is at the precision limit of the existing general atomic-orbital-based approaches. Our approach does not assume special geometric symmetries, hence application to molecules is straightforward.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

PubMed

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Contrastive analysis of cooling performance between a high-level water collecting cooling tower and a typical cooling tower

NASA Astrophysics Data System (ADS)

Wang, Miao; Wang, Jin; Wang, Jiajin; Shi, Cheng

2018-02-01

A three-dimensional (3D) numerical model is established and validated for cooling performance optimization between a high-level water collecting natural draft wet cooling tower (HNDWCT) and a usual natural draft wet cooling tower (UNDWCT) under the actual operation condition at Wanzhou power plant, Chongqing, China. User defined functions (UDFs) of source terms are composed and loaded into the spray, fill and rain zones. Considering the conditions of impact on three kinds of corrugated fills (Double-oblique wave, Two-way wave and S wave) and four kinds of fill height (1.25 m, 1.5 m, 1.75 m and 2 m), numerical simulation of cooling performance are analysed. The results demonstrate that the S wave has the highest cooling efficiency in three fills for both towers, indicating that fill characteristics are crucial to cooling performance. Moreover, the cooling performance of the HNDWCT is far superior to that of the UNDWCT with fill height increases of 1.75 m and above, because the air mass flow rate in the fill zone of the HNDWCT improves more than that in the UNDWCT, as a result of the rain zone resistance declining sharply for the HNDWCT. In addition, the mass and heat transfer capacity of the HNDWCT is better in the tower centre zone than in the outer zone near the tower wall under a uniform fill layout. This behaviour is inverted for the UNDWCT, perhaps because the high-level collection devices play the role of flow guiding in the inner zone. Therefore, when non-uniform fill layout optimization is applied to the HNDWCT, the inner zone increases in height from 1.75 m to 2 m, the outer zone reduces in height from 1.75 m to 1.5 m, and the outlet water temperature declines approximately 0.4 K compared to that of the uniform layout.

Nonlinear Network Description for Many-Body Quantum Systems in Continuous Space

NASA Astrophysics Data System (ADS)

Ruggeri, Michele; Moroni, Saverio; Holzmann, Markus

2018-05-01

We show that the recently introduced iterative backflow wave function can be interpreted as a general neural network in continuum space with nonlinear functions in the hidden units. Using this wave function in variational Monte Carlo simulations of liquid 4He in two and three dimensions, we typically find a tenfold increase in accuracy over currently used wave functions. Furthermore, subsequent stages of the iteration procedure define a set of increasingly good wave functions, each with its own variational energy and variance of the local energy: extrapolation to zero variance gives energies in close agreement with the exact values. For two dimensional 4He, we also show that the iterative backflow wave function can describe both the liquid and the solid phase with the same functional form—a feature shared with the shadow wave function, but now joined by much higher accuracy. We also achieve significant progress for liquid 3He in three dimensions, improving previous variational and fixed-node energies.

Synthesis and microwave absorbing characteristics of functionally graded carbonyl iron/polyurethane composites

NASA Astrophysics Data System (ADS)

Yang, R. B.; Liang, W. F.; Wu, C. H.; Chen, C. C.

2016-05-01

Radar absorbing materials (RAMs) also known as microwave absorbers, which can absorb and dissipate incident electromagnetic wave, are widely used in the fields of radar-cross section reduction, electromagnetic interference (EMI) reduction and human health protection. In this study, the synthesis of functionally graded material (FGM) (CI/Polyurethane composites), which is fabricated with semi-sequentially varied composition along the thickness, is implemented with a genetic algorithm (GA) to optimize the microwave absorption efficiency and bandwidth of FGM. For impedance matching and broad-band design, the original 8-layered FGM was obtained by the GA method to calculate the thickness of each layer for a sequential stacking of FGM from 20, 30, 40, 50, 60, 65, 70 and 75 wt% of CI fillers. The reflection loss of the original 8-layered FGM below -10 dB can be obtained in the frequency range of 5.12˜18 GHz with a total thickness of 9.66 mm. Further optimization reduces the number of the layers and the stacking sequence of the optimized 4-layered FGM is 20, 30, 65, 75 wt% with thickness of 0.8, 1.6, 0.6 and 1.0 mm, respectively. The synthesis and measurement of the optimized 4-layered FGM with a thickness of 4 mm reveal a minimum reflection loss of -25.2 dB at 6.64 GHz and its bandwidth below - 10 dB is larger than 12.8 GHz.

About Essence of the Wave Function on Atomic Level and in Superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nikulov, A. V.

The wave function was proposed for description of quantum phenomena on the atomic level. But now it is well known that quantum phenomena are observed not only on atomic level and the wave function is used for description of macroscopic quantum phenomena, such as superconductivity. The essence of the wave function on level elementary particles was and is the subject of heated argument among founders of quantum mechanics and other physicists. This essence seems more clear in superconductor. But impossibility of probabilistic interpretation of wave function in this case results to obvious contradiction of quantum principles with some fundamental principlesmore » of physics.« less

Wave function for time-dependent harmonically confined electrons in a time-dependent electric field.

PubMed

Li, Yu-Qi; Pan, Xiao-Yin; Sahni, Viraht

2013-09-21

The many-body wave function of a system of interacting particles confined by a time-dependent harmonic potential and perturbed by a time-dependent spatially homogeneous electric field is derived via the Feynman path-integral method. The wave function is comprised of a phase factor times the solution to the unperturbed time-dependent Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical driven equation of motion. The wave function reduces to that of the Harmonic Potential Theorem wave function for the case of the time-independent harmonic confining potential.

Beam-plasma instability in inhomogeneous magnetic field and second order cyclotron resonance effects

NASA Astrophysics Data System (ADS)

Trakhtengerts, V. Y.; Hobara, Y.; Demekhov, A. G.; Hayakawa, M.

1999-03-01

A new analytical approach to cyclotron instability of electron beams with sharp gradients in velocity space (step-like distribution function) is developed taking into account magnetic field inhomogeneity and nonstationary behavior of the electron beam velocity. Under these conditions, the conventional hydrodynamic instability of such beams is drastically modified and second order resonance effects become important. It is shown that the optimal conditions for the instability occur for nonstationary quasimonochromatic wavelets whose frequency changes in time. The theory developed permits one to estimate the wave amplification and spatio-temporal characteristics of these wavelets.

Estimating model parameters for an impact-produced shock-wave simulation: Optimal use of partial data with the extended Kalman filter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kao, Jim; Flicker, Dawn; Ide, Kayo

2006-05-20

This paper builds upon our recent data assimilation work with the extended Kalman filter (EKF) method [J. Kao, D. Flicker, R. Henninger, S. Frey, M. Ghil, K. Ide, Data assimilation with an extended Kalman filter for an impact-produced shock-wave study, J. Comp. Phys. 196 (2004) 705-723.]. The purpose is to test the capability of EKF in optimizing a model's physical parameters. The problem is to simulate the evolution of a shock produced through a high-speed flyer plate. In the earlier work, we have showed that the EKF allows one to estimate the evolving state of the shock wave from amore » single pressure measurement, assuming that all model parameters are known. In the present paper, we show that imperfectly known model parameters can also be estimated accordingly, along with the evolving model state, from the same single measurement. The model parameter optimization using the EKF can be achieved through a simple modification of the original EKF formalism by including the model parameters into an augmented state variable vector. While the regular state variables are governed by both deterministic and stochastic forcing mechanisms, the parameters are only subject to the latter. The optimally estimated model parameters are thus obtained through a unified assimilation operation. We show that improving the accuracy of the model parameters also improves the state estimate. The time variation of the optimized model parameters results from blending the data and the corresponding values generated from the model and lies within a small range, of less than 2%, from the parameter values of the original model. The solution computed with the optimized parameters performs considerably better and has a smaller total variance than its counterpart using the original time-constant parameters. These results indicate that the model parameters play a dominant role in the performance of the shock-wave hydrodynamic code at hand.« less

An efficient shooting algorithm for Evans function calculations in large systems

NASA Astrophysics Data System (ADS)

