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Results for “sequential dependencies”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Substrate Promotes Productive Gas Binding in the α-Ketoglutarate-Dependent Oxygenase FIH

The Fe 2+ /α-ketoglutarate (αKG)-dependent oxygenases use molecular oxygen to conduct a wide variety of reactions with important biological implications, such as DNA base excision repair, histone demethylation, and the cellular hypoxia response. These enzymes follow a sequential mechanism in which O 2 binds and reacts after the primary substrate binds, making those structural factors that promote productive O 2 binding central to their chemistry. A large challenge in this field is to identify strategies that engender productive turnover. Factor inhibiting HIF (FIH) is a Fe 2+ /αKG-dependent oxygenase that forms part of the O 2 sensing machinery in human cells by hydroxylating the C-terminal transactivation domain (CTAD) found within the HIF-1α protein. In this work, the structure of FIH was determined with the O 2 analogue NO bound to Fe, offering the first direct insight into the gas binding geometry in this enzyme. Through a combination of density functional theory calculations, {FeNO} 7 electron paramagnetic resonance spectroscopy, and ultraviolet–visible absorption spectroscopy, we demonstrate that CTAD binding stimulates O 2 reactivity by altering the orientation of the bound gas molecule. Although unliganded FIH binds NO with moderate affinity, the bound gas can adopt either of two orientations with similar stability; upon CTAD binding, NO adopts a single preferred orientation that is appropriate for supporting oxidative decarboxylation. Combined with other studies of related enzymes, our data suggest that substrate-induced reorientation of bound O 2 is the mechanism utilized by the αKG oxygenases to tightly couple O 2 activation to substrate hydroxylation.

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

Two-photon double ionization with finite pulses: Application of the virtual sequential model to helium

As a step toward the full ab initio description of two-photon double ionization processes, we present a finite-pulse version of the virtual-sequential model for polyelectronic atoms. The model relies on the ab initio description of the single ionization scattering states of both the neutral and ionized target system. As a proof of principle and a benchmark, the model is applied to the helium atom using the newstock atomic photoionization code. The results of angularly integrated observables, which are in excellent agreement with existing time-dependent Schrödinger equation (TDSE) simulations, show how the model is able to capture the role of electron correlation in the nonsequential regime, and the influence of autoionizing states in the sequential regime, at a comparatively modest computational cost. The model also reproduces the two-particle interference with ultrashort pulses, which is within reach of current experimental technologies. Furthermore, the model shows the modulation of the joint energy distribution in the vicinity of autoionizing states, which can be probed with extreme-ultraviolet pulses of duration much longer than the characteristic lifetime of the resonance. Furthermore, the formalism discussed here applies also to polyelectronic atoms and molecules, thus opening a window on nonsequential and sequential double ionization in these more complex systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Flavour-dependent chemical freeze-out of light nuclei in relativistic heavy-ion collisions

We study the production of light nuclei in Au+Au collisions at $\sqrt{s_{NN}}$ = 7.7–200 GeV and Pb+Pb collisions at $\sqrt{s_{NN}}$ = 2.76 and 5.02 TeV within a flavour-dependent chemical freeze-out scenario, assuming different flavoured hadrons undergo separate chemical freeze-out. Using the Thermal-FIST package, thermal parameters extracted from fits to various sets of hadron yields, including and excluding light nuclei, are used to calculate the ratios of the yields of light nuclei, namely, d/p, $\overline{d}$/$\overline{p}$, t/p, t/d, 4 He/ 3 He, and 3 H Λ / 3 He. A comparison with experimental data from the STAR and ALICE collaborations shows that a sequential freeze-out scenario provides a better description of light nuclei yield ratios than the traditional single freeze-out approach. These results suggest the flavour-dependent chemical freeze-out for final state light nuclei production persists in heavy-ion collisions at both RHIC and LHC energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces

