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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18

Computational procedure for three-dimensional boundary layers on aircraft and aerospace vehicles

An implicit numerical procedure is developed to solve the full three-dimensional laminar, boundary layer equations over realistic aircraft and spacecraft configurations. This procedure utilizes splined functions in the direction normal to the surface and finite differences in the cross flow direction. Calculation of off-pitch plane attachment and detachment lines can be calculated. The solution procedure permits the incorporation of a wide variety of turbulent models and boundary conditions including; entropy layer procedures, specified surface temperatures or heat flux distributions, surface catalysis, mass addition, and the coupling to both three-dimensional inviscid codes and surface ablation codes. In addition, reasonable computing times are obtained.

Kendall, R. M.↗

Numerical Studies of Boundary-Layer Receptivity

Direct numerical simulations (DNS) of the acoustic receptivity process on a semi-infinite flat plate with a modified-super-elliptic (MSE) leading edge are performed. The incompressible Navier-Stokes equations are solved in stream-function/vorticity form in a general curvilinear coordinate system. The steady basic-state solution is found by solving the governing equations using an alternating direction implicit (ADI) procedure which takes advantage of the parallelism present in line-splitting techniques. Time-harmonic oscillations of the farfield velocity are applied as unsteady boundary conditions to the unsteady disturbance equations. An efficient time-harmonic scheme is used to produce the disturbance solutions. Buffer-zone techniques have been applied to eliminate wave reflection from the outflow boundary. The spatial evolution of Tollmien-Schlichting (T-S) waves is analyzed and compared with experiment and theory. The effects of nose-radius, frequency, Reynolds number, angle of attack, and amplitude of the acoustic wave are investigated. This work is being performed in conjunction with the experiments at the Arizona State University Unsteady Wind Tunnel under the direction of Professor William Saric. The simulations are of the same configuration and parameters used in the wind-tunnel experiments.

Reed, Helen L.↗

A Survey of Collective Intelligence

This chapter presents the science of "COllective INtelligence" (COIN). A COIN is a large multi-agent systems where: i) the agents each run reinforcement learning (RL) algorithms; ii) there is little to no centralized communication or control; iii) there is a provided world utility function that, rates the possible histories of tile full system. Tile conventional approach to designing large distributed systems to optimize a world utility does not use agents running RL algorithms. Rather that approach begins with explicit modeling of the overall system's dynamics, followed by detailed hand-tuning of the interactions between the components to ensure that they "cooperate" as far as the world utility is concerned. This approach is labor-intensive, often results in highly non-robust systems, and usually results in design techniques that, have limited applicability. In contrast, with COINs we wish to solve the system design problems implicitly, via the 'adaptive' character of the RL algorithms of each of the agents. This COIN approach introduces an entirely new, profound design problem: Assuming the RL algorithms are able to achieve high rewards, what reward functions for the individual agents will, when pursued by those agents, result in high world utility? In other words, what reward functions will best ensure that we do not have phenomena like the tragedy of the commons, or Braess's paradox? Although still very young, the science of COINs has already resulted in successes in artificial domains, in particular in packet-routing, the leader-follower problem, and in variants of Arthur's "El Farol bar problem". It is expected that as it matures not only will COIN science expand greatly the range of tasks addressable by human engineers, but it will also provide much insight into already established scientific fields, such as economics, game theory, or population biology.

Wolpert, David H.↗

Global models: Robot sensing, control, and sensory-motor skills

Robotics research has begun to address the modeling and implementation of a wide variety of unstructured tasks. Examples include automated navigation, platform servicing, custom fabrication and repair, deployment and recovery, and science exploration. Such tasks are poorly described at onset; the workspace layout is partially unfamiliar, and the task control sequence is only qualitatively characterized. The robot must model the workspace, plan detailed physical actions from qualitative goals, and adapt its instantaneous control regimes to unpredicted events. Developing robust representations and computational approaches for these sensing, planning, and control functions is a major challenge. The underlying domain constraints are very general, and seem to offer little guidance for well-bounded approximation of object shape and motion, manipulation postures and trajectories, and the like. This generalized modeling problem is discussed, with an emphasis on the role of sensing. It is also discussed that unstructured tasks often have, in fact, a high degree of underlying physical symmetry, and such implicit knowledge should be drawn on to model task performance strategies in a methodological fashion. A group-theoretic decomposition of the workspace organization, task goals, and their admissible interactions are proposed. This group-mechanical approach to task representation helps to clarify the functional interplay of perception and control, in essence, describing what perception is specifically for, versus how it is generically modeled. One also gains insight how perception might logically evolve in response to needs of more complex motor skills. It is discussed why, of the many solutions that are often mathematically admissible to a given sensory motor-coordination problem, one may be preferred over others.