Humpherys, Jeffrey; Zumbrun, Kevin

2006-08-01

In Evans function computations of the spectra of asymptotically constant-coefficient linear operators, a basic issue is the efficient and numerically stable computation of subspaces evolving according to the associated eigenvalue ODE. For small systems, a fast, shooting algorithm may be obtained by representing subspaces as single exterior products [J.C. Alexander, R. Sachs, Linear instability of solitary waves of a Boussinesq-type equation: A computer assisted computation, Nonlinear World 2 (4) (1995) 471-507; L.Q. Brin, Numerical testing of the stability of viscous shock waves, Ph.D. Thesis, Indiana University, Bloomington, 1998; L.Q. Brin, Numerical testing of the stability of viscous shock waves, Math. Comp. 70 (235) (2001) 1071-1088; L.Q. Brin, K. Zumbrun, Analytically varying eigenvectors and the stability of viscous shock waves, in: Seventh Workshop on Partial Differential Equations, Part I, 2001, Rio de Janeiro, Mat. Contemp. 22 (2002) 19-32; T.J. Bridges, G. Derks, G. Gottwald, Stability and instability of solitary waves of the fifth-order KdV equation: A numerical framework, Physica D 172 (1-4) (2002) 190-216]. For large systems, however, the dimension of the exterior-product space quickly becomes prohibitive, growing as (n/k), where n is the dimension of the system written as a first-order ODE and k (typically ˜n/2) is the dimension of the subspace. We resolve this difficulty by the introduction of a simple polar coordinate algorithm representing “pure” (monomial) products as scalar multiples of orthonormal bases, for which the angular equation is a numerically optimized version of the continuous orthogonalization method of Drury-Davey [A. Davey, An automatic orthonormalization method for solving stiff boundary value problems, J. Comput. Phys. 51 (2) (1983) 343-356; L.O. Drury, Numerical solution of Orr-Sommerfeld-type equations, J. Comput. Phys. 37 (1) (1980) 133-139] and the radial equation is evaluable by quadrature. Notably, the polar-coordinate method preserves the important property of analyticity with respect to parameters.

S-wave velocities of the lithosphere-asthenosphere system in the Lesser Antilles from the joint inversion of surface wave dispersion and receiver function analysis

NASA Astrophysics Data System (ADS)

González, O'Leary; Clouard, Valerie; Tait, Stephen; Panza, Giuliano F.

2018-06-01

We present an overview of S-wave velocities (Vs) within the crust and upper mantle of the Lesser Antilles as determined with 19 seismic broadband stations. Receiver functions (RF) have been computed from teleseismic recordings of earthquakes, and Rayleigh wave group velocity dispersion relations have been taken from earlier surface wave tomographic studies in the Caribbean area. Local smoothness optimization (LSO) procedure has been applied, combined with an H-K stacking method, the spatial distribution of hypocenters of local earthquakes and of the energy they released, in order to identify an optimum 1D model of Vs below each station. Several features of the Caribbean plate and its interaction with the Atlantic subducting slab are visible in the resulting models: (a) relatively thick oceanic crust below these stations ranges from 21 km to 33 km, being slight thinner in the middle of the island arc; (b) crustal low velocity zones are present below stations SABA, SEUS, SKI, SMRT, CBE, DSD, GCMP and TDBA; (c) lithospheric thickness range from 40 km to 105 km but lithosphere-asthenosphere boundary was not straightforward to correlate between stations; (d) the aseismic mantle wedge between the Caribbean seismic lithosphere and the subducted slab varies in thickness as well as Vs values which are, in general, lower below the West of Martinique than below the West of Guadeloupe; (e) the depth of the subducted slab beneath the volcanic arc, appears to be greater to the North, and relatively shallower below some stations (e.g. DLPL, SAM, BIM and FDF) than was estimated in previous studies based on the depth-distribution of seismicity; f) the WBZ is >10-15 km deeper than the top of the slab below the Central Lesser Antilles (Martinique and Dominica) where the presence of partial melt in the mantle wedge seems also to be more evident.

Rayleigh wave nonlinear inversion based on the Firefly algorithm

NASA Astrophysics Data System (ADS)

Zhou, Teng-Fei; Peng, Geng-Xin; Hu, Tian-Yue; Duan, Wen-Sheng; Yao, Feng-Chang; Liu, Yi-Mou

2014-06-01

Rayleigh waves have high amplitude, low frequency, and low velocity, which are treated as strong noise to be attenuated in reflected seismic surveys. This study addresses how to identify useful shear wave velocity profile and stratigraphic information from Rayleigh waves. We choose the Firefly algorithm for inversion of surface waves. The Firefly algorithm, a new type of particle swarm optimization, has the advantages of being robust, highly effective, and allows global searching. This algorithm is feasible and has advantages for use in Rayleigh wave inversion with both synthetic models and field data. The results show that the Firefly algorithm, which is a robust and practical method, can achieve nonlinear inversion of surface waves with high resolution.

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Active Control of Sound Radiation due to Subsonic Wave Scattering from Discontinuities on Thin Elastic Beams.

NASA Astrophysics Data System (ADS)

Guigou, Catherine Renee J.

1992-01-01

Much progress has been made in recent years in active control of sound radiation from vibrating structures. Reduction of the far-field acoustic radiation can be obtained by directly modifying the response of the structure by applying structural inputs rather than by adding acoustic sources. Discontinuities, which are present in many structures are often important in terms of sound radiation due to wave scattering behavior at their location. In this thesis, an edge or boundary type discontinuity (clamped edge) and a point discontinuity (blocking mass) are analytically studied in terms of sound radiation. When subsonic vibrational waves impinge on these discontinuities, large scattered sound levels are radiated. Active control is then achieved by applying either control forces, which approximate shakers, or pairs of control moments, which approximate piezoelectric actuators, near the discontinuity. Active control of sound radiation from a simply-supported beam is also examined. For a single frequency, the flexural response of the beam subject to an incident wave or an input force (disturbance) and to control forces or control moments is expressed in terms of waves of both propagating and near-field types. The far-field radiated pressure is then evaluated in terms of the structural response, using Rayleigh's formula or a stationary phase approach, depending upon the application. The control force and control moment magnitudes are determined by optimizing a quadratic cost function, which is directly related to the control performance. On determining the optimal control complex amplitudes, these can be resubstituted in the constitutive equations for the system under study and the minimized radiated fields can be evaluated. High attenuation in radiated sound power and radiated acoustic pressure is found to be possible when one or two active control actuators are located near the discontinuity, as is shown to be mostly associated with local changes in beam response near the discontinuity. The effect of the control actuators on the far-field radiated pressure, the wavenumber spectrum, the flexural displacement and the near-field time averaged intensity and pressure distributions are studied in order to further understand the control mechanisms. The influence of the near-field structural waves is investigated as well. Some experimental results are presented for comparison.

Ultrasonic guided wave bondline evaluation of thick metallic structures with viscoelastic coatings and the demonstration of a novel mode sweep technique

NASA Astrophysics Data System (ADS)

Bostron, Jason

Ultrasonic guided waves are becoming more widely used in nondestructive evaluation applications due to their efficiency in defect detection, ability to inspect hidden areas, and other reasons. This dissertation addresses two main topics: ultrasonic guided wave bond evaluation of thin and thick coatings on thick metallic structures, and the use of a novel phased array technique for optimal guided wave mode and frequency selection. (Abstract shortened by UMI.).

Many-body calculations of low energy eigenstates in magnetic and periodic systems with self healing diffusion Monte Carlo: steps beyond the fixed-phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reboredo, Fernando A.

The self-healing diffusion Monte Carlo algorithm (SHDMC) [Reboredo, Hood and Kent, Phys. Rev. B {\\bf 79}, 195117 (2009), Reboredo, {\\it ibid.} {\\bf 80}, 125110 (2009)] is extended to study the ground and excited states of magnetic and periodic systems. A recursive optimization algorithm is derived from the time evolution of the mixed probability density. The mixed probability density is given by an ensemble of electronic configurations (walkers) with complex weight. This complex weigh allows the amplitude of the fix-node wave function to move away from the trial wave function phase. This novel approach is both a generalization of SHDMC andmore » the fixed-phase approximation [Ortiz, Ceperley and Martin Phys Rev. Lett. {\\bf 71}, 2777 (1993)]. When used recursively it improves simultaneously the node and phase. The algorithm is demonstrated to converge to the nearly exact solutions of model systems with periodic boundary conditions or applied magnetic fields. The method is also applied to obtain low energy excitations with magnetic field or periodic boundary conditions. The potential applications of this new method to study periodic, magnetic, and complex Hamiltonians are discussed.« less

Structural, electronic, elastic and thermodynamic properties of Li2ZrO3: A comprehensive study using DFT formalism

NASA Astrophysics Data System (ADS)

Chattaraj, D.

