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At least 721 records · Page 40

Controls/CFD Interdisciplinary Research Software Generates Low-Order Linear Models for Control Design From Steady-State CFD Results

The NASA Lewis Research Center is developing analytical methods and software tools to create a bridge between the controls and computational fluid dynamics (CFD) disciplines. Traditionally, control design engineers have used coarse nonlinear simulations to generate information for the design of new propulsion system controls. However, such traditional methods are not adequate for modeling the propulsion systems of complex, high-speed vehicles like the High Speed Civil Transport. To properly model the relevant flow physics of high-speed propulsion systems, one must use simulations based on CFD methods. Such CFD simulations have become useful tools for engineers that are designing propulsion system components. The analysis techniques and software being developed as part of this effort are an attempt to evolve CFD into a useful tool for control design as well. One major aspect of this research is the generation of linear models from steady-state CFD results. CFD simulations, often used during the design of high-speed inlets, yield high resolution operating point data. Under a NASA grant, the University of Akron has developed analytical techniques and software tools that use these data to generate linear models for control design. The resulting linear models have the same number of states as the original CFD simulation, so they are still very large and computationally cumbersome. Model reduction techniques have been successfully applied to reduce these large linear models by several orders of magnitude without significantly changing the dynamic response. The result is an accurate, easy to use, low-order linear model that takes less time to generate than those generated by traditional means. The development of methods for generating low-order linear models from steady-state CFD is most complete at the one-dimensional level, where software is available to generate models with different kinds of input and output variables. One-dimensional methods have been extended somewhat so that linear models can also be generated from two- and three-dimensional steady-state results. Standard techniques are adequate for reducing the order of one-dimensional CFD-based linear models. However, reduction of linear models based on two- and three-dimensional CFD results is complicated by very sparse, ill-conditioned matrices. Some novel approaches are being investigated to solve this problem.

Melcher, Kevin J.↗

Methods, software and datasets to verify DVH calculations against analytical values: Twenty years late(r)

Purpose: The authors designed data, methods, and metrics that can serve as a standard, independent of any software package, to evaluate dose-volume histogram (DVH) calculation accuracy and detect limitations. The authors use simple geometrical objects at different orientations combined with dose grids of varying spatial resolution with linear 1D dose gradients; when combined, ground truth DVH curves can be calculated analytically in closed form to serve as the absolute standards. Methods: DICOM RT structure sets containing a small sphere, cylinder, and cone were created programmatically with axial plane spacing varying from 0.2 to 3 mm. Cylinders and cones were modeled in two different orientations with respect to the IEC 1217 Y axis. The contours were designed to stringently but methodically test voxelation methods required for DVH. Synthetic RT dose files were generated with 1D linear dose gradient and with grid resolution varying from 0.4 to 3 mm. Two commercial DVH algorithms—PINNACLE (Philips Radiation Oncology Systems) and PlanIQ (Sun Nuclear Corp.)—were tested against analytical values using custom, noncommercial analysis software. In Test 1, axial contour spacing was constant at 0.2 mm while dose grid resolution varied. In Tests 2 and 3, the dose grid resolution was matched to varying subsampled axial contours with spacing of 1, 2, and 3 mm, and difference analysis and metrics were employed: (1) histograms of the accuracy of various DVH parameters (total volume, D{sub max}, D{sub min}, and doses to % volume: D99, D95, D5, D1, D0.03 cm{sup 3}) and (2) volume errors extracted along the DVH curves were generated and summarized in tabular and graphical forms. Results: In Test 1, PINNACLE produced 52 deviations (15%) while PlanIQ produced 5 (1.5%). In Test 2, PINNACLE and PlanIQ differed from analytical by >3% in 93 (36%) and 18 (7%) times, respectively. Excluding D{sub min} and D{sub max} as least clinically relevant would result in 32 (15%) vs 5 (2%) scored deviations for PINNACLE vs PlanIQ in Test 1, while Test 2 would yield 53 (25%) vs 17 (8%). In Test 3, statistical analyses of volume errors extracted continuously along the curves show PINNACLE to have more errors and higher variability (relative to PlanIQ), primarily due to PINNACLE’s lack of sufficient 3D grid supersampling. Another major driver for PINNACLE errors is an inconsistency in implementation of the “end-capping”; the additional volume resulting from expanding superior and inferior contours halfway to the next slice is included in the total volume calculation, but dose voxels in this expanded volume are excluded from the DVH. PlanIQ had fewer deviations, and most were associated with a rotated cylinder modeled by rectangular axial contours; for coarser axial spacing, the limited number of cross-sectional rectangles hinders the ability to render the true structure volume. Conclusions: The method is applicable to any DVH-calculating software capable of importing DICOM RT structure set and dose objects (the authors’ examples are available for download). It includes a collection of tests that probe the design of the DVH algorithm, measure its accuracy, and identify failure modes. Merits and applicability of each test are discussed.

