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At least 145 records · Page 8

Reduction of Tunnel Dynamics at the National Transonic Facility (Invited)

This paper describes the results of recent efforts to reduce the tunnel dynamics at the National Transonic Facility. The results presented describe the findings of an extensive data analysis, the proposed solutions to reduce dynamics and the results of implementing these solutions. These results show a 90% reduction in the dynamics around the model support structure and a small impact on reducing model dynamics. Also presented are several continuing efforts to further reduce dynamics.

Kilgore, W. A.↗

Reduced basis ANOVA methods for partial differential equations with high-dimensional random inputs

In this paper we present a reduced basis ANOVA approach for partial deferential equations (PDEs) with random inputs. The ANOVA method combined with stochastic collocation methods provides model reduction in high-dimensional parameter space through decomposing high-dimensional inputs into unions of low-dimensional inputs. In this work, to further reduce the computational cost, we investigate spatial low-rank structures in the ANOVA-collocation method, and develop efficient spatial model reduction techniques using hierarchically generated reduced bases. We present a general mathematical framework of the methodology, validate its accuracy and demonstrate its efficiency with numerical experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Earthquake soil-structure interaction of nuclear power plants, differences in response to 3-D, 3 × 1-D, and 1-D excitations

In soil-structure interaction modeling of systems subjected to earthquake motions, it is classically assumed that the incoming wave field, produced by an earthquake, is unidimensional and vertically propagating. This work explores the validity of this assumption by performing earthquake soil-structure interaction modeling, including explicit modeling of sources, seismic wave propagation, site, and structure. The domain reduction method is used to couple seismic (near-field) simulations with local soil-structure interaction response. The response of a generic nuclear power plant model computed using full earthquake soil-structure interaction simulations is compared with the current state-of-the-art method of deconvolving in depth the (simulated) free-field motions, recorded at the site of interest, and assuming that the earthquake wave field is spatially unidimensional. Results show that the 1-D wave-field assumption does not hold in general. It is shown that the way in which full 3-D analysis results differ from those which assume a 1-D wave field is dependent on fault-to-site geometry and motion frequency content. It is argued that this is especially important for certain classes of soil-structure systems of which nuclear power plants subjected to near-field earthquakes are an example.

42 ENGINEERING↗

Stochastic Reductions for Inertial Fluid-Structure Interactions Subject to Thermal Fluctuations

We explore the dynamics of elastic microstructures within a fluid that are subjected to thermal fluctuations. We perform analysis to obtain systematically simplified descriptions of the mechanics in the limiting regimes when (i) the coupling forces that transfer momentum between the fluid and microstructures are strong, (ii) the mass of the microstructures is small relative to the displaced mass of the fluid, and (iii) the response to stresses results in hydrodynamics that relax rapidly to a quasi-steady-state relative to the motions of the microstructure. Furthermore, we derive effective equations using a singular perturbation analysis of the backward Kolmogorov equations of the stochastic process. Our continuum mechanics description is based on the stochastic Eulerian--Lagrangian method which provides a framework for approximation of the fluid-structure interactions when subject to thermal fluctuations.

97 MATHEMATICS AND COMPUTING↗

Kinetic model development and Bayesian uncertainty quantification for the complete reduction of Fe-based oxygen carriers with CH 4 , CO, and H 2 for chemical looping combustion

In this work, three kinetic models are developed and calibrated for the complete multi-step reduction of an Fe-based oxygen carrier (OC) particle with CH 4 , CO, and H 2 , using data from thermogravimetric analysis. The complete reduction rate profiles exhibit complex dynamics whose trajectory is significantly different depending on the reducing gas. A Bayesian model building and parameter estimation framework is applied for simultaneous parameter and model structure uncertainty quantification. The final models show excellent agreement between model predictions and calibration data, as well as new data not used for calibration (for the reduction of the OC with CH 4 ). Parameter uncertainty is quantified by determining joint posterior distribution, and model structure uncertainty is addressed by incorporating Gaussian process stochastic functions (represented by Bayesian smoothing splines) into the kinetic models. The final kinetic models with discrepancy functions are readily employable in equation-oriented simulation and optimization platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reduction in Computational Cost of Progressive Failure Analysis of Composite Structures

