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At least 739 records · Page 41

Surrogate Model Guided Optimization of Expensive Black-Box Multi-Objective Problems: A Posteriori Methods

Many engineering applications require the simultaneous optimization of multiple conflicting objective functions. Often, these objective functions are evaluated using highly accurate computer simulations that are computationally too expensive to be evaluated hundreds or thousands of times during optimization. Thus, the goal is to find good approximations of the Pareto front using as few of these expensive simulations as possible. Here, we describe an optimization approach based on surrogate models and diverse sampling strategies to accelerate the search for the Pareto solutions. We use a separate surrogate model for approximating each objective function and then we use the surrogate models to inform where additional expensive simulations should be run. The surrogate models are updated in an active learning framework whenever new information from the expensive simulations becomes available. The sampling strategies aim at balancing local improvements of the approximate Pareto front and global exploration to identify the extrema and fill in large gaps of the approximate Pareto front. We demonstrate on a large set of benchmark problems the effectiveness of the method for finding good approximations of the Pareto front.

MATHEMATICS AND COMPUTING↗

A three-dimensional viscoelastic model of a strike slip fault

An analytic approximation to the Green's function for the displacements due to a strike slip point source in an elastic layer over a viscoelastic half-space is developed. This approximate Green's function is useful because it can be analytically integrated over the fault surface. Comparison with a numerical integration of the exact solution integral indicates that the approximation is quite good. The approximate Green's function is integrated analytically to obtain the displacements due to a finite rectangular strike slip fault in an elastic layer over a viscoelastic half-space. Ground displacements and angle changes from a model survey net are computed to illustrate the viscoelastic relaxation which follows a fracture in the elastic region.

Rundle, J. B.↗

Criteria for the Best Approximation by Simple Partial Fractions on Semi-Axis and Axis

We study uniform approximation of real-valued functions f, f(∞) = 0, on ℝ{sup +} and ℝ by real-valued simple partial fractions (the logarithmic derivatives of polynomials). We obtain a criterion for the best approximation on ℝ{sup +} and ℝ in terms of the Chebyshev alternance. This criterion is similar to the known criterion on finite segments. For the problem of approximating odd functions on ℝ we construct an alternance criterion with a weakened condition on the poles of fractions. We present a criterion for the best approximation by simple partial fractions on ℝ{sup +} and ℝ in terms of Kolmogorov. We prove analogs of the de la Vallee-Poussin alternation theorem.

97 MATHEMATICS AND COMPUTING↗

Development of MLPG and LBIE Methods for Nonlinear Problems of Fracture

The truly meshless local Petrov-Galerkin (MLPG) method holds a great promise in solving boundary value problems, using a local symmetric weak form as a natural approach. In the present paper, in the context of MLPG and the meshless interpolation of a moving least squares (MLS) type, a method which uses primary and secondary nodes in the domain and on the global boundary is introduced, in order to improve the accuracy of solution. The secondary nodes can be placed at any location where one needs to obtain a better resolution. The sub-domains for the shape functions in the MLS approximation are defined only from the primary nodes, and the secondary nodes use the same sub-domains. The shape functions based on the MLS approximation, in an integration domain, have a single type of a rational function, which reduces the difficulty of numerical integration to evaluate the weak form. The present method is very useful in an adaptive calculation, because the secondary nodes can be easily added and/or moved without an additional mesh. The essential boundary conditions can be imposed exactly, and non-convex boundaries can be treated without special techniques. Several numerical examples are presented to illustrate the performance of the present method.

Atluri, Satya N.↗

Ab-Initio Investigation of Finite Size Effects in Rutile Titania Nanoparticles with Semilocal and Nonlocal Density Functionals

In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and electronic gap of rutile titania nanoparticles with particle size. The surface energies and electronic gaps are calculated for cuboidal particles with minimum dimension ranging from 3.7 Angstrom (24 atoms) to 10.3 Angstrom (384 atoms) using a highly-parallel real-space DFT code to enable hybrid level DFT calculations of larger nanoparticles than are typically practical. We deconvolute the geometric and electronic finite size effects in surface energy, and evaluate the influence of defects on electronic gap and density of states (DOS). The electronic finite size effects in surface energy vanish when the minimum length scale of the nanoparticles becomes greater than 10 Angstrom. We show that this length scale is consistent with a computationally efficient numerical analysis of the characteristic length scale of electronic interactions. The surface energy of nanoparticles having minimum dimension beyond this characteristic length can be approximated using slab calculations that account for the geometric defects. In contrast, the finite size effects on the electronic gap and DOS is highly dependent on the shape and size of these particles. Furthermore, the DOS for cuboidal particles and more realistic particles constructed using the Wulff algorithm reveal that defect states within the electronic gap play a key role in determining the eigen value distribution of nanoparticles and the electronic gap does not converge to the bulk limit for the particle sizes investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Statistical properties of filtered pseudo-random digital sequences