2017-12-01

Lithium zirconate is considered to be potential tritium breeder material for fusion reactors. Here I report a comprehensive study on structural, electronic, elastic, and thermodynamic properties of Li2ZrO3 using plane wave based density functional theory. While the electron-ion interaction term has been described by projected-augmented wave method, the exchange-correlation energy was taken care of through generalized gradient approximation scheme. The optimized lattice and internal parameters of Li2ZrO3 unit cell agree well within ±1-2% from the experimental values. From the electronic structure analysis it is seen that the Fermi energy has significant contribution from the 2s, 2p and 4d orbitals of Li, O and Zr atoms, respectively. Elastic property calculation of Li2ZrO3 showed mechanical stability and anisotropy at ambient pressure. The formation energy (ΔfH) of Li2ZrO3 at 0 K, after zero point energy correction, has been estimated to be -1550 kJ/mol. The temperature dependent thermodynamic functions of Li2ZrO3 have also been calculated from the Debye-Grüneisen quasi-harmonic approximation and reported here.

Receiver function HV ratio: a new measurement for reducing non-uniqueness of receiver function waveform inversion

NASA Astrophysics Data System (ADS)

Chong, Jiajun; Chu, Risheng; Ni, Sidao; Meng, Qingjun; Guo, Aizhi

2018-02-01

It is known that a receiver function has relatively weak constraint on absolute seismic wave velocity, and that joint inversion of the receiver function with surface wave dispersion has been widely applied to reduce the trade-off of velocity with interface depth. However, some studies indicate that the receiver function itself is capable for determining the absolute shear-wave velocity. In this study, we propose to measure the receiver function HV ratio which takes advantage of the amplitude information of the receiver function to constrain the shear-wave velocity. Numerical analysis indicates that the receiver function HV ratio is sensitive to the average shear-wave velocity in the depth range it samples, and can help to reduce the non-uniqueness of receiver function waveform inversion. A joint inversion scheme has been developed, and both synthetic tests and real data application proved the feasibility of the joint inversion.

Boundary condition determined wave functions for the ground states of one- and two-electron homonuclear molecules

NASA Astrophysics Data System (ADS)

Patil, S. H.; Tang, K. T.; Toennies, J. P.

1999-10-01

Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ground states of one-and two-electron homonuclear molecules. Both the asymptotic condition when one electron is far away and the cusp condition when the electron coalesces with a nucleus are satisfied by the proposed wave function. For H2+, the resulting wave function is almost identical to the Guillemin-Zener wave function which is known to give very good energies. For the two electron systems H2 and He2++, the additional electron-electron cusp condition is rigorously accounted for by a simple analytic correlation function which has the correct behavior not only for r12→0 and r12→∞ but also for R→0 and R→∞, where r12 is the interelectronic distance and R, the internuclear distance. Energies obtained from these simple wave functions agree within 2×10-3 a.u. with the results of the most sophisticated variational calculations for all R and for all systems studied. This demonstrates that rather simple physical considerations can be used to derive very accurate wave functions for simple molecules thereby avoiding laborious numerical variational calculations.

Longitudinal direct and indirect pathways linking older sibling competence to the development of younger sibling competence.

PubMed

Brody, Gene H; Kim, Sooyeon; Murry, Velma McBride; Brown, Anita C

2003-05-01

A 4-wave longitudinal model tested direct and indirect links between older sibling (OS; M = 11.7 years) and younger sibling (YS; M = 9.2 years) competence in 152 rural African American families. Data were collected at 1-year intervals. At each wave, different teachers assessed OS competence, YS competence, and YS self-regulation. Mothers reported their own psychological functioning; mothers and YSs reported parenting practices toward the YS. OS competence was stable across time and was linked with positive changes in mothers' psychological functioning from Wave 1 to Wave 2. Mothers' Wave 2 psychological functioning was associated with involved-supportive parenting of the YS at Wave 3. OS Wave 2 competence and Wave 3 parenting were indirectly linked with Wave 4 YS competence, through Wave 3 YS self-regulation. Structural equation modeling controlled for Wave 1 YS competence; thus, the model accounted for change in YS competence across 3 years.

Alfvén simple waves

NASA Astrophysics Data System (ADS)

Webb, G. M.; Zank, G. P.; Burrows, R. H.; Ratkiewicz, R. E.

2011-02-01

Multi-dimensional Alfvén simple waves in magnetohydrodynamics (MHD) are investigated using Boillat's formalism. For simple wave solutions, all physical variables (the gas density, pressure, fluid velocity, entropy, and magnetic field induction in the MHD case) depend on a single phase function ϕ, which is a function of the space and time variables. The simple wave ansatz requires that the wave normal and the normal speed of the wave front depend only on the phase function ϕ. This leads to an implicit equation for the phase function and a generalization of the concept of a plane wave. We obtain examples of Alfvén simple waves, based on the right eigenvector solutions for the Alfvén mode. The Alfvén mode solutions have six integrals, namely that the entropy, density, magnetic pressure, and the group velocity (the sum of the Alfvén and fluid velocity) are constant throughout the wave. The eigenequations require that the rate of change of the magnetic induction B with ϕ throughout the wave is perpendicular to both the wave normal n and B. Methods to construct simple wave solutions based on specifying either a solution ansatz for n(ϕ) or B(ϕ) are developed.

Alfven Simple Waves

NASA Astrophysics Data System (ADS)

Webb, G. M.; Zank, G. P.; Burrows, R.

2009-12-01

Multi-dimensional Alfvén simple waves in magnetohydrodynamics (MHD) are investigated using Boillat's formalism. For simple wave solutions, all physical variables (the gas density, pressure, fluid velocity, entropy, and magnetic field induction in the MHD case) depend on a single phase function ǎrphi which is a function of the space and time variables. The simple wave ansatz requires that the wave normal and the normal speed of the wave front depend only on the phase function ǎrphi. This leads to an implicit equation for the phase function, and a generalisation of the concept of a plane wave. We obtain examples of Alfvén simple waves, based on the right eigenvector solutions for the Alfvén mode. The Alfvén mode solutions have six integrals, namely that the entropy, density, magnetic pressure and the group velocity (the sum of the Alfvén and fluid velocity) are constant throughout the wave. The eigen-equations require that the rate of change of the magnetic induction B with ǎrphi throughout the wave is perpendicular to both the wave normal n and B. Methods to construct simple wave solutions based on specifying either a solution ansatz for n(ǎrphi) or B(ǎrphi) are developed.

Data-Driven Boundary Correction and Optimization of a Nearshore Wave and Hydrodynamic Model to Enable Rapid Environmental Assessment

DTIC Science & Technology

2011-09-30

Number : N00014 N00014-09-1-0503 http://ceprofs.civil.tamu.edu/jkaihatu/research/proj.html LONG-TERM GOALS The present project is part of a... number . 1. REPORT DATE 30 SEP 2011 2. REPORT TYPE 3. DATES COVERED 00-00-2011 to 00-00-2011 4. TITLE AND SUBTITLE Data-Driven Boundary...Correction and Optimization of a Nearshore Wave and Hydrodynamic Model to Enable Rapid Environmental Assessment 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c

Continuum kinetic methods for analyzing wave physics and distribution function dynamics in the turbulence dissipation challenge

NASA Astrophysics Data System (ADS)

Juno, J.; Hakim, A.; TenBarge, J.; Dorland, W.