Designing aircraft structures requires efficient modeling approaches to iterate on multiple structural configurations to achieve an optimal design. Typically, damage tolerance is not considered at the design stage because of the high computational cost in its implementation within a finite element modeling approach. Therefore, analytical or empirical approaches are often used to size critical damage-tolerant structures once an optimal design is determined. In this study, the Progressive Release eXplicit Virtual Crack-Closure Technique (PRX-VCCT) is assessed for its capability to cost-effectively evaluate skin stringer separation of a blade-stiffened panel that is subjected to seven point bend loads. An initial verification study was performed to evaluate PRX VCCT to accurately simulate skin-stringer separation with respect to existing cohesive element approaches. Furthermore, the influence of element size, ranging from 0.10 in. to 0.40 in., on the total computational time using the PRX-VCCT is investigated. The results indicate that the PRX-VCCT can be used to accurately simulate skin stringer separation using large element lengths (0.40 in.). Additionally, a significant reduction in the computational time to simulate skin stringer separation is observed using the PRX-VCCT. Large-scale progressive damage analysis using PRX-VCCT can be implemented early in the design cycle of composite structures without requiring a global-to-local modeling approach.

Composites↗

Accurate calculation of control-augmented structural eigenvalue sensitivities using reduced-order models

A method is presented for generating mode shapes for model order reduction in a way that leads to accurate calculation of eigenvalue derivatives and eigenvalues for a class of control augmented structures. The method is based on treating degrees of freedom where control forces act or masses are changed in a manner analogous to that used for boundary degrees of freedom in component mode synthesis. It is especially suited for structures controlled by a small number of actuators and/or tuned by a small number of concentrated masses whose positions are predetermined. A control augmented multispan beam with closely spaced natural frequencies is used for numerical experimentation. A comparison with reduced-order eigenvalue sensitivity calculations based on the normal modes of the structure shows that the method presented produces significant improvements in accuracy.

Livne, Eli↗

Engineering the electronic and strained interface for high activity of PdM core @Pt monolayer electrocatalysts for oxygen reduction reaction

Alloyed nanoparticles with core-shell structures provide a favorable model to modulate interfacial interaction and surface structures at the atomic level, which is important for designing electrocatalysts with high activity and durability. Herein, core-shell structured Pd 3 M@Pt/C nanoparticles with binary PdM alloy cores (M = Fe, Ni, and Co) and a monolayer Pt shell were successfully synthesized with diverse interfaces. Among these, Pd 3 Fe@Pt/C exhibited the best oxygen reduction reaction catalytic performance, roughly 5.4 times more than that of the commercial Pt/C catalyst used as reference. The significantly enhanced activity is attributed to the combined effects of strain engineering, interfacial electron transfer, and improved Pt utilization. Density functional theory simulations and extended X-ray absorption fine structure analysis revealed that engineering the alloy core with moderate lattice mismatch and alloy composition (Pd 3 Fe) optimizes the surface oxygen adsorption energy, thereby rendering excellent electrocatalytic activity. Finally, future researches may use this study as a guide on the construction of highly effective core-shell electrocatalysts for various energy conversions and other applications.

25 ENERGY STORAGE↗

Evaluation and reduction of errors induced by the Guyan transformation

The Guyan reduction refers to a method used to reduce the number of degrees of freedom in a structural model for dynamic analysis. Experience shows that, if the method is properly employed, then this reduction method does in fact provide a "reasonably" accurate approximation of the dynamic characteristics of the unreduced model. A method that provides an accurate estimate of the error in each mode of the reduced eigenvalue problem and, in addition, gives first order correction terms that greatly improve the accuracy of the eigenvectors and eigenvalues is presented. The method is demonstrated by standard COSMIC NASTRAN DAMP alters to rigid format 3, real normal mode analysis. Comparative computer time of modal extraction versus error analysis is discussed for the VAX-11/780 version of COSMIC NASTRAN.

