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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 127 records · Page 7

Highly Scalable Matching Pursuit Signal Decomposition Algorithm

Matching Pursuit Decomposition (MPD) is a powerful iterative algorithm for signal decomposition and feature extraction. MPD decomposes any signal into linear combinations of its dictionary elements or atoms . A best fit atom from an arbitrarily defined dictionary is determined through cross-correlation. The selected atom is subtracted from the signal and this procedure is repeated on the residual in the subsequent iterations until a stopping criterion is met. The reconstructed signal reveals the waveform structure of the original signal. However, a sufficiently large dictionary is required for an accurate reconstruction; this in return increases the computational burden of the algorithm, thus limiting its applicability and level of adoption. The purpose of this research is to improve the scalability and performance of the classical MPD algorithm. Correlation thresholds were defined to prune insignificant atoms from the dictionary. The Coarse-Fine Grids and Multiple Atom Extraction techniques were proposed to decrease the computational burden of the algorithm. The Coarse-Fine Grids method enabled the approximation and refinement of the parameters for the best fit atom. The ability to extract multiple atoms within a single iteration enhanced the effectiveness and efficiency of each iteration. These improvements were implemented to produce an improved Matching Pursuit Decomposition algorithm entitled MPD++. Disparate signal decomposition applications may require a particular emphasis of accuracy or computational efficiency. The prominence of the key signal features required for the proper signal classification dictates the level of accuracy necessary in the decomposition. The MPD++ algorithm may be easily adapted to accommodate the imposed requirements. Certain feature extraction applications may require rapid signal decomposition. The full potential of MPD++ may be utilized to produce incredible performance gains while extracting only slightly less energy than the standard algorithm. When the utmost accuracy must be achieved, the modified algorithm extracts atoms more conservatively but still exhibits computational gains over classical MPD. The MPD++ algorithm was demonstrated using an over-complete dictionary on real life data. Computational times were reduced by factors of 1.9 and 44 for the emphases of accuracy and performance, respectively. The modified algorithm extracted similar amounts of energy compared to classical MPD. The degree of the improvement in computational time depends on the complexity of the data, the initialization parameters, and the breadth of the dictionary. The results of the research confirm that the three modifications successfully improved the scalability and computational efficiency of the MPD algorithm. Correlation Thresholding decreased the time complexity by reducing the dictionary size. Multiple Atom Extraction also reduced the time complexity by decreasing the number of iterations required for a stopping criterion to be reached. The Course-Fine Grids technique enabled complicated atoms with numerous variable parameters to be effectively represented in the dictionary. Due to the nature of the three proposed modifications, they are capable of being stacked and have cumulative effects on the reduction of the time complexity.

Christensen, Daniel↗

Turbulence modeling and experiments

The best way of verifying turbulence is to do a direct comparison between the various terms and their models. The success of this approach depends upon the availability of the data for the exact correlations (both experimental and DNS). The other approach involves numerically solving the differential equations and then comparing the results with the data. The results of such a computation will depend upon the accuracy of all the modeled terms and constants. Because of this it is sometimes difficult to find the cause of a poor performance by a model. However, such a calculation is still meaningful in other ways as it shows how a complete Reynolds stress model performs. Thirteen homogeneous flows are numerically computed using the second order closure models. We concentrate only on those models which use a linear (or quasi-linear) model for the rapid term. This, therefore, includes the Launder, Reece and Rodi (LRR) model; the isotropization of production (IP) model; and the Speziale, Sarkar, and Gatski (SSG) model. Which of the three models performs better is examined along with what are their weaknesses, if any. The other work reported deal with the experimental balances of the second moment equations for a buoyant plume. Despite the tremendous amount of activity toward the second order closure modeling of turbulence, very little experimental information is available about the budgets of the second moment equations. Part of the problem stems from our inability to measure the pressure correlations. However, if everything else appearing in these equations is known from the experiment, pressure correlations can be obtained as the closing terms. This is the closest we can come to in obtaining these terms from experiment, and despite the measurement errors which might be present in such balances, the resulting information will be extremely useful for the turbulence modelers. The purpose of this part of the work was to provide such balances of the Reynolds stress and heat flux equations for the buoyant plume.