Schenker, Paul S.↗

A rank-exploiting infinite Arnoldi algorithm for nonlinear eigenvalue problems

We consider the nonlinear eigenvalue problem M ( λ ) x = 0, where M ( λ ) is a large parameter-dependent matrix. In several applications, M ( λ ) has a structure where the higher-order terms of its Taylor expansion have a particular low-rank structure. We propose a new Arnoldi-based algorithm that can exploit this structure. More precisely, the proposed algorithm is equivalent to Arnoldi's method applied to an operator whose reciprocal eigenvalues are solutions to the nonlinear eigenvalue problem. The iterates in the algorithm are functions represented in a particular structured vector-valued polynomial basis similar to the construction in the infinite Arnoldi method [Jarlebring, Michiels, and Meerbergen, Numer. Math., 122 (2012), pp. 169–195]. In this paper, the low-rank structure is exploited by applying an additional operator and by using a more compact representation of the functions. This reduces the computational cost associated with orthogonalization, as well as the required memory resources. The structure exploitation also provides a natural way in carrying out implicit restarting and locking without the need to impose structure in every restart. In conclusion, the efficiency and properties of the algorithm are illustrated with two large-scale problems.

97 MATHEMATICS AND COMPUTING↗

The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes. New Insights on The Catalytic Mechanism of CO Oxidation on Au/TiO 2 from Ab Initio Molecular Dynamics

To probe metal particle/reducible oxide interactions Density Functional Theory based Ab Initio Molecular Dynamics studies were performed on a prototypical metal cluster (Au 2 0) supported on reducible oxides (rutile TiO 2 (110)) to implicitly account for finite temperature effects and the role of excess surface charge in the metal oxide. It was found that the charge state of the Au particle is negative in a reducing chemical environment whereas in the presence of oxidizing species co-adsorbed to the oxide surface the cluster obtained a net positive charge. In the context of the well known CO oxidation reaction, charge transfer facilitates the plasticization of Au 2 0 which allows for a strong adsorbate induced surface reconstruction upon addition of CO leading to the formation of mobile Au-CO species on the surface. The charging/discharging of the cluster during the catalytic cycle of CO oxidation enhances and controls the amount of O 2 adsorbed at oxide surface/cluster interface and strongly influences the energetics of all redox steps in catalytic conversions. A detailed comparison of the current findings with previous studies is presented and generalities about the role of surface-adsorbate charge transfer for metal cluster/reducible oxide interactions are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Level set methods for detonation shock dynamics using high-order finite elements

Level set methods are a popular approach to modeling evolving interfaces. We present a level set ad- vection solver in two and three dimensions using the discontinuous Galerkin method with high-order nite elements. During evolution, the level set function is reinitialized to a signed distance function to maintain ac- curacy. Our approach leads to stable front propagation and convergence on high-order, curved, unstructured meshes. The ability of the solver to implicitly track moving fronts lends itself to a number of applications; in particular, we highlight applications to high-explosive (HE) burn and detonation shock dynamics (DSD). We provide results for two- and three-dimensional benchmark problems as well as applications to DSD.

finite element methods↗

Implicit computations of unsteady transonic flow governed by the full-potential equation in conservation form

An alternating-direction implicit algorithm is presented for solving the conservative, full-potential equation for unsteady, transonic flow. A new development is the time-linearization of the density function. This linearization reduces the solution process from one of solving a system of two equations at each mesh point to one of solving a single equation. Two sample cases are computed. First, a one-dimensional traveling shock wave is computed and compared with the analytic solution. Second, a two-dimensional case is computed of a flow field that results from a thickening and subsequently thinning airfoil. The resulting flow field, which includes a traveling shock wave, is compared to the flow field obtained from the low-frequency, small-disturbance, transonic equation.