2015-12-01

We present for the first time results for the turbulence dissipation challenge, with specific focus on the linear wave portion of the challenge, using a variety of continuum kinetic models: hybrid Vlasov-Maxwell, gyrokinetic, and full Vlasov-Maxwell. As one of the goals of the wave problem as it is outlined is to identify how well various models capture linear physics, we compare our results to linear Vlasov and gyrokinetic theory. Preliminary gyrokinetic results match linear theory extremely well due to the geometry of the problem, which eliminates the dominant nonlinearity. With the non-reduced models, we explore how the subdominant nonlinearities manifest and affect the evolution of the turbulence and the energy budget. We also take advantage of employing continuum methods to study the dynamics of the distribution function, with particular emphasis on the full Vlasov results where a basic collision operator has been implemented. As the community prepares for the next stage of the turbulence dissipation challenge, where we hope to do large 3D simulations to inform the next generation of observational missions such as THOR (Turbulence Heating ObserveR), we argue for the consideration of hybrid Vlasov and full Vlasov as candidate models for these critical simulations. With the use of modern numerical algorithms, we demonstrate the competitiveness of our code with traditional particle-in-cell algorithms, with a clear plan for continued improvements and optimizations to further strengthen the code's viability as an option for the next stage of the challenge.

Ambient noise tomography with non-uniform noise sources and low aperture networks: case study of deep geothermal reservoirs in northern Alsace, France

NASA Astrophysics Data System (ADS)

Lehujeur, Maximilien; Vergne, Jérôme; Maggi, Alessia; Schmittbuhl, Jean

2017-01-01

We developed and applied a method for ambient noise surface wave tomography that can deal with noise cross-correlation functions governed to first order by a non-uniform distribution of the ambient seismic noise sources. The method inverts the azimuthal distribution of noise sources that are assumed to be far from the network, together with the spatial variations of the phase and group velocities on an optimized irregular grid. Direct modelling of the two-sided noise correlation functions avoids dispersion curve picking on every station pair and minimizes analyst intervention. The method involves station pairs spaced by distances down to a fraction of a wavelength, thereby bringing additional information for tomography. After validating the method on synthetic data, we applied it to a set of long-term continuous waveforms acquired around the geothermal sites at Soultz-sous-Forêts and Rittershoffen (Northern Alsace, France). For networks with limited aperture, we show that taking the azimuthal variations of the noise energy into account has significant impact on the surface wave dispersion maps. We obtained regional phase and group velocity models in the 1-7 s period range, which is sensitive to the structures encompassing the geothermal reservoirs. The ambient noise in our dataset originates from two main directions, the northern Atlantic Ocean and the Mediterranean Sea, and is dominated by the first Rayleigh wave overtone in the 2-5 s period range.

Modeling and inversion of the microtremor H/ V spectral ratio: physical basis behind the diffuse field approach

NASA Astrophysics Data System (ADS)

Sánchez-Sesma, Francisco J.

2017-07-01

Microtremor H/ V spectral ratio (MHVSR) has gained popularity to assess the dominant frequency of soil sites. It requires measurement of ground motion due to seismic ambient noise at a site and a relatively simple processing. Theory asserts that the ensemble average of the autocorrelation of motion components belonging to a diffuse field at a given receiver gives the directional energy densities (DEDs) which are proportional to the imaginary parts of the Green's function components when both source and receiver are the same point and the directions of force and response coincide. Therefore, the MHVSR can be modeled as the square root of 2 × Im G 11/Im G 33, where Im G 11 and Im G 33 are the imaginary parts of Green's functions at the load point for the horizontal (sub-index 1) and vertical (sub-index 3) components, respectively. This connection has physical implications that emerge from the duality DED force and allows understanding the behavior of the MHVSR. For a given model, the imaginary parts of the Green's functions are integrals along a radial wavenumber. To deal with these integrals, we have used either the popular discrete wavenumber method or the Cauchy's residue theorem at the poles that account for surface waves normal modes giving the contributions due to Rayleigh and Love waves. For the retrieval of the velocity structure, one can minimize the weighted differences between observations and calculated values using the strategy of an inversion scheme. In this research, we used simulated annealing but other optimization techniques can be used as well. This last approach allows computing separately the contributions of different wave types. An example is presented for the mouth of Andarax River at Almería, Spain. [Figure not available: see fulltext.

Auditory brainstem responses to broad-band chirps: amplitude growth functions in sedated and anaesthetised infants.

PubMed

Mühler, Roland; Rahne, Torsten; Verhey, Jesko L

2013-01-01

Recently an optimized broad-band chirp stimulus has been proposed for the objective estimation of hearing thresholds with auditory brainstem responses (ABRs). Several studies have demonstrated that this stimulus, compensating for the travelling wave delay of the frequency components of a click stimulus at the basilar membrane, evokes larger ABR amplitudes in adults. This study analyses the amplitude of chirp-evoked ABRs recorded in infants below 48 month of age under clinical conditions and compares these results with literature data. Chirp-evoked ABR recordings in 46 infants under chloral hydrate sedation or general anaesthesia were analysed retrospectively. The amplitude of the wave V was measured as a function of the stimulus intensity. To compare ABR amplitudes across infants with different hearing losses, the stimulus intensity was readjusted to the subjects' individual physiological threshold in dB SL (sensation level). Individual wave V amplitudes were plotted against stimulus intensity and individual amplitude growth functions were calculated. To investigate the maturation of chirp-evoked ABR, data from infants below and above 18 months of age were analysed separately. Chirp-evoked ABR amplitudes in both age groups were larger than the click-evoked ABR amplitudes in young infants from the literature. Amplitudes of chirp-evoked ABR in infants above 18 months of age were not substantially smaller than those reported for normal hearing adults. Amplitudes recorded in infants below 18 months were significantly smaller than those in infants above 18 months. A significant difference between chirp-evoked ABR amplitudes recorded in sedation or under general anaesthesia was not found. The higher amplitudes of ABR elicited by a broadband chirp stimulus allow for a reduction of the recording time in young infants. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Infinite-range Heisenberg model and high-temperature superconductivity

NASA Astrophysics Data System (ADS)

Tahir-Kheli, Jamil; Goddard, William A., III

1993-11-01

A strongly coupled variational wave function, the doublet spin-projected Néel state (DSPN), is proposed for oxygen holes in three-band models of high-temperature superconductors. This wave function has the three-spin system of the oxygen hole plus the two neighboring copper atoms coupled in a spin-1/2 doublet. The copper spins in the neighborhood of a hole are in an eigenstate of the infinite-range Heisenberg antiferromagnet (SPN state). The doublet three-spin magnetic polaron or hopping polaron (HP) is stabilized by the hopping terms tσ and tτ, rather than by the copper-oxygen antiferromagnetic coupling Jpd. Although, the HP has a large projection onto the Emery (Dg) polaron, a non-negligible amount of doublet-u (Du) character is required for optimal hopping stabilization. This is due to Jdd, the copper-copper antiferromagnetic coupling. For the copper spins near an oxygen hole, the copper-copper antiferromagnetic coupling can be considered to be almost infinite ranged, since the copper-spin-correlation length in the superconducting phase (0.06-0.25 holes per in-plane copper) is approximately equal to the mean separation of the holes (between 2 and 4 lattice spacings). The general DSPN wave function is constructed for the motion of a single quasiparticle in an antiferromagnetic background. The SPN state allows simple calculations of various couplings of the oxygen hole with the copper spins. The energy minimum is found at symmetry (π/2,π/2) and the bandwidth scales with Jdd. These results are in agreement with exact computations on a lattice. The coupling of the quasiparticles leads to an attraction of holes and its magnitude is estimated.

Enhanced Sensitivity of a Surface Acoustic Wave Gyroscope

NASA Astrophysics Data System (ADS)

Zhang, Yanhua; Wang, Wen

2009-10-01

In this paper, we present an optimal design and performance evaluation of a surface acoustic wave (SAW) gyroscope. It consists of a two-port SAW resonator (SAWR) and a SAW sensor (SAWS) structured using a delay line pattern. The SAW resonator provides a stable reference vibration and creates a standing wave, and the vibrating metallic dot array at antinodes of the standing wave induces the second SAW in the normal direction by the Coriolis force, and the SAW sensor is used to detect the secondary SAW. By using the coupling of modes (COM), the SAW resonator was simulated, and the effects of the design parameters on the frequency response of the device were investigated. Also, a theoretical analysis was performed to investigate the effect of metallic dots on the frequency response of the SAW device. The measured frequency response S21 of the fabricated 80 MHz two-port SAW resonator agrees well with the simulated result, that is, a low insertion loss (˜5 dB) and a single steep resonance peak were observed. In the gyroscopic experiments using a rate table, optimal metallic dot thickness was determined, and the sensitivity of the fabricated SAW gyroscope with an optimal metallic dot thickness of ˜350 nm was determined to be 3.2 µV deg-1 s-1.