Here, we investigate the formation of extended defects during molecular-dynamics (MD) simulations of GaN and InGaN growth on (0001) and (11$\bar{2}$0) wurtzite-GaN surfaces. The simulated growths are conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN surface; we apply time-and-position-dependent boundary constraints that vary the ensemble treatments of the vapor-phase, the near-surface solid-phase, and the bulk-like regions of the growing layer. The simulations employ newly optimized Stillinger-Weber In-Ga-N-system potentials, wherein multiple binary and ternary structures are included in the underlying density-functional-theory training sets, allowing improved treatment of In-Ga-related atomic interactions. To examine the effect of growth conditions, we study a matrix of >30 different MD-growth simulations for a range of InxGa1-xN-alloy compositions (0 ≤ x ≤ 0.4) and homologous growth temperatures [0.50 ≤ T/T* m (x) ≤ 0.90], where T* m (x) is the simulated melting point. Growths conducted on polar (0001) GaN substrates exhibit the formation of various extended defects including stacking faults/polymorphism, associated domain boundaries, surface roughness, dislocations, and voids. In contrast, selected growths conducted on semi-polar (11$\bar{2}$0) GaN, where the wurtzite-phase stacking sequence is revealed at the surface, exhibit the formation of far fewer stacking faults. We discuss variations in the defect formation with the MD growth conditions, and we compare the resulting simulated films to existing experimental observations in InGaN/GaN. Finally, while the palette of defects observed by MD closely resembles those observed in the past experiments, further work is needed to achieve truly predictive large-scale simulations of InGaN/GaN crystal growth using MD methodologies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

HyperSpace: Distributed Bayesian Hyperparameter Optimization

As machine learning models continue to increase in complexity, so does the potential number of free model parameters commonly known as hyperparameters. While there has been considerable progress toward finding optimal configurations of these hyperparameters, many optimization procedures are treated as black boxes. We believe optimization methods should not only return a set of optimized hyperparameters, but also give insight into the effects of model hyperparameter settings. To this end, we present HyperSpace, a parallel implementation of Bayesian sequential model-based optimization. HyperSpace leverages high performance computing (HPC) resources to better understand unknown, potentially non-convex hyperparameter search spaces. We show that it is possible to learn the dependencies between model hyperparameters through the optimization process. By partitioning large search spaces and running many optimization procedures in parallel, we also show that it is possible to discover families of good hyperparameter settings over a variety of models including unsupervised clustering, regression, and classification tasks.

Computer Science↗
DOE OSTI2018

Copolyesters developed from bio‐based 2,5‐furandicarboxylic acid: Synthesis, sequence distribution, mechanical, and barrier properties of poly(propylene‐ co ‐1,4‐cyclohexanedimethylene 2,5‐furandicarboxylate)s

ABSTRACT A series of poly(propylene‐ co ‐1,4‐cyclohexanedimethylene 2,5‐furandicarboxylate)s (PPCFs) with different compositions were synthesized from bio‐based aromatic monomer 2,5‐furandicarboxylic acid and 1,3‐propanediol (PDO), along with 1,4‐cyclohexanedimethylene (CHDM). The chemical structure, composition, and sequence distribution of PPCFs were determined by nuclear magnetic resonance ( 1 H NMR and 13 C NMR). Results showed that the compositions of copolyesters depended on the feed molar ratio of PDO and CHDM, and all the obtained PPCFs copolyesters had triad component in a random sequential structure. With the addition of CHDM, the gas barrier properties of poly(propylene 2,5‐furandicarboxylate) (PPF) deteriorated. However, when the content of CHDM reached 79%, PPCF79 still showed the CO 2 and O 2 barrier improvement factor of 4.5 and 3.25, respectively, which were better than those of poly(ethylene naphthalate), a well‐known polymer with barrier property. Besides, PPCF79 showed good performance on tensile modulus, tensile strength, elongation at break, and the crystallization enthalpy was improved from 3.2 J g −1 for PPF to 30.7 J g −1 for PPCF79. It has the potential to serve as a promising bio‐based polymer with excellent comprehensive performance. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136 , 47291.

Jia, Zhen↗
NASA NTRS1982

Synoptic studies of chromospheric variability in F - K dwarfs with the IUE

Time-sequential series of IUE spectra for ten F, G and K dwarfs were obtained in 1980 and 1981 to study the rotational dependence of chromospheric flux in the ultraviolet. An interactive computational method using unbiased estimators was developed to measure emission line fluxes free of arbitrary judgement concerning the behavior of the underlying spectrum and shapes of the line profiles. Due to the limited number of observational samples per star, we have used special techniques to analyze the sparsely and anharmonically sampled emission line flux data. Two different autocorrelation measures were computed for each emission line as a function of temporal frequency. Examples and results of this analysis now in progress are given for several stars.

Hallam, K. L.↗
NASA NTRS1992

Non-linear properties of metallic cellular materials with a negative Poisson's ratio

Negative Poisson's ratio copper foam was prepared and characterized experimentally. The transformation into re-entrant foam was accomplished by applying sequential permanent compressions above the yield point to achieve a triaxial compression. The Poisson's ratio of the re-entrant foam depended on strain and attained a relative minimum at strains near zero. Poisson's ratio as small as -0.8 was achieved. The strain dependence of properties occurred over a narrower range of strain than in the polymer foams studied earlier. Annealing of the foam resulted in a slightly greater magnitude of negative Poisson's ratio and greater toughness at the expense of a decrease in the Young's modulus.

