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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

GLAD-M35: a joint P and S global tomographic model with uncertainty quantification

We present our third and final generation joint P and S global adjoint tomography (GLAD) model, GLAD-M35, and quantify its uncertainty based on a low-rank approximation of the inverse Hessian. Starting from our second-generation model, GLAD-M25, we added 680 new earthquakes to the database for a total of 2160 events. New P-wave categories are included to compensate for the imbalance between P- and S-wave measurements, and we enhanced the window selection algorithm to include more major-arc phases, providing better constraints on the structure of the deep mantle and more than doubling the number of measurement windows to 40 million. Two stages of a Broyden–Fletcher–Goldfarb–Shanno (BFGS) quasi-Newton inversion were performed, each comprising five iterations. With this BFGS update history, we determine the model’s standard deviation and resolution length through randomized singular value decomposition.

58 GEOSCIENCES↗
DOE OSTI2019

From Structure to Functions: Metagenomics-Enabled Predictive Understanding of Soil Microbial Feedbacks to Climate Change

Understanding the responses, adaptations and feedback mechanisms of biological communities to climate change is critical to project future states of earth and climate systems. Although a significant amount of knowledge is available on the feedbacks of aboveground communities to climate change, the responses of belowground microbial communities are still poorly understood. This is due to challenges in analyzing soil microbial communities in terms of their diversity, structure and function. Thus, the ultimate goal of this study is to advance system-level predictive understanding of the feedbacks of belowground microbial communities to multiple climate change factors and their impacts on soil carbon (C) cycling processes. For this, cutting-edge integrated metagenomic technologies are employed to establish mechanistic linkages among aboveground plant communities, belowground microbial communities, ecosystem processes and functions and climate change. Towards this goal, the following four specific objectives are pursued: (i) To determine the responses of microbial community structure, functions and activities to climate warming, altered precipitation, soil moisture regime and/or clipping in the tundra and temperate grassland ecosystems; (ii) To determine the temperature sensitivity and the effect of substrate priming on recalcitrant C decomposition; (iii) To determine microbiological bases underlying temperature sensitivity of recalcitrant C decomposition; and (iv) To develop integrated bioinformatics and modeling approaches to scale information across different organizational levels towards predictive understanding of ecosystem responses to multiple climate change factors in collaboration with the Knowledge Base (KBase) and integrated into their database. Warming experiments in an Alaskan tundra permafrost soil (AK) as well as an Oklahoma temperate grassland soil (OK) provide a more complete picture of the effects of warming on belowground microbial communities of different (key) soil ecosystems. Numerous research activities have been carried out by the institutions under the support of this program. For brevity, a few key results and their significance are highlighted in this report.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1974

Decomposition-aggregation stability analysis of the spinning Skylab

Stability of an 11-th order linear model of the spinning Skylab is determined by the decomposition-aggregation method based upon the comparison principle and vector Liapunov functions. To reduce the inherent conservativeness of the method an optimization problem is formulated and resolved producing the optimum comparison system. The system provides the best estimate of the stability region of the important structural parameter - asymmetry in the boom settings.

Cuk, S. M.↗
NASA NTRS1988

Measured and calculated acoustic attenuation rates of tuned resonator arrays for two surface impedance distribution models with flow

An experiment was performed to validate two analytical models for predicting low frequency attenuation of duct liner configurations built from an array of seven resonators that could be individually tuned via adjustable cavity depths. These analytical models had previously been developed for high frequency aero-engine inlet duct liner design. In the low frequency application, the liner surface impedance distribution is unavoidably spatially varying by virtue of available fabrication techniques. The characteristic length of this spatial variation may be a significant fraction of the acoustic wavelength. Comparison of measured and predicted attenuation rates and transmission losses for both modal decomposition and finite element propagation models were in good to excellent agreement for a test frequency range that included the first and second cavity resonance frequencies. This was true for either of two surface impedance distribution modeling procedures used to simplify the impedance boundary conditions. In the presence of mean flow, measurements revealed a fine scale structure of acoustic hot spots in the attenuation and phase profiles. These details were accurately predicted by the finite element model. Since no impedance changes due to mean flow were assumed, it is concluded that this fine scale structure was due to convective effects of the mean flow interacting with the surface impedance nonuniformities.