Maximizing the Detection Probability of Kilonovae Associated with Gravitational Wave Observations

NASA Astrophysics Data System (ADS)

Chan, Man Leong; Hu, Yi-Ming; Messenger, Chris; Hendry, Martin; Heng, Ik Siong

2017-01-01

Estimates of the source sky location for gravitational wave signals are likely to span areas of up to hundreds of square degrees or more, making it very challenging for most telescopes to search for counterpart signals in the electromagnetic spectrum. To boost the chance of successfully observing such counterparts, we have developed an algorithm that optimizes the number of observing fields and their corresponding time allocations by maximizing the detection probability. As a proof-of-concept demonstration, we optimize follow-up observations targeting kilonovae using telescopes including the CTIO-Dark Energy Camera, Subaru-HyperSuprimeCam, Pan-STARRS, and the Palomar Transient Factory. We consider three simulated gravitational wave events with 90% credible error regions spanning areas from ∼ 30 {\\deg }2 to ∼ 300 {\\deg }2. Assuming a source at 200 {Mpc}, we demonstrate that to obtain a maximum detection probability, there is an optimized number of fields for any particular event that a telescope should observe. To inform future telescope design studies, we present the maximum detection probability and corresponding number of observing fields for a combination of limiting magnitudes and fields of view over a range of parameters. We show that for large gravitational wave error regions, telescope sensitivity rather than field of view is the dominating factor in maximizing the detection probability.

Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Chia -Chen; Rubenstein, Brenda M.; Morales, Miguel A.

2016-12-19

Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen limited use in second-quantized QMC methods, particularly in projection methods that involve a stochastic evolution of the wave function in imaginary time. Here we propose a scheme for generating Jastrow-type correlated trial wave functions for auxiliary-field QMC methods. The method is based on decoupling the two-body Jastrow into one-body projectors coupled to auxiliary fields, which then operate on a single determinant to produce a multideterminant trial wavemore » function. We demonstrate that intelligent sampling of the most significant determinants in this expansion can produce compact trial wave functions that reduce errors in the calculated energies. Lastly, our technique may be readily generalized to accommodate a wide range of two-body Jastrow factors and applied to a variety of model and chemical systems.« less

Accuracy of Hartree-Fock wave functions for electron-H/sub 2/ scattering calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feldt, A.N.

1988-05-01

Recent papers on electron-N/sub 2/ scattering by Rumble, Stevens, and Truhlar (J. Phys. B 17, 3151 (1984)) and Weatherford, Brown, and Temkin (Phys. Rev. A 35, 4561 (1987)) have suggested that Hartree-Fock (HF) wave functions may not be accurate for calculating potentials for use in studying electron-molecule collisions. A comparison of results for electron-H/sub 2/ scattering using both correlated and HF wave functions is presented. It is found that for both elastic and inelastic collisions and for all energies considered (up to 10 eV) the HF wave functions yield results in excellent agreement with those obtained from the more accuratemore » wave functions.« less

The wave-based substructuring approach for the efficient description of interface dynamics in substructuring

NASA Astrophysics Data System (ADS)

Donders, S.; Pluymers, B.; Ragnarsson, P.; Hadjit, R.; Desmet, W.

2010-04-01

In the vehicle design process, design decisions are more and more based on virtual prototypes. Due to competitive and regulatory pressure, vehicle manufacturers are forced to improve product quality, to reduce time-to-market and to launch an increasing number of design variants on the global market. To speed up the design iteration process, substructuring and component mode synthesis (CMS) methods are commonly used, involving the analysis of substructure models and the synthesis of the substructure analysis results. Substructuring and CMS enable efficient decentralized collaboration across departments and allow to benefit from the availability of parallel computing environments. However, traditional CMS methods become prohibitively inefficient when substructures are coupled along large interfaces, i.e. with a large number of degrees of freedom (DOFs) at the interface between substructures. The reason is that the analysis of substructures involves the calculation of a number of enrichment vectors, one for each interface degree of freedom (DOF). Since large interfaces are common in vehicles (e.g. the continuous line connections to connect the body with the windshield, roof or floor), this interface bottleneck poses a clear limitation in the vehicle noise, vibration and harshness (NVH) design process. Therefore there is a need to describe the interface dynamics more efficiently. This paper presents a wave-based substructuring (WBS) approach, which allows reducing the interface representation between substructures in an assembly by expressing the interface DOFs in terms of a limited set of basis functions ("waves"). As the number of basis functions can be much lower than the number of interface DOFs, this greatly facilitates the substructure analysis procedure and results in faster design predictions. The waves are calculated once from a full nominal assembly analysis, but these nominal waves can be re-used for the assembly of modified components. The WBS approach thus enables efficient structural modification predictions of the global modes, so that efficient vibro-acoustic design modification, optimization and robust design become possible. The results show that wave-based substructuring offers a clear benefit for vehicle design modifications, by improving both the speed of component reduction processes and the efficiency and accuracy of design iteration predictions, as compared to conventional substructuring approaches.

Benchmarking the D-Wave Two

NASA Astrophysics Data System (ADS)

Job, Joshua; Wang, Zhihui; Rønnow, Troels; Troyer, Matthias; Lidar, Daniel

2014-03-01

We report on experimental work benchmarking the performance of the D-Wave Two programmable annealer on its native Ising problem, and a comparison to available classical algorithms. In this talk we will focus on the comparison with an algorithm originally proposed and implemented by Alex Selby. This algorithm uses dynamic programming to repeatedly optimize over randomly selected maximal induced trees of the problem graph starting from a random initial state. If one is looking for a quantum advantage over classical algorithms, one should compare to classical algorithms which are designed and optimized to maximally take advantage of the structure of the type of problem one is using for the comparison. In that light, this classical algorithm should serve as a good gauge for any potential quantum speedup for the D-Wave Two.

Control of three-dimensional waves on thin liquid films. I - Optimal control and transverse mode effects

NASA Astrophysics Data System (ADS)

Tomlin, Ruben; Gomes, Susana; Pavliotis, Greg; Papageorgiou, Demetrios

2017-11-01

We consider a weakly nonlinear model for interfacial waves on three-dimensional thin films on inclined flat planes - the Kuramoto-Sivashinsky equation. The flow is driven by gravity, and is allowed to be overlying or hanging on the flat substrate. Blowing and suction controls are applied at the substrate surface. In this talk we explore the instability of the transverse modes for hanging arrangements, which are unbounded and grow exponentially. The structure of the equations allows us to construct optimal transverse controls analytically to prevent this transverse growth. In this case and the case of an overlying film, we additionally study the influence of controlling to non-trivial transverse states on the streamwise and mixed mode dynamics. Finally, we solve the full optimal control problem by deriving the first order necessary conditions for existence of an optimal control, and solving these numerically using the forward-backward sweep method.

Quantum Monte Carlo calculations of NiO

NASA Astrophysics Data System (ADS)

Maezono, Ryo; Towler, Mike D.; Needs, Richard. J.

2008-03-01

We describe variational and diffusion quantum Monte Carlo (VMC and DMC) calculations [1] of NiO using a 1024-electron simulation cell. We have used a smooth, norm-conserving, Dirac-Fock pseudopotential [2] in our work. Our trial wave functions were of Slater-Jastrow form, containing orbitals generated in Gaussian-basis UHF periodic calculations. Jastrow factor is optimized using variance minimization with optimized cutoff lengths using the same scheme as our previous work. [4] We apply the lattice regulated scheme [5] to evaluate non-local pseudopotentials in DMC and find the scheme improves the smoothness of the energy-volume curve. [1] CASINO ver.2.1 User Manual, University of Cambridge (2007). [2] J.R. Trail et.al., J. Chem. Phys. 122, 014112 (2005). [3] CRYSTAL98 User's Manual, University of Torino (1998). [4] Ryo Maezono et.al., Phys. Rev. Lett., 98, 025701 (2007). [5] Michele Casula, Phys. Rev. B 74, 161102R (2006).