60 APPLIED LIFE SCIENCES↗

A Linear-Time Algorithm and Analysis of Graph Relative Hausdorff Distance

Graph similarity metrics serve far-ranging purposes across many domains in data science. As graph datasets grow in size, scientists need comparative tools that capture meaningful differences, yet are lightweight and scalable. Graph Relative Hausdorff (RH) distance is a promising, recently proposed measure for quantifying degree distribution similarity. In spite of recent interest in RH distance, little is known about its properties. Here, we conduct an algorithmic and analytic study of RH distance. In particular, we provide the first linear-time algorithm for computing RH distance, analyze examples of RH distance between families of graphs, and prove several analytic results concerning the range, density, and extremal behavior of RH distance values.

Relative Hausdorff distance, degree distribution, ↗

A cell-local finite difference discretization of the low-order quasidiffusion equations for neutral particle transport on unstructured quadrilateral meshes

We present a quasidiffusion (QD) method for solving neutral particle transport problems in Cartesian XY geometry on unstructured quadrilateral meshes, including local refinement capability. Neutral particle transport problems are central to many applications including nuclear reactor design, radiation safety, astrophysics, medical imaging, radiotherapy, nuclear fuel transport/storage, shielding design, and oil well-logging. The primary development is a new discretization of the low-order QD (LOQD) equations based on cell-local finite differences. The accuracy of the LOQD equations depends on proper calculation of special non-linear QD (Eddington) factors from a transport solution. In order to completely define the new QD method, a proper discretization of the transport problem is also presented. The transport equation is discretized by a conservative method of short characteristics with a novel linear approximation of the scattering source term and monotonic, parabolic representation of the angular flux on incoming faces. Analytic and numerical tests are used to test the accuracy and spatial convergence of the non-linear method. All tests exhibit O(h{sup 2}) convergence of the scalar flux on orthogonal, random, and multi-level meshes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The solution of the point kinetics equations via converged accelerated Taylor series (CATS)

This paper deals with finding accurate solutions of the point kinetics equations including non-linear feedback, in a fast, efficient and straightforward way. A truncated Taylor series is coupled to continuous analytical continuation to provide the recurrence relations to solve the ordinary differential equations of point kinetics. Non-linear (Wynn-epsilon) and linear (Romberg) convergence accelerations are employed to provide highly accurate results for the evaluation of Taylor series expansions and extrapolated values of neutron and precursor densities at desired edits. The proposed Converged Accelerated Taylor Series, or CATS, algorithm automatically performs successive mesh refinements until the desired accuracy is obtained, making use of the intermediate results for converged initial values at each interval. Numerical performance is evaluated using case studies available from the literature. Nearly perfect agreement is found with the literature results generally considered most accurate. Benchmark quality results are reported for several cases of interest including step, ramp, zigzag and sinusoidal prescribed insertions and insertions with adiabatic Doppler feedback. A larger than usual (9) number of digits is included to encourage honest benchmarking. The benchmark is then applied to the enhanced piecewise constant algorithm (EPCA) currently being developed by the second author. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

An Overview of NASA's Integrated Design and Engineering Analysis (IDEA) Environment