Parrott, Tony L.↗
NASA NTRS1992

A hybrid formulation of a component mode synthesis method

Component mode synthesis is a substructuring technique frequently employed in structural dynamics. In this method, a given structure is subdivided into components or substructures, each of which is analyzed independently for natural frequencies and for mode shapes. The substructure mode shapes are then assembled to give displacement shapes or load patterns of the original structure. An analytical justification of the basic concept is presented using spectral decompositions, and a variant substructuring approach where intersubstructure continuity is enforced in a weak form is derived. This leads to a hybrid formulation of the basic method which is particularly suitable for assembling heterogeneous substructures and analyzing nonconforming and incompatible finite element substructure models. For problems where both the basic and hybrid methods are applicable, the hybrid variant can be computationally more advantageous.

Farhat, Charbel↗
DOE OSTI2023

Modeling–Experiment–Theory Analysis of Reactions Initiated from Cl + Methyl Formate

Methyl formate (MF; CH 3 OCHO) is the smallest representative of esters, which are common components of biodiesel. The present study characterizes the thermal dissociation kinetics of the radicals formed by H atom abstraction from MF—CH 3 OCO and CH 2 OCHO—through a combination of modeling, experiment, and theory. For the experimental effort, excimer laser photolysis of Cl 2 was used as a source of Cl atoms to initiate reactions with MF in the gas phase. Time-resolved species profiles of MF, Cl 2 , HCl, CO 2 , CH 3 , CH 3 Cl, CH 2 O, and CH 2 ClOCHO were measured and quantified using photoionization mass spectrometry at temperatures of 400–750 K and 10 Torr. The experimental data were simulated using a kinetic model, which was informed by ab initio-based theoretical kinetics calculations and included chlorine chemistry and secondary reactions of radical decomposition products. Here, we calculated the rate coefficients for the H-abstraction reactions Cl + MF → HCl + CH 3 OCO (R1a) and Cl + MF → HCl + CH 2 OCHO (R1b): k 1a,theory = 6.71 × 10 –15 ·T 1.14 ·exp(—606/T) cm 3 /molecule·s; k 1b,theory = 4.67 × 10 –18 ·T 2.21 ·exp(—245/T) cm 3 /molecule·s over T = 200–2000 K. Electronic structure calculations indicate that the barriers to CH 3 OCO and CH 2 OCHO dissociation are 13.7 and 31.6 kcal/mol and lead to CH 3 + CO 2 (R3) and CH 2 O + HCO (R5), respectively. The master equation-based theoretical rate coefficients are k 3,theory (P = ∞) = 2.94 × 10 9 ·T 1.21 ·exp(—6209/T) s –1 and k 5,theory (P = ∞) = 8.45 × 10 8 ·T 1.39 ·exp(—15132/T) s –1 over T = 300–1500 K. The calculated branching fractions into R1a and R1b and the rate coefficient for R5 were validated by modeling of the experimental species time profiles and found to be in excellent agreement with theory. Additionally, we found that the bimolecular reactions CH 2 OCHO + Cl, CH 2 OCHO + Cl 2 , and CH 3 + Cl 2 were critical to accurately model the experimental data and constrain the kinetics of MF-radicals. Inclusion of the kinetic parameters determined in this study showed a significant impact on combustion simulations of larger methyl esters, which are considered as biodiesel surrogates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Flow field characteristics of a 127-pin rod bundle with hexagonal spacer grids

A determination of nominal flow phenomena in liquid metal fast reactor (LMFR) fuel assemblies is critical toward generation-IV reactor development. Axially positioned spacer grids are used to maintain the geometry of hexagonal rod bundles and simultaneously introduce perturbations in the flow. Three-dimensional (3D) printed asymmetric honeycomb spacer grids were installed in a prototypical 127-pin LMFR fuel assembly model to study complex fluid dynamics interactions induced by the spacer grid and rods. To characterize flow dynamics in this intricate geometry, time-resolved particle image velocimetry (TR-PIV) using the matched-index-of-refraction method was employed to obtain non-intrusive velocity measurements for three axial planes (one near-wall and two interior planes) at a Reynolds number of 6000. The statistical TR-PIV results compared sub-channel-dependent normalized time-averaged velocity, velocity fluctuations, Reynolds stress, vorticity, and turbulence kinetic energy distributions. TR-PIV line profiles characterized downstream spacer grid flow dynamics. Two-point spatial and spatial–temporal cross-correlation fields revealed local coherent structures and quantified convection velocities of traveling vortices. Spatial–temporal decomposition using dynamic mode decomposition (DMD) applied to the near-wall vorticity fields extracted turbulent structures and flow instabilities in the wake region of the spacer grid, along with their decay and frequency rates. Reduced-order velocity fields from DMD reconstructions identified the most energy-containing coherent structures persistent in the near-wall region. This research provides experimental data sets and analyses of flow behavior in rod bundles with hexagonal spacer grids. In conclusion, the results are critical toward LMFR design and geometry optimization, crucial for the validation of computational fluid dynamics and reduced-order flow models.