Shabbir, Aamir↗

Understanding the Scalability of Bayesian Network Inference Using Clique Tree Growth Curves

One of the main approaches to performing computation in Bayesian networks (BNs) is clique tree clustering and propagation. The clique tree approach consists of propagation in a clique tree compiled from a Bayesian network, and while it was introduced in the 1980s, there is still a lack of understanding of how clique tree computation time depends on variations in BN size and structure. In this article, we improve this understanding by developing an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN s non-root nodes to the number of root nodes, and (ii) the expected number of moral edges in their moral graphs. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for the total size of each set. For the special case of bipartite BNs, there are two sets and two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, where random bipartite BNs generated using the BPART algorithm are studied, we systematically increase the out-degree of the root nodes in bipartite Bayesian networks, by increasing the number of leaf nodes. Surprisingly, root clique growth is well-approximated by Gompertz growth curves, an S-shaped family of curves that has previously been used to describe growth processes in biology, medicine, and neuroscience. We believe that this research improves the understanding of the scaling behavior of clique tree clustering for a certain class of Bayesian networks; presents an aid for trade-off studies of clique tree clustering using growth curves; and ultimately provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms.

Mengshoel, Ole J.↗

Drag characteristics of unsteady, perturbed boundary layer flows

A series of time-dependent numerical computations have been performed for the flow of an unsteady boundary layer over an embedded cavity, which is aligned normal to the flow direction. The unsteady flow is the result of the imposition of a Stuart vortex, at the inflow boundary of the computational domain, onto an otherwise unperturbed two-dimensional laminar boundary layer flow. This produces a strongly vortical, but spatially monochromatic, motion at inflow which is allowed to evolve downstream through the time-dependent numerical solution of appropriate conservation equations. As the imposed vortex evolves over the solid boundary, a weaker induced vortical motion is produced and together these perturbing motions interact with the fluid motion in the embedded cavity. An analysis of the pertinent dynamic variables as well as the time-dependent drag characteristics for this type of non-planar geometry is performed; with particular emphasis on the relative contribution of both pressure drag and frictional drag at various times in the evolution process.

Gatski, T. B.↗

Determination of Cell Doubling Times from the Return-on-Investment Time of Photosynthetic Vesicles Based on Atomic Detail Structural Models

Cell doubling times of the purple bacterium Rhodobacter sphaeroides during photosynthetic growth are determined experimentally and computationally as a function of illumination. For this purpose, energy conversion processes in an intracytoplasmic membrane vesicle, the chromatophore, are described based on an atomic detail structural model. The cell doubling time and its illumination dependence are computed in terms of the return-on-investment (ROI) time of the chromatophore, determined computationally from the ATP production rate, and the mass ratio of chromatophores in the cell, determined experimentally from whole cell absorbance spectra. The ROI time is defined as the time it takes to produce enough ATP to pay for the construction of another chromatophore. The ROI time of the low light-growth chromatophore is 4.5–2.6 h for a typical illumination range of 10–100 μmol photons m –2 s –1 , respectively, with corresponding cell doubling times of 8.2–3.9 h. Finally, when energy expenditure is considered as a currency, the benefit-to-cost ratio computed for the chromatophore as an energy harvesting device is 2–8 times greater than for photovoltaic and fossil fuel-based energy solutions and the corresponding ROI times are approximately 3–4 orders of magnitude shorter for the chromatophore than for synthetic systems.

09 BIOMASS FUELS↗

IR-safe and UV-safe integrands in the EFTofLSS with exact time dependence

Because large-scale structure surveys may very well be the next leading sources of cosmological information, it is important to have a precise understanding of the cosmological observables; for this reason, the Effective Field Theory of Large-Scale Structure (EFTofLSS) was developed. So far, most results in the EFTofLSS have used the so-called Einstein-de Sitter approximation, an approximation of the time dependence which is known to be accurate to better than one percent. However, in order to reach even higher accuracy, the full time dependence must be used. The computation with exact time dependence is sensitive to both infrared (IR) and ultraviolet (UV) effects in the loop integrands, and while these effects must cancel because of diffeomorphism invariance, they make numerical computation much less efficient. We provide a formulation of the one-loop, equal-time exact-time-dependence power spectrum of density perturbations which is manifestly free of these spurious IR and UV divergences at the level of the integrand. We extend our results to the total matter mode with clustering quintessence, show that IR and UV divergences cancel, and provide the associated IR- and UV-safe integrand. This also establishes that the consistency conditions are satisfied in this system. In conclusion, we then use our one-loop result to do an improved precision comparison of the two-loop dark-matter power spectrum with the Dark Sky N-body simulation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Revealing the Galaxy–Halo Connection through Machine Learning