Historically, the design of subsonic and supersonic aircraft has been divided into separate technical disciplines (such as propulsion, aerodynamics and structures), each of which performs design and analysis in relative isolation from others. This is possible, in most cases, either because the amount of interdisciplinary coupling is minimal, or because the interactions can be treated as linear. The design of hypersonic airbreathing vehicles, like NASA's X-43, is quite the opposite. Such systems are dominated by strong non-linear interactions between disciplines. The design of these systems demands that a multi-disciplinary approach be taken. Furthermore, increased analytical fidelity at the conceptual design phase is highly desirable, as many of the non-linearities are not captured by lower fidelity tools. Only when these systems are designed from a true multi-disciplinary perspective, can the real performance benefits be achieved and complete vehicle systems be fielded. Toward this end, the Vehicle Analysis Branch at NASA Langley Research Center has been developing the Integrated Design and Engineering Analysis (IDEA) Environment. IDEA is a collaborative environment for parametrically modeling conceptual and preliminary designs for launch vehicle and high speed atmospheric flight configurations using the Adaptive Modeling Language (AML) as the underlying framework. The environment integrates geometry, packaging, propulsion, trajectory, aerodynamics, aerothermodynamics, engine and airframe subsystem design, thermal and structural analysis, and vehicle closure into a generative, parametric, unified computational model where data is shared seamlessly between the different disciplines. Plans are also in place to incorporate life cycle analysis tools into the environment which will estimate vehicle operability, reliability and cost. IDEA is currently being funded by NASA?s Hypersonics Project, a part of the Fundamental Aeronautics Program within the Aeronautics Research Mission Directorate. The environment is currently focused around a two-stage-to-orbit configuration with a turbine-based combined cycle (TBCC) first stage and a reusable rocket second stage. IDEA will be rolled out in generations, with each successive generation providing a significant increase in capability, either through increased analytic fidelity, expansion of vehicle classes considered, or by the inclusion of advanced modeling techniques. This paper provides the motivation behind the current effort, an overview of the development of the IDEA environment (including the contents and capabilities to be included in Generation 1 and Generation 2), and a description of the current status and detail of future plans.

Robinson, Jeffrey S.↗

A non-modal analytical method to predict turbulent properties applied to the Hasegawa-Wakatani model

Linear eigenmode analysis often fails to describe turbulence in model systems that have non-normal linear operators and thus nonorthogonal eigenmodes, which can cause fluctuations to transiently grow faster than expected from eigenmode analysis. When combined with energetically conservative nonlinear mode mixing, transient growth can lead to sustained turbulence even in the absence of eigenmode instability. Since linear operators ultimately provide the turbulent fluctuations with energy, it is useful to define a growth rate that takes into account non-modal effects, allowing for prediction of energy injection, transport levels, and possibly even turbulent onset in the subcritical regime. We define such a non-modal growth rate using a relatively simple model of the statistical effect that the nonlinearities have on cross-phases and amplitude ratios of the system state variables. In particular, we model the nonlinearities as delta-function-like, periodic forces that randomize the state variables once every eddy turnover time. Furthermore, we estimate the eddy turnover time to be the inverse of the least stable eigenmode frequency or growth rate, which allows for prediction without nonlinear numerical simulation. We test this procedure on the 2D and 3D Hasegawa-Wakatani model [A. Hasegawa and M. Wakatani, Phys. Rev. Lett. 50, 682 (1983)] and find that the non-modal growth rate is a good predictor of energy injection rates, especially in the strongly non-normal, fully developed turbulence regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electron– K -phonon interaction in twisted bilayer graphene

We develop an analytic theory to describe the interaction between electrons and K phonons and study its influence on superconductivity in the bare bands of twisted bilayer graphene (TBG). We find that, due to symmetry and the two-center approximation, only one optical K phonon (160meV) of graphene is responsible for the intervalley electron-phonon interaction. Here, this phonon has recently been found in angular-resolved photoemission spectroscopy to be responsible for replicas of the TBG flat bands. By projecting the interaction to the TBG flat bands, we perform the full symmetry analysis of the phonon-mediated attractive interaction and pairing channels in the Chern basis, and show that several channels are guaranteed to have gapless order parameters. From the linearized gap equations, we find that the highest T c pairing induced by this phonon is a singlet gapped s-wave inter-Chern-band order parameter, followed closely by a gapless nematic d-wave intra-Chern-band order parameter. We justify these results analytically, using the topological heavy-fermion mapping of TBG which has allowed us to obtain an analytic form of a phonon-mediated attractive interaction and to analytically solve the linearized and T = 0 gap equations. For the intra-Chern-band channel, the nematic state with nodes is shown to be stabilized in the chiral flat-band limit. While the flat-band Coulomb interaction can be screened sufficiently enough—around the Van Hove singularities—to allow for electron-phonon based superconductivity, it is unlikely that this effect can be maintained in the lower density of states excitation bands around the correlated insulator states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Kalman filter data assimilation: Targeting observations and parameter estimation