42 ENGINEERING↗
DOE OSTI2015

THE SPITZER SURVEY OF STELLAR STRUCTURE IN GALAXIES (S{sup 4}G): MULTI-COMPONENT DECOMPOSITION STRATEGIES AND DATA RELEASE

The Spitzer Survey of Stellar Structure in Galaxies (S{sup 4}G) is a deep 3.6 and 4.5 μm imaging survey of 2352 nearby (<40 Mpc) galaxies. We describe the S{sup 4}G data analysis pipeline 4, which is dedicated to two-dimensional structural surface brightness decompositions of 3.6 μm images, using GALFIT3.0. Besides automatic 1-component Sérsic fits, and 2-component Sérsic bulge + exponential disk fits, we present human-supervised multi-component decompositions, which include, when judged appropriate, a central point source, bulge, disk, and bar components. Comparison of the fitted parameters indicates that multi-component models are needed to obtain reliable estimates for the bulge Sérsic index and bulge-to-total light ratio (B/T), confirming earlier results. Here, we describe the preparations of input data done for decompositions, give examples of our decomposition strategy, and describe the data products released via IRSA and via our web page (www.oulu.fi/astronomy/S4G-PIPELINE4/MAIN). These products include all the input data and decomposition files in electronic form, making it easy to extend the decompositions to suit specific science purposes. We also provide our IDL-based visualization tools (GALFIDL) developed for displaying/running GALFIT-decompositions, as well as our mask editing procedure (MASK-EDIT) used in data preparation. A detailed analysis of the bulge, disk, and bar parameters derived from multi-component decompositions will be published separately.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

FleCSPH notes

FleCSI is a compile-time con gurable framework designed to support multi-physics application development. As such, FleCSI provides a very general set of infrastructure design patterns that can be specialized and extended to suit the needs of a broad variety of solver and data requirements. FleCSI currently supports multi-dimensional mesh topology, geometry, and adjacency information, as well as n-dimensional hashed-tree data structures, graph partitioning interfaces, and dependency closures. FleCSI introduces a functional programming model with control, execution, and data abstractions that are consistent both with MPI and with state-of-the-art, task-based runtimes such as Legion and Charm++. The abstraction layer insulates developers from the underlying runtime, while allowing support for multiple runtime systems including conventional models like asynchronous MPI. The intent is to provide developers with a concrete set of user-friendly programming tools that can be used now, while allowing exibility in choosing runtime implementations and optimization that can be applied to future architectures and runtimes. FleCSI's control and execution models provide formal nomenclature for describing poorly understood concepts such as kernels and tasks. FleCSI's data model provides a low-buy-in approach that makes it an attractive option for many application projects, as developers are not locked into particular layouts or data structure representations. FleCSI currently provides a parallel but not distributed implementation of Binary, Quad and Oct-tree topology. This implementation is base on space lling curves domain decomposition, the Morton order. The current FleCSI version requires the implementation of a driver and a specialization driver. The role of the specialization driver is to provide the data distribution. This feature is not complete in FleCSI code and we provide it. The next step will be to incorporate it directly from FleCSPH to FleCSI as we reach a good level of performance. Then the driver represent the general execution of the resolution without worrying of the data locality and communications. As FleCSI is an On-Development code the structure may change in the future and we keep track of these changes in FleCSPH.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Task planning with uncertainty for robotic systems