Choi, J. B.↗
NASA NTRS1998

Performance Modeling and Measurement of Parallelized Code for Distributed Shared Memory Multiprocessors

This paper presents a model to evaluate the performance and overhead of parallelizing sequential code using compiler directives for multiprocessing on distributed shared memory (DSM) systems. With increasing popularity of shared address space architectures, it is essential to understand their performance impact on programs that benefit from shared memory multiprocessing. We present a simple model to characterize the performance of programs that are parallelized using compiler directives for shared memory multiprocessing. We parallelized the sequential implementation of NAS benchmarks using native Fortran77 compiler directives for an Origin2000, which is a DSM system based on a cache-coherent Non Uniform Memory Access (ccNUMA) architecture. We report measurement based performance of these parallelized benchmarks from four perspectives: efficacy of parallelization process; scalability; parallelization overhead; and comparison with hand-parallelized and -optimized version of the same benchmarks. Our results indicate that sequential programs can conveniently be parallelized for DSM systems using compiler directives but realizing performance gains as predicted by the performance model depends primarily on minimizing architecture-specific data locality overhead.

Waheed, Abdul↗
DOE OSTI2018

Symmetric Indefinite Linear Solver Using OpenMP Task on Multicore Architectures

Recently, the Open Multi-Processing (OpenMP) standard has incorporated task-based programming, where a function call with input and output data is treated as a task. At run time, OpenMP's superscalar scheduler tracks the data dependencies among the tasks and executes the tasks as their dependencies are resolved. On a shared-memory architecture with multiple cores, the independent tasks are executed on different cores in parallel, thereby enabling parallel execution of a seemingly sequential code. With the emergence of many-core architectures, this type of programming paradigm is gaining attention-not only because of its simplicity, but also because it breaks the artificial synchronization points of the program and improves its thread-level parallelization. In this paper, we use these new OpenMP features to develop a portable high-performance implementation of a dense symmetric indefinite linear solver. Obtaining high performance from this kind of solver is a challenge because the symmetric pivoting, which is required to maintain numerical stability, leads to data dependencies that prevent us from using some common performance-improving techniques. To fully utilize a large number of cores through tasking, while conforming to the OpenMP standard, we describe several techniques. Our performance results on current many-core architectures-including Intel's Broadwell, Intel's Knights Landing, IBM's Power8, and Arm's ARMv8-demonstrate the portable and superior performance of our implementation compared with the Linear Algebra PACKage (LAPACK). The resulting solver is now available as a part of the PLASMA software package.

Computer Science↗
DOE OSTI2023

A Reversed Impedance-Based Stability Criterion for IBR Grids

The existing impedance-based stability criterion is effective for analyzing local control interactions; however, it is difficult to scale the existing criterion to analyze wide-area control interactions among numerous IBRs through a complex power system network. The scaled version of the existing criterion requires the impedance response of each IBR in the system as well as of the network looking from all the IBRs. It is quite challenging to obtain all these impedance responses because of the computational effort and the requirement of separately scanning the impedance of the network and the IBRs. We propose a reversed criterion for the impedance-based stability analysis to address these problems. In contrast to the existing criterion, the reversed criterion analyzes the stability of a power system when an IBR is disconnected from the system. The reversed criterion estimates the impact of an IBR on the frequency and damping of power system oscillation modes using the impedance scans of only the IBR and the grid at its terminal. It can be sequentially applied at different IBRs to evaluate their impact on the power system stability. In addition to scalability, the reversed criterion gives flexibility to focus only on a few selected IBRs, depending on their rating, the magnitude of oscillations observed at their terminals, and the vendor support available for implementing stabilizing control system updates. The reversed criterion is demonstrated on a 14-bus power system with 100% IBRs.

control interactions↗
DOE OSTI2023

Note on the definitions of branching ratios of overlapping resonances

Branching ratios for the decay of hadrons with large width or near thresholds depend on their definition. We test different definitions and show that rather different branching ratios can be obtained. For wide resonances and for sequential decays with wide intermediate resonances, integration over the spectral functions is mandatory. The tests are performed exploiting the latest solution of the Bonn-Gatchina multi-channel analysis and published values for residues of light scalar mesons. For a resonance overlapping with a threshold, in case its pole lies in a non-adjacent sheet, we show how the total width, needed for the branching ratios, does not correspond to the imaginary part of the pole position. We use the Madrid-Krakow dispersive parameterizations to illustrate this situation with the f 0 (980).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