Abstract Understanding the connections between galaxy stellar mass, star formation rate, and dark matter halo mass represents a key goal of the theory of galaxy formation. Cosmological simulations that include hydrodynamics, physical treatments of star formation, feedback from supernovae, and the radiative transfer of ionizing photons can capture the processes relevant for establishing these connections. The complexity of these physics can prove difficult to disentangle and obfuscate how mass-dependent trends in the galaxy population originate. Here, we train a machine-learning method called Explainable Boosting Machines (EBMs) to infer how the stellar mass and star formation rate of nearly 6 million galaxies simulated by the Cosmic Reionization on Computers project depend on the physical properties of halo mass, the peak circular velocity of the galaxy during its formation history v peak , cosmic environment, and redshift. The resulting EBM models reveal the relative importance of these properties in setting galaxy stellar mass and star formation rate, with v peak providing the most dominant contribution. Environmental properties provide substantial improvements for modeling the stellar mass and star formation rate in only ≲10% of the simulated galaxies. We also provide alternative formulations of EBM models that enable low-resolution simulations, which cannot track the interior structure of dark matter halos, to predict the stellar mass and star formation rate of galaxies computed by high-resolution simulations with detailed baryonic physics.

79 ASTRONOMY AND ASTROPHYSICS↗

Methods and principles for determining task dependent interface content

Computer generated information displays provide a promising technology for offsetting the increasing complexity of the National Airspace System. To realize this promise, however, we must extend and adapt the domain-dependent knowledge that informally guides the design of traditional dedicated displays. In our view, the successful exploitation of computer generated displays revolves around the idea of information management, that is, the identification, organization, and presentation of relevant and timely information in a complex task environment. The program of research that is described leads to methods and principles for information management in the domain of commercial aviation. The multi-year objective of the proposed program of research is to develop methods and principles for determining task dependent interface content.

Shalin, Valerie L.↗

Experiences with Probabilistic Analysis Applied to Controlled Systems

This paper presents a semi-analytic method for computing frequency dependent means, variances, and failure probabilities for arbitrarily large-order closed-loop dynamical systems possessing a single uncertain parameter or with multiple highly correlated uncertain parameters. The approach will be shown to not suffer from the same computational challenges associated with computing failure probabilities using conventional FORM/SORM techniques. The approach is demonstrated by computing the probabilistic frequency domain performance of an optimal feed-forward disturbance rejection scheme.

Kenny, Sean P.↗

Influence of shape resonances on the angular dependence of molecular photoionization delays

Characterizing time delays in molecular photoionization as a function of the ejected electron emission direction relative to the orientation of the molecule and the light polarization axis provides unprecedented insights into the attosecond dynamics induced by extreme ultraviolet or X-ray one-photon absorption, including the role of electronic correlation and continuum resonant states. Here, we report completely resolved experimental and computational angular dependence of single-photon ionization delays in NO molecules across a shape resonance, relying on synchrotron radiation and time-independent ab initio calculations. The angle-dependent time delay variations of few hundreds of attoseconds, resulting from the interference of the resonant and non-resonant contributions to the dynamics of the ejected electron, are well described using a multichannel Fano model where the time delay of the resonant component is angle-independent. Comparing these results with the same resonance computed in e-NO + scattering highlights the connection of photoionization delays with Wigner scattering time delays.

74 ATOMIC AND MOLECULAR PHYSICS↗

Bayesian Research at the NASA Ames Research Center,Computational Sciences Division

NASA Ames Research Center is one of NASA s oldest centers, having started out as part of the National Advisory Committee on Aeronautics, (NACA). The site, about 40 miles south of San Francisco, still houses many wind tunnels and other aviation related departments. In recent years, with the growing realization that space exploration is heavily dependent on computing and data analysis, its focus has turned more towards Information Technology. The Computational Sciences Division has expanded rapidly as a result. In this article, I will give a brief overview of some of the past and present projects with a Bayesian content. Much more than is described here goes on with the Division. The web pages at http://ic.arc. nasa.gov give more information on these, and the other Division projects.

Morris, Robin D.↗

Optimal Control within the Context of Multidisciplinary Design, Analysis, and Optimization

Multidisciplinary design, analysis and optimization involves modeling the interactions of complex systems across a variety of disciplines. The optimization of such systems can be a computationally expensive exercise with multiple levels of nested nonlinear solvers running under an optimizer.The application of optimal control in project development often involves performing trajectory optimization for fixed vehicle designs or parametric sweeps across some key vehicle properties.This information is then relayed to the subsystem design teams who update their designs and relay some bulk characteristics back to the trajectory optimization procedure.This iteration is then repeated until the design closes.However, with increasing interest in more tightly coupled systems, such as electric and hybrid-electric aircraft propulsion and boundary layer ingestion, this process is prone to ignore subtle coupling between vehicle subsystem designs and vehicle operation on a given mission.Integrating trajectory optimization into a tightly coupled multidisciplinary design procedure can be computationally prohibitive, depending on the complexity of the subsystem analyses and the optimal control technique applied.To address these issues a new optimal control software tool, Dymos, has been developed.Dymos is built upon NASA's OpenMDAO software and can leverage its capabilities to efficiently compute gradients for the optimization and optimize complex models in parallel on distributed memory systems.This report provides some explanation into the numerical methods employed in Dymos and provides several use cases that demonstrate its performance on traditional optimal control problems and improvements ino techniques have been used extensively in recent decades to solve a variety of optimal control problems, typically in the form of aerospace vehicle trajectory optimization.