Fox, G. L.↗

An Interface Debonding Model for Integrity Assessment of Nuclear Fuel Rods

The integrity degradation of nuclear fuel rods due to material embrittlement resulting from hydride formation has been extensively investigated. Finite element based fracture mechanics models have been proposed to assess the reduction of load capacity of nuclear fuel rod structures with several distribution scenarios of hydrides. In these finite element models, individual hydrides are modeled by opened cracks distributed in bulk matrix. These models are indeed valid for cases where hydrides fractures occur at low load levels. It is important for finite element models to take into account the cases where hydride fractures occur at high load levels, at which bulk matrix material may undergo reasonable high stress or yield. This requires hydride/bulk matrix interface models that can accommodate both bonded and debonded (fractured or crack initiation) behaviors of hydride/matrix interfaces. However, direct modeling debonding behaviors between hydride and bulk matrix is a great challenge. This is because for ductile structural failure simulations ligaments of bulk matrix often undergo large plastic deformation. Complete solutions often unavailable for crack initiation or debonding in media with finite plastic strain using popular implicit finite element technologies. This paper proposes a new computational framework based on discontinuous Galerkin (DG) finite element formulations for easily handling hydride/matrix interface debonding. We present structural failure simulation results for a quarter plane strain rod model with zircaloy materials. It is concluded that the proposed DG interface debonding model is powerful in simulating structural failure due to hydride failure in bulk media with finite plastic deformation. (author)

36 MATERIALS SCIENCE↗

Control Oriented Modeling and Validation of Aeroservoelastic Systems

Lightweight aircraft design emphasizes the reduction of structural weight to maximize aircraft efficiency and agility at the cost of increasing the likelihood of structural dynamic instabilities. To ensure flight safety, extensive flight testing and active structural servo control strategies are required to explore and expand the boundary of the flight envelope. Aeroservoelastic (ASE) models can provide online flight monitoring of dynamic instabilities to reduce flight time testing and increase flight safety. The success of ASE models is determined by the ability to take into account varying flight conditions and the possibility to perform flight monitoring under the presence of active structural servo control strategies. In this continued study, these aspects are addressed by developing specific methodologies and algorithms for control relevant robust identification and model validation of aeroservoelastic structures. The closed-loop model robust identification and model validation are based on a fractional model approach where the model uncertainties are characterized in a closed-loop relevant way.

Crowder, Marianne↗

System identification of large flexible structures by using simple continuum models

Simple continuum models for the representation of large truss beams and truss platforms are constructed and employed in the solution of system identification problems permitting the significant reduction of the number of structural parameters. Two simple and easily computer-implemented algorithms are presented for the estimation of a simple model's equivalent structural parameters, and analytical and numerical solutions are given for the truss beam and truss platform cases in order to illustrate the basic concepts. It is found that model simplicity, in conjunction with the principle of least square erors, yields a feasible integration of structural and identification problems.

Juang, J. N.↗

Enhancing the Visible-Light Absorption and Excited-State Properties of Cu(I) MLCT Excited States

A computationally inspired Cu(I) metal-to-ligand charge transfer (MLCT) chromophore, [Cu(sbmpep) 2 ] + (sbmpep = 2,9-di( sec -butyl)-3,8-dimethyl-4,7-di(phenylethynyl)-1,10-phenanthroline), was synthesized in seven total steps, prepared from either dichloro- or dibromophenanthroline precursors. Complete synthesis, structural characterization, and electrochemistry, in addition to static and dynamic photophysical properties of [Cu(sbmpep) 2 ] + , are observed on all relevant time scales. UV–Vis absorption spectroscopy revealed significant increases in oscillator strength along with a concomitant bathochromic shift in the MLCT absorption bands with respect to structurally related model complexes (ε = 16 500 M –1 cm –1 at 491 nm). Strong red photoluminescence (Φ = 2.7%, λ max = 687 nm) was determined from [Cu(sbmpep) 2 ] + , which featured an average excited-state lifetime of 1.4 μs in deaerated dichloromethane. Cyclic and differential pulse voltammetry revealed ~300 mV positive shifts in the measured one-electron reversible reduction and oxidation waves in relation to a Cu(I) model complex possessing identical structural elements without the π-conjugated 4,7-substituents. The excited-state redox potential of [Cu(sbmpep) 2 ] + was estimated to be -1.36 V, a notably powerful reductant for driving photoredox chemistry. The combination of conventional and ultrafast transient absorption and luminescence spectroscopy successfully map the excited-state dynamics of [Cu(sbmpep) 2 ] + from initial photoexcitation to the formation of the lowest-energy MLCT excited state and ultimately its relaxation to the ground state. This newly conceived molecule appears poised for photosensitization reactions involving energy and electron-transfer processes relevant to photochemical upconversion, photoredox catalysis, and solar fuels photochemistry.