This paper studies the effect of targeted observations on state and parameter estimates determined with Kalman filter data assimilation (DA) techniques. We first provide an analytical result demonstrating that targeting observations within the Kalman filter for a linear model can significantly reduce state estimation error as opposed to fixed or randomly located observations. We next conduct observing system simulation experiments for a chaotic model of meteorological interest, where we demonstrate that the local ensemble transform Kalman filter (LETKF) with targeted observations based on largest ensemble variance is skillful in providing more accurate state estimates than the LETKF with randomly located observations. Additionally, we find that a hybrid ensemble Kalman filter parameter estimation method accurately updates model parameters within the targeted observation context to further improve state estimation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Overview of NASA's Integrated Design and Engineering Analysis (IDEA)Environment

Historically, the design of subsonic and supersonic aircraft has been divided into separate technical disciplines (such as propulsion, aerodynamics and structures) each of which performs their design and analysis in relative isolation from others. This is possible in most cases either because the amount of interdisciplinary coupling is minimal or because the interactions can be treated as linear. The design of hypersonic airbreathing vehicles, like NASA s X-43, is quite the opposite. Such systems are dominated by strong non-linear interactions between disciplines. The design of these systems demands that a multi-disciplinary approach be taken. Furthermore, increased analytical fidelity at the conceptual design phase is highly desirable as many of the non-linearities are not captured by lower fidelity tools. Only when these systems are designed from a true multi-disciplinary perspective can the real performance benefits be achieved and complete vehicle systems be fielded. Toward this end, the Vehicle Analysis Branch at NASA Langley Research Center has been developing the Integrated Design & Engineering Analysis (IDEA) Environment. IDEA is a collaborative environment for parametrically modeling conceptual and preliminary launch vehicle configurations using the Adaptive Modeling Language (AML) as the underlying framework. The environment integrates geometry, configuration, propulsion, aerodynamics, aerothermodynamics, trajectory, closure and structural analysis into a generative, parametric, unified computational model where data is shared seamlessly between the different disciplines. Plans are also in place to incorporate life cycle analysis tools into the environment which will estimate vehicle operability, reliability and cost. IDEA is currently being funded by NASA s Hypersonics Project, a part of the Fundamental Aeronautics Program within the Aeronautics Research Mission Directorate. The environment is currently focused around a two-stage-to-orbit configuration with a turbine based combined cycle (TBCC) first stage and reusable rocket second stage. This paper provides an overview of the development of the IDEA environment, a description of the current status and detail of future plans.

Robinson, Jeffrey S.↗

Resonant tunneling assisted propagation and amplification of plasmons in high electron mobility transistors

A rigorous theoretical and computational model is developed for the plasma-wave propagation in high electron mobility transistor structures with electron injection from a resonant tunneling diode at the gate. We discuss the conditions in which low-loss and sustainable plasmon modes can be supported in such structures. The developed analytical model is used to derive the dispersion relation for these plasmon-modes. A non-linear full-wave-hydrodynamic numerical solver is also developed using a finite difference time domain algorithm. The developed analytical solutions are validated via the numerical solution. We also verify previous observations that were based on a simplified transmission line model. It is shown that at high levels of negative differential conductance, plasmon amplification is indeed possible. The proposed rigorous models can enable accurate design and optimization of practical resonant tunnel diode-based plasma-wave devices for terahertz sources, mixers, and detectors, by allowing a precise representation of their coupling when integrated with other electromagnetic structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

A well-defined notion of chemical compound space (CCS) is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we give an introduction to an atomistic first principles perspective on CCS. First, CCS is discussed in terms of variational nuclear charges in the context of conceptual density functional and molecular grand-canonical ensemble theory. Thereafter, we revisit the notion of compound pairs, related to each other via “alchemical” interpolations involving fractional nuclear charges in the electronic Hamiltonian. We address Taylor expansions in CCS, property nonlinearity, improved predictions using reference compound pairs, and the ounce-of-gold prize challenge to linearize CCS. Finally, we turn to machine learning of analytical structure property relationships in CCS. Here, these relationships correspond to inferred, rather than derived through variational principle, solutions of the electronic Schrödinger equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magneto-optical conductivity of anisotropic two-dimensional Dirac–Weyl materials

In the presence of an external magnetic field, the optical response of two-dimensional materials, whose charge carriers behave as massless Dirac fermions with arbitrary anisotropic Fermi velocity, is investigated. Using Kubo formalism, we obtain the magneto-optical conductivity tensor for these materials, which allows to address the magneto-optical response of anisotropic Dirac fermions from the well known magneto-optical conductivity of isotropic Dirac fermions. As an application, we analyse the combined effects of strain-induced anisotropy and magnetic field on the transmittance, as well as on the Faraday rotation, of linearly polarized light after passing strained graphene. The reported analytical expressions can be a useful tool to predict the absorption and the Faraday angle of strained graphene under magnetic field. Finally, our study is extended to anisotropic two-dimensional materials with Dirac fermions of arbitrary pseudospin. - Highlights: • The magneto-optical response of anisotropic massless Dirac fermions is investigated. • The conductivity tensor is obtained from the Kubo formula. • We study effects of strain and magnetic field on the light absorption of graphene. • The Faraday rotation in strained graphene is analytically determined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Predicting battery capacity from impedance at varying temperature and state of charge using machine learning