A tutorial presentation of pseudo-random digital sequences, their generation and properties is given. The results of a study of filtered pseudo-random sequences, and their statistical properties are reported. The generator, to be used in a telemetry communications system test unit, must generate its pseudo-random signals by filtering a long digital sequence. Desired signal properties include: (1) approximately Gaussian amplitude probability density function; and (2) signal spectral envelope approximately that of the filter being used in the generator. Filtered maximum-length sequences have been used for this, and similar applications in the past. The results were good for low-pass filtered sequences when the ratio of digital clock frequency to filter cutoff frequency was between fifteen and twenty. However, for higher values of this ratio, a definite skewing of the amplitude density function was observed.

Weathers, G. D.↗

Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies

Abstract A major goal of materials research is the discovery of novel and efficient heterogeneous catalysts for various chemical processes. In such studies, the candidate catalyst material is modeled using tens to thousands of chemical species and elementary reactions. Density Functional Theory (DFT) is widely used to calculate the thermochemistry of these species which might be surface species or gas-phase molecules. The use of an approximate exchange correlation functional in the DFT framework introduces an important source of error in such models. This is especially true in the calculation of gas phase molecules whose thermochemistry is calculated using the same planewave basis set as the rest of the surface mechanism. Unfortunately, the nature and magnitude of these errors is unknown for most practical molecules. Here, we investigate the error in the enthalpy of formation for 1676 gaseous species using two different DFT levels of theory and the ‘ground truth values’ obtained from the NIST database. We featurize molecules using graph theory. We use a regularized algorithm to discover a sparse model of the error and identify important molecular fragments that drive this error. The model is robust to rigorous statistical tests and is used to correct DFT thermochemistry, achieving more than an order of magnitude improvement.

36 MATERIALS SCIENCE↗

Aeroservoelastic modeling and applications using minimum-state approximations of the unsteady aerodynamics

Various control analysis, design, and simulation techniques for aeroelastic applications require the equations of motion to be cast in a linear time-invariant state-space form. Unsteady aerodynamics forces have to be approximated as rational functions of the Laplace variable in order to put them in this framework. For the minimum-state method, the number of denominator roots in the rational approximation. Results are shown of applying various approximation enhancements (including optimization, frequency dependent weighting of the tabular data, and constraint selection) with the minimum-state formulation to the active flexible wing wind-tunnel model. The results demonstrate that good models can be developed which have an order of magnitude fewer augmenting aerodynamic equations more than traditional approaches. This reduction facilitates the design of lower order control systems, analysis of control system performance, and near real-time simulation of aeroservoelastic phenomena.

Tiffany, Sherwood H.↗

Electron density power spectrum in the local interstellar medium

Interstellar scintillation (ISS), fluctuations in the amplitude and phase of radio waves caused by scattering in the interstellar medium, is important as a diagnostic of interstellar plasma turbulence. ISS is also of interest because it is noise for other radio astronomical observations. The unifying concern is the power spectrum of the interstellar electron density. Here we use ISS observations through the nearby (less than or approximately =1 kpc) (ISM) to estimate the spectrum. From measurements of angular broadening of pulsars and extragalactic sources, decorrelation bandwidth of pulsars, refractive steering of features in pulsar dynamic spectra, dispersion measured fluctuations of pulsars, and refractive scintillation index measurements, we construct a composite structure function that is approximately power law over 2 x 10(exp 6) m less than scale less than 10(exp 13) m. The data are consistent with the structure function having a logarithmic slope versus baseline less than 2; thus there is a meaningful connection between scales in the radiowave fluctuation field and the scales in the electron density field causing the scattering. The data give an upper limit to the inner scale, l(sub o) less than or approximately 10(exp 8) m and are consistent with much smaller values. We construct a composite electron density spectrum that is approximately power law over at least the approximately = 5 decade wavenumber range 10(exp -13)/m less than wavenumber less than 10(exp -8)/m and that may extend to higher wavenumbers. The average spectral index of electron density over this wavenumber range is approximately = 3.7, very close to the value expected for a Kolmogorov process. The outer scale size, L(sub o), must be greater than or approximately = 10(exp 13) m (determined from dispersion measure fluctuations). When the ISS data are combined with measurements of differential Faraday rotation angle, and gradients in the average electron density, constraints can be put on the spectrum at much smaller wave numbers. The composite spectrum is consistent with a Kolmogorov-like power law over a huge range (10 or more decades) of spatial wavenumber with an infrared outer scale L(sub o) greater than or approximately 10(exp 18)m. This power-law subrange-expressed as ratio of outer to inner scales-is comparable to or larger than that of other naturally occurring turbulent fluids, such as the oceans or the solar wind. We outline some of the theories for generating and maintaining such a spectrum over this huge wavenumber range.