14 SOLAR ENERGY↗

Effect of Co/SiO 2 Single-Site Heterogeneity on Small Alkane Dehydrogenation Kinetics

Atomically dispersed, high-spin Co(II) atoms in distorted tetrahedral coordination to an amorphous silica (am-SiO 2 ) support, and more recently in zeolite frameworks, are active and selective for light alkane dehydrogenation. This paper investigates how variations in the geometry of the active sites affect the ethane dehydrogenation activity of atomically dispersed Co(II) on an am-SiO 2 support. We generate a distribution of sites and determine the geometric parameters that exhibit the strongest correlation with the coordination geometry and activity of the metal atom by means of linear dimensionality reduction techniques. We perform electronic structure calculations and microkinetic modeling and deduce the mechanism and kinetics for a representative sample of sites. Irrespective of the active site geometry, the rate of ethane dehydrogenation is governed by the β-hydride elimination, which involves quartet-doublet spin-crossing and proceeds adiabatically due to strong spin-orbit coupling. Informed by the complete microkinetic analysis of the sites, we derive the reduced rate expression as a function of three site-dependent quantities. We show that these site-dependent quantities correlate with the energy of formation of the ethyl intermediate that forms via C-H bond activation. This correlation allows us to derive the site-averaged rate for the entire distribution of sites. Among various sites, the tri-coordinate and planar tetra-coordinate Co sites exhibit higher Lewis acidity than the tetrahedral sites, and consequently, higher initial rates. Finally, we discuss the implications for more active catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

XPCA - R Implementation

Principal component analysis (PCA) is arguably the most popular tool in multivariate exploratory data analysis. We consider the question of how to handle heterogeneous variables that include continuous, binary, and ordinal. In the probabilistic interpretation of low-rank PCA, the data has a normal multivariate distribution and, therefore, normal marginal distributions for each column. If some marginals are continuous but not normal, the semiparametric copula-based principal component analysis (COCA) method is an alternative to PCA that combines a Gaussian copula with nonparametric marginals. If some marginals are discrete or semi-continuous, we present a new extended PCA (XPCA) method that also uses a Gaussian copula and nonparametric marginals and accounts for discrete variables in the likelihood calculation by integrating over appropriate intervals. Like PCA, the factors produced by XPCA can be used to find latent structure in data, build predictive models, and perform dimensionality reduction. We implement the new model, XPCA, and its ancestors PCA and COCA in both R and Python. This software provides implementations of XPCA, COCA, and probabilistic PCA in both R and Python. XPCA is written in arXiv report https://arxiv.org/abs/1808.07510. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. SAND2019-10591 M

Kincher-Winoto, Kina↗

XPCA -Python Implementation

Principal component analysis (PCA) is arguably the most popular tool in multivariate exploratory data analysis. We consider the question of how to handle heterogeneous variables that include continuous, binary, and ordinal. In the probabilistic interpretation of low-rank PCA, the data has a normal multivariate distribution and, therefore, normal marginal distributions for each column. If some marginals are continuous but not normal, the semiparametric copula-based principal component analysis (COCA) method is an alternative to PCA that combines a Gaussian copula with nonparametric marginals. If some marginals are discrete or semi-continuous, we present a new extended PCA (XPCA) method that also uses a Gaussian copula and nonparametric marginals and accounts for discrete variables in the likelihood calculation by integrating over appropriate intervals. Like PCA, the factors produced by XPCA can be used to find latent structure in data, build predictive models, and perform dimensionality reduction. We implement the new model, XPCA, and its ancestors PCA and COCA in both R and Python. This software provides implementations of XPCA, COCA, and probabilistic PCA in both R and Python. XPCA is written in arXiv report https://arxiv.org/abs/1808.07510. SAND2019-10591 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Kincher-Winoto, Kina↗

Design of turbofan engine controls using output feedback regulator theory

A multivariable control design procedure based on output feedback regulator (OFR) theory is applied to the F100 turbofan engine. Results for the OFR design are compared to a design based on linear quadratic regulator (LQR) theory. The OFR feedback control is designed in the full order state space and thus eliminates any need for model reduction techniques. Using the performance measure and control structure of the LQR design, an equivalent OFR feedback control is obtained. The flexibility of the OFR as a control design procedure is demonstrated, and differing feedback control structures are evaluated.

Merrill, W. C.↗