Goorjian, P. M.↗

Assessment of an Unstructured-Grid Method for Predicting 3-D Turbulent Viscous Flows

A method Is presented for solving turbulent flow problems on three-dimensional unstructured grids. Spatial discretization Is accomplished by a cell-centered finite-volume formulation using an accurate lin- ear reconstruction scheme and upwind flux differencing. Time is advanced by an implicit backward- Euler time-stepping scheme. Flow turbulence effects are modeled by the Spalart-Allmaras one-equation model, which is coupled with a wall function to reduce the number of cells in the sublayer region of the boundary layer. A systematic assessment of the method is presented to devise guidelines for more strategic application of the technology to complex problems. The assessment includes the accuracy In predictions of skin-friction coefficient, law-of-the-wall behavior, and surface pressure for a flat-plate turbulent boundary layer, and for the ONERA M6 wing under a high Reynolds number, transonic, separated flow condition.

Frink, Neal T.↗

Uncertainty-aware Continuous Implicit Neural Representations for Remote Sensing Object Counting

Many existing object counting methods rely on density map estimation (DME) of the discrete grid representation by decoding extracted image semantic features from designed convolutional neural networks (CNNs). Relying on discrete density maps not only leads to information loss dependent on the original image resolution, but also has a scalability issue when analyzing high-resolution images with cubically increasing memory complexity. Furthermore, none of the existing methods can offer reliable uncertainty quantification (UQ) for the derived count estimates. To overcome these limitations, we design UNcertainty-aware, hypernetwork-based Implicit neural representations for Counting (UNIC) to assign probabilities and the corresponding counting confidence over continuous spatial coordinates. We derive a sampling-based Bayesian counting loss function and develop the corresponding model training algorithm. UNIC outperforms existing methods on the Remote Sensing Object Counting (RSOC) dataset with reliable UQ and improved interpretability of the derived count estimates. Our code is available at https://github.com/SiyuanXu-tamu/UNIC.

97 MATHEMATICS AND COMPUTING↗

A multi-dimensional Vlasov-Fokker-Planck code for arbitrarily anisotropic high-energy-density plasmas

To study the kinetic physics of High-Energy-Density Laboratory Plasmas, we have developed the parallel relativistic 2D3P Vlasov-Fokker-Planck code Oshun. The numerical scheme uses a Cartesian mesh in configuration-space and incorporates a spherical harmonic expansion of the electron distribution function in momentum-space. The expansion is truncated such that the necessary angular resolution of the distribution function is retained for a given problem. Finite collisionality causes rapid decay of the high-order harmonics, thereby providing a natural truncation mechanism for the expansion. The code has both fully explicit and implicit field-solvers and employs a linearized Fokker-Planck collision operator. Oshun has been benchmarked against well-known problems, in the highly kinetic limit to model collisionless relativistic instabilities, and in the hydrodynamic limit to recover transport coefficients. The performance of the code, its applicability, and its limitations are discussed in the context of simple problems with relevance to inertial fusion energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A finite element/Fourier treatment of the Fokker-Planck equation

A method is proposed for a finite element/Fourier solution of the Fokker-Planck (FP) equation describing Coulomb collisions between particles in a fully ionized, spatially homogeneous plasma. A linearized FP equation is obtained by assuming collisions between test particles and a static background are more important than between the test particles themselves. A full 3D velocity space dependence is maintained using cylindrical coordinates (v{sub Double-Vertical-Line },v{sub Up-Tack },{gamma}). When a magnetic field exists, v{sub Double-Vertical-Line} is aligned with it and {gamma} corresponds to gyroangle. Distribution functions are approximated by a Fourier representation in the azimuthal angle, {gamma}, and by a 2D finite element representation in the parallel and perpendicular directions. The FP equation can be solved in a fully implicit manner allowing large, stable timesteps and simulations that arrive quickly at equilibrium solutions. The results of several test problems are discussed including a calculation of the resistivity of a Lorentz plasma, the heating and cooling of a test particle distribution, the slowing down of a beam of test particles and the acquisition of a perpendicular flow for a non-flowing Maxwellian test distribution. Robust convergence upon refinement of the finite element/Fourier representation is highlighted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Advanced Finite-Volume Numerics and Source Term Assumptions for Kernel and G-Equation Modelling of Propane/Air Flames