In a practical robotic system, it is important to represent and plan sequences of operations and to be able to choose an efficient sequence from them for a specific task. During the generation and execution of task plans, different kinds of uncertainty may occur and erroneous states need to be handled to ensure the efficiency and reliability of the system. An approach to task representation, planning, and error recovery for robotic systems is demonstrated. Our approach to task planning is based on an AND/OR net representation, which is then mapped to a Petri net representation of all feasible geometric states and associated feasibility criteria for net transitions. Task decomposition of robotic assembly plans based on this representation is performed on the Petri net for robotic assembly tasks, and the inheritance of properties of liveness, safeness, and reversibility at all levels of decomposition are explored. This approach provides a framework for robust execution of tasks through the properties of traceability and viability. Uncertainty in robotic systems are modeled by local fuzzy variables, fuzzy marking variables, and global fuzzy variables which are incorporated in fuzzy Petri nets. Analysis of properties and reasoning about uncertainty are investigated using fuzzy reasoning structures built into the net. Two applications of fuzzy Petri nets, robot task sequence planning and sensor-based error recovery, are explored. In the first application, the search space for feasible and complete task sequences with correct precedence relationships is reduced via the use of global fuzzy variables in reasoning about subgoals. In the second application, sensory verification operations are modeled by mutually exclusive transitions to reason about local and global fuzzy variables on-line and automatically select a retry or an alternative error recovery sequence when errors occur. Task sequencing and task execution with error recovery capability for one and multiple soft components in robotic systems are investigated.

Cao, Tiehua↗
DOE OSTI2022

Investigation of Cycle-to-Cycle Variations in Internal Combustion Engine Using Proper Orthogonal Decomposition

The understanding, modeling and control of the cycle-to-cycle variation (CCV) in the modern internal combustion engine (ICE) is a key scientific challenge to achieve stable engine operation. High CCV in the engine combustion chamber may contribute to partial burn, misfire and knock, which adversely affects the engine performance and may potentially damage the engine. The objective of the current study is to leverage high-fidelity numerical simulations to improve the understanding of the causes of CCV. Using the massively parallel code, Nek5000, multi-cycle, wall-resolved large-eddy simulations (LES) were performed for the General Motors (GM), Transparent Combustion Chamber (TCC-III) optical engine under motored operating conditions. Further, the large-scale structures of the in-cylinder flow were investigated using a triple proper orthogonal decomposition (POD) technique to explore the characteristics of different parts of the flow and their contributions to CCV. The kinetic energy of the subset of flow structures were determined and correlated between the intake and compression strokes. The insights from the analysis of the large-scale flow structures will be used to assist the development of improved engine designs with reduced CCV and enhance the engine performance.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

From phase decomposition to evaporation: A multi-modal evaluation of thermally degraded model lightweight high-entropy alloy

Lightweight high-entropy alloys (LHEAs) have the potential to replace conventional lightweight materials due to their superior mechanical properties and thermal stability. However, the thermal degradation pattern of LHEAs from phase decomposition to evaporation is not clear. We develop a new Al-based dual phase (FCC + HCP) LHEA—AlTi 0.45 CuZn, and further investigate its thermal degradation behavior for potential high-temperature structural applications. Using multimodal advanced characterization techniques such as differential scanning calorimetry/thermogravimetric analysis, scanning/transmission electron microscopy, and synchrotron X-ray diffraction/pair distribution function (XRD/PDF), a sequence of thermal degradation events beyond the thermal phase stability limit—between 250 and 360 °C—is observed. These include phase decomposition at ~360 °C, Zn evaporation at ~750 °C, and LHEA melting at 880 °C which results in ~25% cumulative weight loss. The formation of Al-Ti phase off the AlTi 0.45 CuZn matrix is due to the largest negative mixing enthalpy for Al-Ti than other binary pairs. Similarly, Zn evaporation from AlTi 0.45 CuZn LHEA is due to its faster evaporation rate than other constituent elements. The high-resolution synchrotron XRD and PDF results support the aforementioned observations; in addition, they reveal local atomic arrangements, local strain, and sluggish grain growth in the LHEA. Among other LHEAs of close density range (5.55 ≤ ρ ≤ 5.85 g/cc), the investigated LHEA exhibits outstanding nano-indentation hardness values due to the coupled grain size effect and HCP phase strengthening of the FCC matrix. As the search for LHEAs for lightweight applications grows, this study shows the potential use of AlTi 0.45 CuZn LHEA for structural applications even at elevated temperatures.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Bridging the thermodynamics and kinetics of temperature-induced morphology evolution in polymer/fullerene organic solar cell bulk heterojunction