Armstrong, J. W.↗

Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency

The complex nature of the f-orbital electronic structures and their interaction with the chemical environment pose significant computational challenges. Advanced computational techniques that variationally include scalar relativities and spin–orbit coupling directly at the molecular orbital level have been developed to address this complexity. Among these, variational relativistic multiconfigurational multireference methods stand out for their high accuracy and systematic improvement in studies of f-block complexes. Additionally, these advanced methods offer the potential for calibrating low-scaling electronic structure methods such as density functional theory. However, studies on the Cl K-edge X-ray absorption spectra of the [Ce(III)Cl 6 ] 3– and [Ce(IV)Cl 6 ] 2– complexes show that time-dependent density functional theory with approximate exchange–correlation kernels can lead to inaccuracies, resulting in an overstabilization of 4f orbitals and incorrect assessments of covalency. In contrast, approaches utilizing small active space wave function methods may understate the stability of these orbitals. The results herein demonstrate the need for large active space, multireference, and variational relativistic methods in studying f-block complexes.

chemical calculations↗

Toward first principles-based simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange–correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principles PIMC as well as in DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions that are based on first principles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional

Current investigations have revealed that the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation exchange-correlation functional significantly over-magnetizes elemental Fe, Co, and Ni solids. For the paradigmatic case, bcc Fe, the error relative to experiment is ≳ 20 % . A comparative analysis of magnetization results from SCAN and its deorbitalized counterpart, SCAN-L, leads to identification of the source of the discrepancy. It is not from the difference between Kohn-Sham (SCAN-L) and generalized Kohn-Sham (SCAN) procedures. The key is the iso-orbital indicator α (the ratio of the local Pauli and Thomas-Fermi kinetic energy densities). Its deorbitalized counterpart α L has more dispersion in both spin channels with respect to magnetization in an approximate region between 0.6 and 1.2 bohrs around an Fe nucleus. The overall effect is that the SCAN switching function evaluated with α L reduces the energetic disadvantage of the down channel with respect to up compared to the original α , which in turn reduces the magnetization. This identifies the origin of the SCAN magnetization error as insensitivity of the SCAN switching function to α values in the approximate range 0.5 ≲ α ≲ 0.8 and oversensitivity for α ≳ 0.8 .

36 MATERIALS SCIENCE↗

Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals

To date, none of the ab-initio molecular dynamics simulations of polystyrene, often used as an ablator material in inertial confinement fusion targets, with the standard ground-state exchange-correlation (XC) functional in density-functional theory can satisfactorily agree with experiments in terms of reflectivity measurements. Here, we use recently developed thermal strongly constrained and appropriately normed Laplacian dependent meta-generalized gradient approximation XC density functional (T-SCAN-L) and thermal hybrid XC density functional (KDT0) to show that the inclusion of thermal and inhomogeneity effects is crucial for accurate prediction of structural evolution and corresponding insulator-metal transition (IMT) during shock compression. Optical reflectivity calculated as an indicator of IMT is in perfect accord with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Time-dependent current-density-functional theory of charge, energy and spin transport and dynamics in nanoscale systems (Final Report)

The focus of this research program is on developing density functional methods for the calculation of non-equilibrium phenomena of the transport type (finite wavelength, low frequency) and of the dynamical type (long wavelength, high frequency). One such method is the time-dependent current density functional theory, in which the evolution of the physical system is mimicked in a fictitious non-interacting system subjected to an effective one-particle potential, which we approximate as a function of the equilibrium density and non-equilibrium current density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Analysis of an electrohydraulic aircraft control surface servo and comparison with test results

An analysis of an electrohydraulic aircraft control-surface system is made in which the system is modeled as a lumped, two-mass, spring-coupled system controlled by a servo valve. Both linear and nonlinear models are developed, and the effects of hinge-moment loading are included. Transfer functions of the system and approximate literal factors of the transfer functions for several cases are presented. The damping action of dynamic pressure feedback is analyzed. Comparisons of the model responses with results from tests made on a highly resonant rudder control-surface servo indicate the adequacy of the model. The effects of variations in hinge-moment loading are illustrated.