Here G-Equation models represent propagating flame fronts with an implicit two-dimensional surface representation (level-set). Level-set methods are fast, as transport source terms for the implicit surface can be solved with finite-volume operators on the finite-volume domain, without having to build the actual surface. However, they include approximations whose practical effects are not properly understood. In this study, we improved the numerics of the FRESCO CFD code’s G-Equation solver and developed a new method to simulate kernel growth using signed distance functions and the analytical sphere-mesh overlap. We analyzed their role for simulating propane/air flames, using three well-established constant-volume configurations: a one-dimensional, freely propagating laminar flame; a disc-shaped, constant-volume swirl combustor; and torch-jet flame development through an orifice from a two-chamber device. We tested the explicit (sub-cycled) vs. implicit formulation for the standard transport operators (advection, diffusion, compressibility). In addition to the accurate flame swept-volume method for chemistry and species source term, we developed a more accurate estimator for the burnt/unburnt split cell composition. Then, we developed a signed-distance-function (SDF) based method which provides a more stable reinitialization of the level-set field at every time-step. We found that simplifying assumptions common to several G-Equation implementations, for straightforward terms such as compressibility and advection, lead to large errors in predicting the propagation of even laminar flames, with deviations up to ~300% in simulated vs. formulated flame speed. Conversely, the enhanced numerics enabled through the SDF field reinitialization and improved chemistry source term improve simulation stability and smooth flame propagation even with significantly larger solver time-steps.

42 ENGINEERING↗

Making the Implicit Explicit: Towards an Assurance Case for DO-178C

For about two decades, compliance with Software Considerations in Airborne Systems and Equipment Certification (DO-178B) has been the primary means for receiving regulatory approval for using software on commercial airplanes. A new edition of the standard, DO-178C, was published in December 2011, and regulatory bodies have started the process towards recognizing this edition. The stated purpose of DO-178C remains unchanged from its predecessor: providing guidance “for the production of software for airborne systems and equipment that performs its intended function with a level of confidence in safety that complies with airworthiness requirements.” Within the text of the guidance, little or no rationale is given for how a particular objective or collection of objectives contributes to achieving this purpose. Thus the assurance case for the document is implicit. This paper discusses a current effort to make the implicit explicit. In particular, the paper describes the current status of the research seeking to identify the specific arguments contained in, or implied by, the DO-178C guidance that implicitly justify the assumption that the document meets its stated purpose.

Holloway, C. Michael↗

(U) A Theoretical Study of Asay Foil Trajectories (V.02)

We consider the trajectory of a generic Asay foil ejecta momentum diagnostic sensor, for scenarios where ejecta are produced at a planar surface and fly ballistically through a perfect vacuum to the sensor. To do so, we build upon a previously established mathematical formalism derived for the analytic study of stationary sensors (i.e., piezopins). First, we derive the momentum conservation equation for the problem, in a form amenable to accelerating sensors, in terms of a generic ejecta source areal mass function (“source model”). This defines an integro-differential equation (IDE) for the foil trajectory. When ejecta production is instantaneous - as is generally assumed in momentum diagnostic data analyses - the IDE leads to an implicit and easily calculable closed-form solution for the foil trajectory in a perfect system, as long as the ejecta particle velocity distribution is twice-integrable. General properties of the instant-production trajectory solution indicate the existence of a boundary condition the particle velocity distribution must satisfy in order for the analytically predicted foil trajectories to be compatible with certain features commonly observed in foil data. This boundary condition is identical to one derived previously from a consideration of piezopin data. Armed with the analytic solution for instant production, we also consider various techniques used to extract time-dependent cumulative ejecta masses from foil trajectories, and derive an expression for the error imposed by using an approximated equation of motion. This analytic trajectory solution furthermore makes it possible to examine the common practice of presenting inferred cumulative ejecta masses as a function of a normalized implied velocity; we derive conditions under which this methodology is and is not meaningful. We also propose a strategy for extending the instant-production trajectory solution to time-dependent source functions.