The pathway for coenzyme M biosynthesis in bacteria

Mercaptoethane sulfonate or coenzyme M (CoM) is the smallest known organic cofactor and is most commonly associated with the methane-forming step in all methanogenic archaea but is also associated with the anaerobic oxidation of methane to CO 2 in anaerobic methanotrophic archaea and the oxidation of short-chain alkanes in Syntrophoarchaeum species. It has also been found in a small number of bacteria capable of the metabolism of small organics. Although many of the steps for CoM biosynthesis in methanogenic archaea have been elucidated, a complete pathway for the biosynthesis of CoM in archaea or bacteria has not been reported. Here, we present the complete CoM biosynthesis pathway in bacteria, revealing distinct chemical steps relative to CoM biosynthesis in methanogenic archaea. The existence of different pathways represents a profound instance of convergent evolution. The five-step pathway involves the addition of sulfite, the elimination of phosphate, decarboxylation, thiolation, and the reduction to affect the sequential conversion of phosphoenolpyruvate to CoM. The salient features of the pathway demonstrate reactivities for members of large aspartase/fumarase and pyridoxal 5'-phosphate–dependent enzyme families.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Use of Nanostructure-Initiator Mass Spectrometry to Deduce Selectivity of Reaction in Glycoside Hydrolases

Chemically synthesized nanostructure-initiator mass spectrometry (NIMS) probes derivatized with tetrasaccharides were used to study the reactivity of representative Clostridium thermocellum β-glucosidase, endoglucanases, and cellobiohydrolase. Diagnostic patterns for reactions of these different classes of enzymes were observed. Results show sequential removal of glucose by the β-glucosidase and a progressive increase in specificity of reaction from endoglucanases to cellobiohydrolase. Time-dependent reactions of these polysaccharide-selective enzymes were modeled by numerical integration, which provides a quantitative basis to make functional distinctions among a continuum of naturally evolved catalytic properties. Consequently, our method, which combines automated protein translation with high-sensitivity and time-dependent detection of multiple products, provides a new approach to annotate glycoside hydrolase phylogenetic trees with functional measurements.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1983

A comparison of flow rates and pressure profiles for N-sequential inlets and three related seal configurations

Experimental and analytical results are presented for choked flows of fluid nitrogen over a range of reduced inlet stagnation temperatures (from 0.67 to ambient) and reduced inlet stagnation pressures to 2. Flow rate and pressure profile comparisons are made between N aligned sequential orifice inlets, a 33-tooth labyrinth seal, a 3-step seal, a cylindrical seals and the classic venturi. Seal effectiveness appears strongly dependent on upstream losses and geometry configuration.

Hendricks, R. C.↗
NASA NTRS1984

A comparison of flow rates and pressure profiles for N-sequential inlets and three related seal configurations

Experimental and analytical results are presented for choked flows of fluid nitrogen over a range of reduced inlet stagnation temperatures (from 0.67 to ambient) and reduced inlet stagnation pressures to 2. Flow rate and pressure profile comparisons are made between N aligned sequential orifice inlets, a 33-tooth labyrinth seal, a 3-step seal, a cylindrical seal and the classic venturi. Seal effectiveness appears strongly dependent on upstream losses and geometry configuration.

Hendricks, R. C.↗
NASA NTRS1990

Gust response analysis for cascades operating in nonuniform mean flows

The linearized unsteady aerodynamic response of a cascade of airfoils subjected to entropic, vortical, and acoustic gusts is analyzed. Field equations for the first-order unsteady perturbation flow are obtained by linearizing the full time-dependent mass, momentum, and energy conservation equations about a nonlinear, isentropic, and irrotational mean or steady flow. A splitting technique is then used to decompose the unsteady velocity field into irrotational and rotational parts leading to field equations for the unsteady entropy, rotational velocity, and irrotational velocity fluctuations that are coupled only sequentially. The entropic and rotational velocity fluctuations can be described in terms of the mean-flow drift and stream functions which can be computed numerically. The irrotational unsteady velocity is described by an inhomogeneous linearized potential equation which contains a source term that depends on the rotational velocity field. This equation is solved via a finite difference technique. Results are presented to indicate the status of the numerical solution procedure and to demonstrate the impact of blade geometry and mean blade loading on the aerodynamic response of cascades to vortical gust excitations. The analysis described leads to very efficient predictions of cascade unsteady aerodynamic phenomena making it useful for turbomachinery aeroelastic and aeroacoustic design applications.

Hall, Kenneth C.↗