Optimization of a sensor cluster for determination of trajectories and velocities of supersonic objects

NASA Astrophysics Data System (ADS)

Cannella, Marco; Sciuto, Salvatore Andrea

2001-04-01

An evaluation of errors for a method for determination of trajectories and velocities of supersonic objects is conducted. The analytical study of a cluster, composed of three pressure transducers and generally used as an apparatus for cinematic determination of parameters of supersonic objects, is developed. Furthermore, detailed investigation into the accuracy of this cluster on determination of the slope of an incoming shock wave is carried out for optimization of the device. In particular, a specific non-dimensional parameter is proposed in order to evaluate accuracies for various values of parameters and reference graphs are provided in order to properly design the sensor cluster. Finally, on the basis of the error analysis conducted, a discussion on the best estimation of the relative distance for the sensor as a function of temporal resolution of the measuring system is presented.

Energetic constraints, size gradients, and size limits in benthic marine invertebrates.

PubMed

Sebens, Kenneth P

2002-08-01

Populations of marine benthic organisms occupy habitats with a range of physical and biological characteristics. In the intertidal zone, energetic costs increase with temperature and aerial exposure, and prey intake increases with immersion time, generating size gradients with small individuals often found at upper limits of distribution. Wave action can have similar effects, limiting feeding time or success, although certain species benefit from wave dislodgment of their prey; this also results in gradients of size and morphology. The difference between energy intake and metabolic (and/or behavioral) costs can be used to determine an energetic optimal size for individuals in such populations. Comparisons of the energetic optimal size to the maximum predicted size based on mechanical constraints, and the ensuing mortality schedule, provides a mechanism to study and explain organism size gradients in intertidal and subtidal habitats. For species where the energetic optimal size is well below the maximum size that could persist under a certain set of wave/flow conditions, it is probable that energetic constraints dominate. When the opposite is true, populations of small individuals can dominate habitats with strong dislodgment or damage probability. When the maximum size of individuals is far below either energetic optima or mechanical limits, other sources of mortality (e.g., predation) may favor energy allocation to early reproduction rather than to continued growth. Predictions based on optimal size models have been tested for a variety of intertidal and subtidal invertebrates including sea anemones, corals, and octocorals. This paper provides a review of the optimal size concept, and employs a combination of the optimal energetic size model and life history modeling approach to explore energy allocation to growth or reproduction as the optimal size is approached.

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N{sub 2}, C{sub 2}, and Be{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bytautas, Laimutis; Scuseria, Gustavo E.; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589

2015-09-07

The present study further explores the concept of the seniority number (Ω) by examining different configuration interaction (CI) truncation strategies in generating compact wave functions in a systematic way. While the role of Ω in addressing static (strong) correlation problem has been addressed in numerous previous studies, the usefulness of seniority number in describing weak (dynamic) correlation has not been investigated in a systematic way. Thus, the overall objective in the present work is to investigate the role of Ω in addressing also dynamic electron correlation in addition to the static correlation. Two systematic CI truncation strategies are compared beyondmore » minimal basis sets and full valence active spaces. One approach is based on the seniority number (defined as the total number of singly occupied orbitals in a determinant) and another is based on an excitation-level limitation. In addition, molecular orbitals are energy-optimized using multiconfigurational-self-consistent-field procedure for all these wave functions. The test cases include the symmetric dissociation of water (6-31G), N{sub 2} (6-31G), C{sub 2} (6-31G), and Be{sub 2} (cc-pVTZ). We find that the potential energy profile for H{sub 2}O dissociation can be reasonably well described using only the Ω = 0 sector of the CI wave function. For the Be{sub 2} case, we show that the full CI potential energy curve (cc-pVTZ) is almost exactly reproduced using either Ω-based (including configurations having up to Ω = 2 in the virtual-orbital-space) or excitation-based (up to single-plus-double-substitutions) selection methods, both out of a full-valence-reference function. Finally, in dissociation cases of N{sub 2} and C{sub 2}, we shall also consider novel hybrid wave functions obtained by a union of a set of CI configurations representing the full valence space and a set of CI configurations where seniority-number restriction is imposed for a complete set (full-valence-space and virtual) of correlated molecular orbitals, simultaneously. We discuss the usefulness of the seniority number concept in addressing both static and dynamic electron correlation problems along dissociation paths.« less

General Forms of Wave Functions for Dipositronium, Ps2

NASA Technical Reports Server (NTRS)

Schrader, D.M.

2007-01-01

The consequences of particle interchange symmetry for the structure of wave functions of the states of dipositronium was recently discussed by the author [I]. In the present work, the methodology is simply explained, and the wave functions are explicitly given.

Green’s functions for a volume source in an elastic half-space

PubMed Central

Zabolotskaya, Evgenia A.; Ilinskii, Yurii A.; Hay, Todd A.; Hamilton, Mark F.

2012-01-01

Green’s functions are derived for elastic waves generated by a volume source in a homogeneous isotropic half-space. The context is sources at shallow burial depths, for which surface (Rayleigh) and bulk waves, both longitudinal and transverse, can be generated with comparable magnitudes. Two approaches are followed. First, the Green’s function is expanded with respect to eigenmodes that correspond to Rayleigh waves. While bulk waves are thus ignored, this approximation is valid on the surface far from the source, where the Rayleigh wave modes dominate. The second approach employs an angular spectrum that accounts for the bulk waves and yields a solution that may be separated into two terms. One is associated with bulk waves, the other with Rayleigh waves. The latter is proved to be identical to the Green’s function obtained following the first approach. The Green’s function obtained via angular spectrum decomposition is analyzed numerically in the time domain for different burial depths and distances to the receiver, and for parameters relevant to seismo-acoustic detection of land mines and other buried objects. PMID:22423682

The non-Gaussian joint probability density function of slope and elevation for a nonlinear gravity wave field. [in ocean surface

NASA Technical Reports Server (NTRS)

Huang, N. E.; Long, S. R.; Bliven, L. F.; Tung, C.-C.

1984-01-01

On the basis of the mapping method developed by Huang et al. (1983), an analytic expression for the non-Gaussian joint probability density function of slope and elevation for nonlinear gravity waves is derived. Various conditional and marginal density functions are also obtained through the joint density function. The analytic results are compared with a series of carefully controlled laboratory observations, and good agreement is noted. Furthermore, the laboratory wind wave field observations indicate that the capillary or capillary-gravity waves may not be the dominant components in determining the total roughness of the wave field. Thus, the analytic results, though derived specifically for the gravity waves, may have more general applications.

New trial wave function for the nuclear cluster structure of nuclei

NASA Astrophysics Data System (ADS)

Zhou, Bo

2018-04-01

A new trial wave function is proposed for nuclear cluster physics, in which an exact solution to the long-standing center-of-mass problem is given. In the new approach, the widths of the single-nucleon Gaussian wave packets and the widths of the relative Gaussian wave functions describing correlations of nucleons or clusters are treated as variables in the explicit intrinsic wave function of the nuclear system. As an example, this new wave function was applied to study the typical {^{20}Ne} (α+{{^{16}}O}) cluster system. By removing exactly the spurious center-of-mass effect in a very simple way, the energy curve of {^{20}Ne} was obtained by variational calculations with the width of the α cluster, the width of the {{^{16}}O} cluster, and the size parameter of the nucleus. These are considered the three crucial variational variables in describing the {^{20}Ne} (α+{{^{16}}O}) cluster system. This shows that the new wave function can be a very interesting new tool for studying many-body and cluster effects in nuclear physics.

Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: A path for the optimization of low-energy many-body bases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reboredo, Fernando A.; Kim, Jeongnim

A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo, J. Chem. Phys. 136, 204101 (2012)] and some ideas of the correlation function Monte Carlo approach [D. M. Ceperley and B. Bernu, J. Chem. Phys. 89, 6316 (1988)]. In order to allow the evolution in imaginary time to describe the density matrix, we remove the fixed-node restriction using complex antisymmetric guiding wave functions. In the process we obtain a parallel algorithm that optimizes a small subspacemore » of the many-body Hilbert space to provide maximum overlap with the subspace spanned by the lowest-energy eigenstates of a many-body Hamiltonian. We show in a model system that the partition function is progressively maximized within this subspace. We show that the subspace spanned by the small basis systematically converges towards the subspace spanned by the lowest energy eigenstates. Possible applications of this method for calculating the thermodynamic properties of many-body systems near the ground state are discussed. The resulting basis can also be used to accelerate the calculation of the ground or excited states with quantum Monte Carlo.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom, Nathan M.; Madhi, Farshad; Yeung, Ronald W.