42 ENGINEERING↗

Data-Driven Recommendation of Optimal Tuning Scheme for Range-Separated Hybrid Functionals in Solution-Phase UV/Vis Absorption Energy Prediction

Time-dependent density functional theory (TDDFT) combined with range-separated hybrid (RSH) functionals and a tuned range-separation parameter γ offers a computationally economical approach for high-throughput excited- state property predictions. The γ-tuning procedure in the gas phase is well established. However, no agreement on the best γ- tuning procedure has been made when considering the solvent effect with implicit solvent models like the polarizable continuum model (PCM). To answer that question, this study created a diverse dataset with 937 molecules with experimental solutionphase UV/vis absorption spectra. Three γ-tuning methods, the gasphase γ-tuning (GPγT), the partial vertical γ-tuning (PVγT), and the strict vertical γ-tuning (SVγT), were evaluated for the ωPBEh functional over the entire dataset. Additional benchmarks are done for the optimally tuned screened range-separated hybrid combined with the PCM approach (SRSH-PCM) and the solvation-mediated tuning procedure (sol-med-OT). Our findings revealed that the optimal γ-values obtained by the PVγT and the SVγT are significantly smaller than the GPγT. This trend holds consistently across all molecules in our dataset, and we explained the origin of this phenomenon. TDDFT calculations with PVγTand SVγT-tuned γ-values and default global Fock exchange fraction achieve superior performance compared to those using GPγTtuned or default γ and slightly outperform SRSH-PCM and sol-med-OT with similar or lesser computational cost. Furthermore, we found that the smaller γ-values from SVγT captured the expected 1/(εR) asymptotic behavior in the solution phase, resulting in accurate prediction of solution-phase CT excitations, consistent with the screened asymptote behavior encoded in SRSH-PCM. These results show that SVγT is the best scheme for high-throughput UV/vis absorption spectrum calculations using the ωPBEh functional from a data-driven perspective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiscale model predictive control of battery systems for frequency regulation markets using physics-based models

In this work, we propose a multiscale model predictive control (MPC) framework for stationary battery systems that exploits high-fidelity models to trade-off short-term economic incentives provided by energy and frequency regulation (FR) markets and long-term degradation effects. We find that the MPC framework can drastically reduce long-term degradation while properly responding to FR and energy market signals (compared to MPC formulations that use low-fidelity models). Our results also provide evidence that sophisticated battery models can be embedded within closed-loop MPC simulations by using modern nonlinear programming solvers (we provide an efficient and easy-to-use implementation in Julia). We use insights obtained with our simulations to design a low-complexity MPC formulation that matches the behavior obtained with high-fidelity models. This is done by designing a suitable terminal penalty term that implicitly captures long-term degradation. The results suggest that complex degradation behavior can be accounted for in low-complexity MPC formulations by properly designing the cost function. We believe that our proof-of-concept results can be of industrial relevance, as battery vendors are seeking to participate in fast-changing electricity markets while maintaining asset integrity.

42 ENGINEERING↗

Semantic embedding for quantum algorithms

The study of classical algorithms is supported by an immense understructure, founded in logic, type, and category theory, that allows an algorithmist to reason about the sequential manipulation of data irrespective of a computation’s realizing dynamics. As quantum computing matures, a similar need has developed for an assurance of the correctness of high-level quantum algorithmic reasoning. Parallel to this need, many quantum algorithms have been unified and improved using quantum signal processing (QSP) and quantum singular value transformation (QSVT), which characterize the ability, by alternating circuit ansätze, to transform the singular values of sub-blocks of unitary matrices by polynomial functions. However, while the algebraic manipulation of polynomials is simple (e.g., compositions and products), the QSP/QSVT circuits realizing analogous manipulations of their embedded polynomials are non-obvious. This work constructs and characterizes the runtime and expressivity of QSP/QSVT protocols where circuit manipulation maps naturally to the algebraic manipulation of functional transforms (termed semantic embedding). In this way, QSP/QSVT can be treated and combined modularly, purely in terms of the functional transforms they embed, with key guarantees on the computability and modularity of the realizing circuits. We also identify existing quantum algorithms whose use of semantic embedding is implicit, spanning from distributed search to proofs of soundness in quantum cryptography. The methods used, based in category theory, establish a theory of semantically embeddable quantum algorithms, and provide a new role for QSP/QSVT in reducing sophisticated algorithmic problems to simpler algebraic ones.

Physics↗