Prediction of battery health from electrochemical impedance spectroscopy (EIS) data can enable rapid measurement of battery state in real-world applications without using additional sensors or time-consuming performance measurements. However, deconvoluting the effect of capacity, state of charge, and temperature on EIS response is complicated analytically. Here, various machine-learning models, such as linear, Gaussian process, random forest, and artificial neural network regression, are utilized to predict capacity from EIS using hundreds of capacity, direct current (DC) resistance, and EIS measurements recorded under varying conditions of health, temperature, and state of charge (SOC). Several feature extraction and selection methods from traditional electrochemical analysis and statistical modeling are explored using machine-learning pipelines. EIS data from just two frequencies can accurately predict capacity, and interrogation shows that the optimal set of frequencies is not usually intuitive. Best results are achieved with an ensemble model, which predicts battery capacity with a mean absolute error of 1.9% on data from unobserved cells.

25 ENERGY STORAGE↗

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗

Towards large-scale quantum optimization solvers with few qubits

Quantum computers hold the promise of more efficient combinatorial optimization solvers, which could be game-changing for a broad range of applications. However, a bottleneck for materializing such advantages is that, in order to challenge classical algorithms in practice, mainstream approaches require a number of qubits prohibitively large for near-term hardware. Here we introduce a variational solver for MaxCut problems over $m={{\mathcal{O}}}({n}^{k})$ binary variables using only n qubits, with tunable k > 1. The number of parameters and circuit depth display mild linear and sublinear scalings in m , respectively. Moreover, we analytically prove that the specific qubit-efficient encoding brings in a super-polynomial mitigation of barren plateaus as a built-in feature. Altogether, this leads to high quantum-solver performances. For instance, for m = 7000, numerical simulations produce solutions competitive in quality with state-of-the-art classical solvers. In turn, for m = 2000, experiments with n = 17 trapped-ion qubits feature MaxCut approximation ratios estimated to be beyond the hardness threshold 0.941. Our findings offer an interesting heuristics for quantum-inspired solvers as well as a promising route towards solving commercially-relevant problems on near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Paraxial Wentzel-Kramers-Brillouin method applied to the lower hybrid wave propagation

The paraxial Wentzel-Kramers-Brillouin (pWKB) approximation, also called beam tracing method, has been employed in order to study the propagation of lower hybrid waves in a tokamak plasma. Analogous to the well-know ray tracing method, this approach reduces Maxwell's equations to a set of ordinary differential equations, while, in addition, retains the effects of the finite beam cross-section, and, thus, the effects of diffraction. A new code, LHBEAM (lower hybrid BEAM tracing), is presented, which solves the pWKB equations in tokamak geometry for arbitrary launching conditions and for analytic and experimental plasma equilibria. In addition, LHBEAM includes linear electron Landau damping for the evaluation of the absorbed power density and the reconstruction of the wave electric field in both the physical and Fourier space. Illustrative LHBEAM calculations are presented along with a comparison with the ray tracing code GENRAY and the full wave solver TORIC-LH.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Low frequency azimuthal stability of the ionization region of the Hall thruster discharge. I. Local analysis

Results based on a local linear stability analysis of the Hall thruster discharge are presented. A one-dimensional azimuthal framework is used including three species: neutrals, singly charged ions, and electrons. A simplified linear model is developed with the aim of deriving analytical expressions to characterize the stability of the ionization region. The results from the local analysis presented here indicate the existence of an instability that gives rise to an azimuthal oscillation in the +E × B direction with a long wavelength. According to the model, the instability seems to appear only in regions where the ionization and the electric field make it possible to have positive gradients of plasma density and ion velocity at the same time. A more complex model is also solved numerically to validate the analytical results. Additionally, parametric variations are carried out with respect to the main parameters of the model to identify the trends of the instability. As the temperature increases and the neutral-to-plasma density ratio decreases, the growth rate of the instability decreases down to a limit where azimuthal perturbations are no longer unstable.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