The aim of this paper is to maximize the power-to-load ratio of the Berkeley Wedge: a one-degree-of-freedom, asymmetrical, energy-capturing, floating breakwater of high performance that is relatively free of viscosity effects. Linear hydrodynamic theory was used to calculate bounds on the expected time-averaged power (TAP) and corresponding surge restraining force, pitch restraining torque, and power take-off (PTO) control force when assuming that the heave motion of the wave energy converter remains sinusoidal. This particular device was documented to be an almost-perfect absorber if one-degree-of-freedom motion is maintained. The success of such or similar future wave energy converter technologies would requiremore » the development of control strategies that can adapt device performance to maximize energy generation in operational conditions while mitigating hydrodynamic loads in extreme waves to reduce the structural mass and overall cost. This paper formulates the optimal control problem to incorporate metrics that provide a measure of the surge restraining force, pitch restraining torque, and PTO control force. The optimizer must now handle an objective function with competing terms in an attempt to maximize power capture while minimizing structural and actuator loads. A penalty weight is placed on the surge restraining force, pitch restraining torque, and PTO actuation force, thereby allowing the control focus to be placed either on power absorption or load mitigation. Thus, in achieving these goals, a per-unit gain in TAP would not lead to a greater per-unit demand in structural strength, hence yielding a favorable benefit-to-cost ratio. Demonstrative results in the form of TAP, reactive TAP, and the amplitudes of the surge restraining force, pitch restraining torque, and PTO control force are shown for the Berkeley Wedge example.« less

Surface impedance and optimum surface resistance of a superconductor with an imperfect surface

NASA Astrophysics Data System (ADS)

Gurevich, Alex; Kubo, Takayuki

2017-11-01

We calculate a low-frequency surface impedance of a dirty, s -wave superconductor with an imperfect surface incorporating either a thin layer with a reduced pairing constant or a thin, proximity-coupled normal layer. Such structures model realistic surfaces of superconducting materials which can contain oxide layers, absorbed impurities, or nonstoichiometric composition. We solved the Usadel equations self-consistently and obtained spatial distributions of the order parameter and the quasiparticle density of states which then were used to calculate a low-frequency surface resistance Rs(T ) and the magnetic penetration depth λ (T ) as functions of temperature in the limit of local London electrodynamics. It is shown that the imperfect surface in a single-band s -wave superconductor results in a nonexponential temperature dependence of Z (T ) at T ≪Tc which can mimic the behavior of multiband or d -wave superconductors. The imperfect surface and the broadening of the gap peaks in the quasiparticle density of states N (ɛ ) in the bulk give rise to a weakly temperature-dependent residual surface resistance. We show that the surface resistance can be optimized and even reduced below its value for an ideal surface by engineering N (ɛ ) at the surface using pair-breaking mechanisms, particularly by incorporating a small density of magnetic impurities or by tuning the thickness and conductivity of the normal layer and its contact resistance. The results of this work address the limit of Rs in superconductors at T ≪Tc , and the ways of engineering the optimal density of states by surface nanostructuring and impurities to reduce losses in superconducting microresonators, thin-film strip lines, and radio-frequency cavities for particle accelerators.

A Comparison of Three-Dimensional Simulations of Traveling-Wave Tube Cold-Test Characteristics Using CST MICROWAVE STUDIO and MAFIA

NASA Technical Reports Server (NTRS)

Chevalier, C. T.; Herrmann, K. A.; Kory, C. L.; Wilson, J. D.; Cross, A. W.; Williams, W. D. (Technical Monitor)

2001-01-01

Previously, it was shown that MAFIA (solutions of Maxwell's equations by the Finite Integration Algorithm), a three-dimensional simulation code, can be used to produce accurate cold-test characteristics including frequency-phase dispersion, interaction impedance, and attenuation for traveling-wave tube (TWT) slow-wave structures. In an effort to improve user-friendliness and simulation time, a model was developed to compute the cold-test parameters using the electromagnetic field simulation software package CST MICROWAVE STUDIO (MWS). Cold-test parameters were calculated for several slow-wave circuits including a ferruled coupled-cavity, a folded waveguide, and a novel finned-ladder circuit using both MWS and MAFIA. Comparisons indicate that MWS provides more accurate cold-test data with significantly reduced simulation times. Both MAFIA and MWS are based on the finite integration (FI) method; however, MWS has several advantages over MAFIA. First, it has a Windows based interface for PC operation, making it very user-friendly, whereas MAFIA is UNIX based. MWS uses a new Perfect Boundary Approximation (PBA), which increases the accuracy of the simulations by avoiding stair step approximations associated with MAFIA's representation of structures. Finally, MWS includes a Visual Basic for Applications (VBA) compatible macro language that enables the simulation process to be automated and allows for the optimization of user-defined goal functions, such as interaction impedance.

Coherent control of plasma dynamics

NASA Astrophysics Data System (ADS)

He, Zhaohan

2014-10-01

The concept of coherent control - precise measurement or determination of a process through control of the phase of an applied oscillating field - has been applied to numerous systems with great success. Here, we demonstrate the use of coherent control on plasma dynamics in a laser wakefield electron acceleration experiment. A tightly focused femtosecond laser pulse (10 mJ, 35 fs) was used to generate electron beams by plasma wakefield acceleration in the density down ramp. The technique is based on optimization of the electron beam using a deformable mirror adaptive optical system with an iterative evolutionary genetic algorithm. The image of the electrons on a scintillator screen was processed and used in a fitness function as direct feedback for the optimization algorithm. This coherent manipulation of the laser wavefront leads to orders of magnitude improvement to the electron beam properties such as the peak charge and beam divergence. The laser beam optimized to generate the best electron beam was not the one with the ``best'' focal spot. When a particular wavefront of laser light interacts with plasma, it can affect the plasma wave structures and trapping conditions of the electrons in a complex way. For example, Raman forward scattering, envelope self-modulation, relativistic self-focusing, and relativistic self-phase modulation and many other nonlinear interactions modify both the pulse envelope and phase as the pulse propagates, in a way that cannot be easily predicted and that subsequently dictates the formation of plasma waves. The optimal wavefront could be successfully determined via the heuristic search under laser-plasma conditions that were not known a priori. Control and shaping of the electron energy distribution was found to be less effective, but was still possible. Particle-in-cell simulations were performed to show that the mode structure of the laser beam can affect the plasma wave structure and trapping conditions of electrons, which subsequently produces electron beams with a different divergence. The proof-of-principle demonstration of coherent control for plasmas opens new possibilities for future laser-based accelerators and their applications. This study should also enable a significantly improved understanding of the complex dynamics of laser plasma interactions. This work was supported by DARPA under Contract No. N66001-11-1-4208, the NSF under Contract No. 0935197 and MCubed at the University of Michigan.

Optimal control of multiphoton ionization dynamics of small alkali aggregates

NASA Astrophysics Data System (ADS)

Lindinger, A.; Bartelt, A.; Lupulescu, C.; Vajda, S.; Woste, Ludger

2003-11-01

We have performed transient multi-photon ionization experiments on small alkali clusters of different size in order to probe their wave packet dynamics, structural reorientations, charge transfers and dissociative events in different vibrationally excited electronic states including their ground state. The observed processes were highly dependent on the irradiated pulse parameters like wavelength range or its phase and amplitude; an emphasis to employ a feedback control system for generating the optimum pulse shapes. Their spectral and temporal behavior reflects interesting properties about the investigated system and the irradiated photo-chemical process. First, we present the vibrational dynamics of bound electronically excited states of alkali dimers and trimers. The scheme for observing the wave packet dynamics in the electronic ground state using stimulated Raman-pumping is shown. Since the employed pulse parameters significantly influence the efficiency of the irradiated dynamic pathways photo-induced ioniziation experiments were carried out. The controllability of 3-photon ionization pathways is investigated on the model-like systems NaK and K2. A closed learning loop for adaptive feedback control is used to find the optimal fs pulse shape. Sinusoidal parameterizations of the spectral phase modulation are investigated in regard to the obtained optimal field. By reducing the number of parameters and thereby the complexity of the phase moduation, optimal pulse shapes can be generated that carry fingerprints of the molecule's dynamical properties. This enables to find "understandable" optimal pulse forms and offers the possiblity to gain insight into the photo-induced control process. Characteristic motions of the involved wave packets are proposed to explain the optimized dynamic dissociation pathways.