The performance of organic solar cells (OSC) critically depends on the morphology of the active layer. After deposition, the active layer is in a metastable state and prone to changes that lead to cell degradation. Here, a high efficiency fullerene:polymer blend is used as a model system to follow the temperature-induced morphology evolution through a series of thermal annealing treatments. Electron microscopy analysis of the nano-scale phase evolution during the early stages of thermal annealing revealed that spinodal decomposition, i.e. spontaneous phase separation with no nucleation stage, is possibly responsible for the formation of a fine scale bicontinuous structure. In the later evolution stages, large polycrystalline fullerene aggregates are formed. Optical microscopy and scattering revealed that aggregate-growth follows the Johnson–Mehl–Avrami–Kolmogorov equation indicating a heterogeneous transformation process, i.e., through nucleation and growth. These two mechanisms, spinodal decomposition vs. nucleation and growth, are mutually exclusive and their co-existence is surprising. This unexpected observation is resolved by introducing a metastable monotectic phase diagram and showing that the morphology evolution goes through two distinct and consecutive transformation processes where spinodal decomposition of the amorphous donor:acceptor blend is followed by nucleation and growth of crystalline acceptor aggregates. Lastly, this unified thermodynamic and kinetic mechanism allows us to correlate the morphology evolution with OSC degradation during thermal annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2017

An optimal FFT-based anisotropic power spectrum estimator

Measurements of line-of-sight dependent clustering via the galaxy power spectrum's multipole moments constitute a powerful tool for testing theoretical models in large-scale structure. Recent work shows that this measurement, including a moving line-of-sight, can be accelerated using Fast Fourier Transforms (FFTs) by decomposing the Legendre polynomials into products of Cartesian vectors. Here, we present a faster, optimal means of using FFTs for this measurement. We avoid redundancy present in the Cartesian decomposition by using a spherical harmonic decomposition of the Legendre polynomials. With this method, a given multipole of order ℓ requires only 2ℓ+1 FFTs rather than the (ℓ+1)(ℓ+2)/2 FFTs of the Cartesian approach. For the hexadecapole (ℓ = 4), this translates to 40% fewer FFTs, with increased savings for higher ℓ. The reduction in wall-clock time enables the calculation of finely-binned wedges in P ( k ,μ), obtained by computing multipoles up to a large ℓ{sub max} and combining them. This transformation has a number of advantages. We demonstrate that by using non-uniform bins in μ, we can isolate plane-of-sky (angular) systematics to a narrow bin at 0μ ≅ while eliminating the contamination from all other bins. We also show that the covariance matrix of clustering wedges binned uniformly in μ becomes ill-conditioned when combining multipoles up to large values of ℓ{sub max}, but that the problem can be avoided with non-uniform binning. As an example, we present results using ℓ{sub max}=16, for which our procedure requires a factor of 3.4 fewer FFTs than the Cartesian method, while removing the first μ bin leads only to a 7% increase in statistical error on f σ{sub 8}, as compared to a 54% increase with ℓ{sub max}=4.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

Numerical simulation of a compressible homogeneous, turbulent shear flow

A direct, low Reynolds number, numerical simulation was performed on a homogeneous turbulent shear flow. The full compressible Navier-Stokes equations were used in a simulation on the ILLIAC IV computer with a 64,000 mesh. The flow fields generated by the code are used as an experimental data base, to examine the behavior of the Reynols stresses in this simple, compressible flow. The variation of the structure of the stresses and their dynamic equations as the character of the flow changed is emphasized. The structure of the tress tensor is more heavily dependent on the shear number and less on the fluctuating Mach number. The pressure-strain correlation tensor in the dynamic uations is directly calculated in this simulation. These correlations are decomposed into several parts, as contrasted with the traditional incompressible decomposition into two parts. The performance of existing models for the conventional terms is examined, and a model is proposed for the 'mean fluctuating' part.

Feiereisen, W. J.↗
NASA NTRS1990

Application of the Schwinger multichannel formulation to electron-impact excitation of the b 3Sigma(+) state of CO

The Chi 1Sigma - b 3Sigma(+) transition of CO is described using the Schwinger multichannel method in the two-state approximation, in an energy range from threshold to 20 eV. The resonance structure is analyzed by performing a partial-wave decomposition and the resonance positions are established based on the typical discontinuous behavior in the K-matrix elements as well as the pi radian change in the partial-wave eigenphases. The resonance behavior is related to the concept of core-excited resonances and the 'grandparent' model of resonances. The results are related to the formation of the negative ion by carrying out bound-state calculations on the (5 sigma)(3 s sigma)-squared core-excited Rydberg state of CO(-), and the position is found to agree well with the low-energy resonance positions.

Weatherford, Charles A.↗
DOE OSTI2016

Cross-scale Efficient Tensor Contractions for Coupled Cluster Computations Through Multiple Programming Model Backends

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.

74 ATOMIC AND MOLECULAR PHYSICS↗