pseudospectral↗

Computer simulation of initial events in the biochemical mechanisms of DNA damage

Understanding the systematic and quantitative correlation between the physical events of energy deposition by ionizing radiation and the ensuing chemical and biochemical processes leading to DNA damage is one of the goals in radiation research. Significant progress has been made toward achieving the stated goal by using theoretical modeling techniques. These techniques are strongly dependent on computer simulation procedures. A review of such techniques with details of various stages of simulation development, including a comparison with available experimental data, is presented in this article.

Non-NASA Center↗

A review of thermo-hydro-mechanical modeling of coupled processes in fractured rock: From continuum to discontinuum perspective

Coupled thermo-hydro-mechanical (THM) processes in fractured rock are playing a crucial role in geoscience and geoengineering applications. Diverse and conceptually distinct approaches have emerged over the past decades in both continuum and discontinuum perspectives leading to significant progress in their comprehending and modeling. This review paper offers an integrated perspective on existing modeling methodologies providing guidance for model selection based on the initial and boundary conditions. By comparing various models, one can better assess the uncertainties in predictions, particularly those related to the conceptual models. The review explores how these methodologies have significantly enhanced the fundamental understanding of how fractures respond to fluid injection and production, and improved predictive capabilities pertaining to coupled processes within fractured systems. It emphasizes the importance of utilizing advanced computational technologies and thoroughly considering fundamental theories and principles established through past experimental evidence and practical experience. The selection and calibration of model parameters should be based on typical ranges and applied to the specific conditions of applications. The challenges arising from inherent heterogeneity and uncertainties, nonlinear THM coupled processes, scale dependence, and computational limitations in representing field scale fractures are discussed. Realizing potential advances on computational capacity calls for methodical conceptualization, mathematical modeling, selection of numerical solution strategies, implementation, and calibration to foster simulation outcomes that intricately reflect the nuanced complexities of geological phenomena. Future research efforts should focus on innovative approaches to tackle the hurdles and advance the state-of-the-art in this critical field of study.

Coupling scheme↗

Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms. These constraints arise due to expensive self-consistent ground-state electronic structure calculations that can often scale cubically with the number of atoms. Linearly scaling methods depend on computing the density matrix P from the Hamiltonian matrix H by exploiting the sparsity in both matrices. The second-order spectral projection (SP2) algorithm is an O(N) algorithm that computes P with a sequence of 40 - 50 matrix-matrix multiplications. In this paper, we present task-based implementations of a recently developed data-parallel graph-based approach to the SP2 algorithm, G-SP2. We represent the density matrix P as an undirected graph and use graph partitioning techniques to divide the computation into smaller independent tasks. The partitions thus obtained are generally not of equal size and give rise to undesirable load imbalances in standard MPI-based implementations. This load-balancing challenge can be mitigated by dynamically scheduling parallel computations at runtime using task-based programming models. We develop task-based implementations of the data-parallel G-SP2 algorithm using both Intel's Concurrent Collections (CnC) as well as the Charm++ programming model and evaluate these implementations for future use. Scaling and performance results of our implementations are investigated for representative segments of QMD simulations for solvated protein systems containing more than 10,000 atoms.

97 MATHEMATICS AND COMPUTING↗

ExaMPM

ExaMPM is a mini-application for the Material Point Method (MPM) for studying the application of MPM to future exascale computing systems. MPM is a general method for computational mechanics and fluids and is used in a wide variety of science and engineering disciplines to study problems with large deformations, phase change, fracture, and other phenomena. ExaMPM provides a reference implementation of MPM as described in the 1994 work of Sulsky et.al. (Sulsky, Deborah, Zhen Chen, and Howard L. Schreyer. "A particle method for history-dependent materials." Computer methods in applied mechanics and engineering 118.1-2 (1994): 179-196.). The software can solve basic MPM problems in solid mechanics using the original algorithm of Sulsky with explicit time integration, basic geometries, and free-slip and no-slip boundary conditions as described in the reference. ExaMPM is intended to be used as a starting point to design new parallel algorithms for the next generation of DOE supercomputers.

Slattery, StuartR↗