Hund's Multiplicity Rule Revisited

ERIC Educational Resources Information Center

Rioux, Frank

2007-01-01

The plausible and frequently used explanation of the singlet and triplet wave functions for a two-electron system is presented. Its findings reveal that the antisymmetric triplet spatial wave function keeps electrons apart, while the symmetric singlet spatial wave function permits electrons to be close together.

Wide-field-of-view millimeter-wave telescope design with ultra-low cross-polarization

NASA Astrophysics Data System (ADS)

Bernacki, Bruce E.; Kelly, James F.; Sheen, David; Hatchell, Brian; Valdez, Patrick; Tedeschi, Jonathan; Hall, Thomas; McMakin, Douglas

2012-06-01

As millimeter-wave arrays become available, off-axis imaging performance of the fore optics increases in importance due to the relatively large physical extent of the arrays. Typically, simple optical telescope designs are adapted to millimeter-wave imaging but single-mirror spherical or classic conic designs cannot deliver adequate image quality except near the optical axis. Since millimeter-wave designs are quasi-optical, optical ray tracing and commercial design software can be used to optimize designs to improve off-axis imaging as well as minimize cross-polarization. Methods that obey the Dragone-Mizuguchi condition for the design of reflective millimeter-wave telescopes with low cross-polarization also provide additional degrees of freedom that offer larger fields of view than possible with single-reflector designs. Dragone's graphical design method does not lend itself readily to computer-based optical design approaches, but subsequent authors expanded on Dragone's geometric design approach with analytic expressions that describe the location, shape, off-axis height and tilt of the telescope elements that satisfy Dragone's design rules and can be used as a first-order design for subsequent computer-based design and optimization. We investigate two design variants that obey the Dragone-Mizuguchi conditions that exhibit ultra-low cross-polarization and a large diffraction-limited field of view well suited to millimeter-wave imaging arrays.

Analysis of Critically Refracted Longitudinal and Lamb Waves for Stress Characterization

NASA Astrophysics Data System (ADS)

Pei, Ning

The global production of metal, in particular, steel and aluminum keeps increasing. This material is used with various fabrication processes, such as, welding, forging, and rolling that can induce stresses in the material that can subsequently impact product performance and cause phenomena such as cracking and corrosion. When investigating plate materials it is necessary to map both texture and stress under a range of loading conditions. To address these needs a wide range of both destructive and nondestructive tools have been used. One family of methods are those based on ultrasonic measurements that relate ultrasonic velocity to properties, in particular stress. Two particular challenges are faced which are the relative insensitivity of compression and shear waves to stress and that there are also other factors which can also change velocity and these are temperature, texture and grain size. This project focused on an analysis of ultrasonic velocity measurements and specifically ways to improve performance and capabilities for stress characterization. Two approaches were considered and are reported: the critically refracted ultrasonic longitudinal (LCR) wave and higher order Lamb waves. The LCR wave method was modelled and optimized based on the fact that the sensitivity between waves and stress can reach maximum when they propagate in the same direction. However, in reality this wave typically propagates at an angle to stress, which will decrease its sensitivity. This thesis reports a numerical model used to investigate the transducers parameters that can influence the directivity of the LCR wave and hence enable performance optimization when used for industrial applications. An orthogonal test method is used to study the transducer parameters which influence the LCR wave beams and this method provides a design tool that can be used to study and optimize multiple parameter experiments and identify which parameter or parameters are of most significance. The example considered simulation of the acoustic field in a 2-D water-steel model is obtained using a Spatial Fourier Analysis method. The significance of the effects of incident angle, the aperture and the center frequency of the transducer were studied. Results show that the aperture, the center frequency and the incident angle are the most important factors in controlling the directivity of the resulting LCR wave fields.

Design guidelines of triboelectric nanogenerator for water wave energy harvesters.

PubMed

Ahmed, Abdelsalam; Hassan, Islam; Jiang, Tao; Youssef, Khalid; Liu, Lian; Hedaya, Mohammad; Yazid, Taher Abu; Zu, Jean; Wang, Zhong Lin

2017-05-05

Ocean waves are one of the cleanest and most abundant energy sources on earth, and wave energy has the potential for future power generation. Triboelectric nanogenerator (TENG) technology has recently been proposed as a promising technology to harvest wave energy. In this paper, a theoretical study is performed on a duck-shaped TENG wave harvester recently introduced in our work. To enhance the design of the duck-shaped TENG wave harvester, the mechanical and electrical characteristics of the harvester's overall structure, as well as its inner configuration, are analyzed, respectively, under different wave conditions, to optimize parameters such as duck radius and mass. Furthermore, a comprehensive hybrid 3D model is introduced to quantify the performance of the TENG wave harvester. Finally, the influence of different TENG parameters is validated by comparing the performance of several existing TENG wave harvesters. This study can be applied as a guideline for enhancing the performance of TENG wave energy harvesters.

Energy spectra and wave function of trigonometric Rosen-Morse potential as an effective quantum chromodynamics potential in D-dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deta, U. A., E-mail: utamaalan@yahoo.co.id; Suparmi,; Cari,

2014-09-30

The Energy Spectra and Wave Function of Schrodinger equation in D-Dimensions for trigonometric Rosen-Morse potential were investigated analytically using Nikiforov-Uvarov method. This potential captures the essential traits of the quark-gluon dynamics of Quantum Chromodynamics. The approximate energy spectra are given in the close form and the corresponding approximate wave function for arbitrary l-state (l ≠ 0) in D-dimensions are formulated in the form of differential polynomials. The wave function of this potential unnormalizable for general case. The wave function of this potential unnormalizable for general case. The existence of extra dimensions (centrifugal factor) and this potential increase the energy spectramore » of system.« less

Investigation of interaction between magnetic silica particles and lambda phage DNA fragment.

PubMed

Smerkova, Kristyna; Dostalova, Simona; Vaculovicova, Marketa; Kynicky, Jindrich; Trnkova, Libuse; Kralik, Miroslav; Adam, Vojtech; Hubalek, Jaromir; Provaznik, Ivo; Kizek, Rene

2013-12-01

Nucleic acids belong to the most important molecules and therefore the understanding of their properties, function and behavior is crucial. Even though a range of analytical and biochemical methods have been developed for this purpose, one common step is essential for all of them - isolation of the nucleic acid from the from complex sample matrix. The use of magnetic particles for the separation of nucleic acids has many advantages over other isolation methods. In this study, an isolation procedure for extraction of DNA was optimized. Each step of the isolation process including washing, immobilization and elution was optimized and therefore the efficiency was increased from 1.7% to 28.7% and the total time was shortened from 75 to 30min comparing to the previously described method. Quantification of the particular parameter influence was performed by square-wave voltammetry using hanging drop mercury electrode. Further, we compared the optimized method with standard chloroform extraction and applied on isolation of DNA from Staphylococcus aureus and Escherichia coli. Copyright © 2013 Elsevier B.V. All rights reserved.

Transverse mode selection in vertical-cavity surface-emitting lasers via deep impurity-induced disordering

NASA Astrophysics Data System (ADS)

O'Brien, Thomas R.; Kesler, Benjamin; Dallesasse, John M.

2017-02-01

Top emission 850-nm vertical-cavity surface-emitting lasers (VCSELs) demonstrating transverse mode selection via impurity-induced disordering (IID) are presented. The IID apertures are fabricated via closed ampoule zinc diffusion. A simple 1-D plane wave model based on the intermixing of Group III atoms during IID is presented to optimize the mirror loss of higher-order modes as a function of IID strength and depth. In addition, the impact of impurity diffusion into the cap layer of the lasers is shown to improve contact resistance. Further investigation of the mode-dependent characteristics of the device imply an increase in the thermal impedance associated with the fraction of IID contained within the oxide aperture. The optimization of the ratio of the IID aperture to oxide aperture is experimentally determined. Single fundamental mode output of 1.6 mW with 30 dBm side mode suppression ratio is achieved by a 3.0 μm oxide-confined device with an IID aperture of 1.3 μm indicating an optimal IID aperture size of 43% of the oxide aperture.