Edwards, J. W.↗

Distribution function of continuously created newborn and pickup ions in outer cometary exospheres

The time evolution of the distribution function of newborn ions in the solar wind is investigated using a quasi-linear-type diffusion equation. The initial distribution is taken to be a ring beam, which is approximated by delta function in pitch angle and velocity, and it is assumed that the ions are created at a constant rate with a similar distribution. A long-time asymptotic form of ion distribution is obtained, which is a mixture of newborn ions and ions generated throughout the entire process. It is shown that the time asymptotic distribution function exists even in the presence of a continuous ionization process. The stability of the long-time asymptotic distribution was examined for the case of parallel propagation, and the results show that the distribution function can be unstable to low-frequency hydromagnetic waves. The results of the analysis were found to agree with recent satellite observations.

Gaffey, J. D., Jr.↗

A Model for Jet-Surface Interaction Noise Using Physically Realizable Upstream Turbulence Conditions

This paper is a continuation of previous work in which a generalized Rapid Distortion Theory (RDT) formulation was used to model low-frequency trailing-edge noise. The research was motivated by proposed next-generation aircraft configurations where the exhaust system is tightly integrated with the airframe. Data from recent experiments at NASA on the interaction between high-Reynolds-number subsonic jet flows and an external flat plate showed that the power spectral density (PSD) of the far-field pressure underwent considerable amplification at low frequencies. For example, at the 900 observation angle, the low-frequency noise could be as much as 10dB greater than the jet noise itself. In this paper, we present predictions of the noise generated by the interaction of a rectangular jet with the trailing edge of a semi-infinite flat plate. The calculations are based on a formula for the acoustic spectrum of this noise source derived from an exact formal solution of the linearized Euler equations involving (in this case) one arbitrary convected scalar quantity and a Rayleigh equation Green's function. A low-frequency asymptotic approximation for the Green's function based on a two-dimensional mean flow is used in the calculations along with a physically realizable upstream turbulence spectrum, which includes a finite de-correlation region. Numerical predictions, based on three-dimensional RANS solutions for a range of subsonic acoustic Mach number jets and nozzle aspect ratios are compared with experimental data. Comparisons of the RANS results with flow data are also presented for selected cases. We find that a finite decorrelation region increases the low-frequency algebraic decay (the low frequency "rolloff") of the acoustic spectrum with angular frequency thereby producing much closer agreement with noise data for Strouhal numbers less than 0.1. Secondly, the large-aspectratio theory is able to predict the low-frequency amplification due to the jet-edge interaction reasonably well, even for moderate aspect ratio nozzles. We show also that the noise predictions for smaller aspect ratio jets can be fine-tuned using the appropriate RANS-based mean flow and turbulence properties.

Jet↗

A Model for Jet-Surface Interaction Noise Using Physically Realizable Upstream Turbulence Conditions

This paper is a continuation of previous work in which a generalized Rapid Distortion Theory (RDT) formulation was used to model low-frequency trailing-edge noise. The research was motivated by proposed next-generation aircraft configurations where the exhaust system is tightly integrated with the airframe. Data from recent experiments at NASA on the interaction between high-Reynolds-number subsonic jet flows and an external flat plate showed that the power spectral density (PSD) of the far-field pressure underwent considerable amplification at low frequencies. For example, at the 900 observation angle, the low-frequency noise could be as much as 10dB greater than the jet noise itself. In this paper, we present predictions of the noise generated by the interaction of a rectangular jet with the trailing edge of a semi-infinite flat plate. The calculations are based on a formula for the acoustic spectrum of this noise source derived from an exact formal solution of the linearized Euler equations involving (in this case) one arbitrary convected scalar quantity and a Rayleigh equation Green's function. A low-frequency asymptotic approximation for the Green's function based on a two-dimensional mean flow is used in the calculations along with a physically realizable upstream turbulence spectrum, which includes a finite de-correlation region. Numerical predictions, based on three-dimensional RANS solutions for a range of subsonic acoustic Mach number jets and nozzle aspect ratios are compared with experimental data. Comparisons of the RANS results with flow data are also presented for selected cases. We find that a finite decorrelation region increases the low-frequency algebraic decay (the low frequency "rolloff") of the acoustic spectrum with angular frequency thereby producing much closer agreement with noise data for Strouhal numbers less than 0.1. Secondly, the large-aspectratio theory is able to predict the low-frequency amplification due to the jet-edge interaction reasonably well, even for moderate aspect ratio nozzles. We show also that the noise predictions for smaller aspect ratio jets can be fine-tuned using the appropriate RANS-based mean flow and turbulence properties.

Aircraft↗