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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

A multistage linear array assignment problem

The implementation of certain algorithms on parallel processing computing architectures can involve partitioning contiguous elements into a fixed number of groups, each of which is to be handled by a single processor. It is desired to find an assignment of elements to processors that minimizes the sum of the maximum workloads experienced at each stage. This problem can be viewed as a multi-objective network optimization problem. Polynomially-bounded algorithms are developed for the case of two stages, whereas the associated decision problem (for an arbitrary number of stages) is shown to be NP-complete. Heuristic procedures are therefore proposed and analyzed for the general problem. Computational experience with one of the exact problems, incorporating certain pruning rules, is presented with one of the exact problems. Empirical results also demonstrate that one of the heuristic procedures is especially effective in practice.

Nicol, David M.↗
NASA NTRS1978

Galactic center iron line emission

Data from the Goddard Space Flight Center experiment on HEAO 1 were examined for galactic center iron line emission. Evidence for a 6.8 keV line from the summed flux within 10 deg longitude and 10 deg latitude of the galactic center was found; however, firm limits cannot be put on the intrinsic line width. If the line emission is diffuse and cosmic-ray-induced, the calculations of Bussard et al (1978) yield an upper limit to c-12 4.44 MeV line emission, which is not inconsistent with the results of Haymes et al (1975). Significant contributions to the iron line from discrete sources can not be ruled out.

Worrall, D. M.↗
NASA NTRS1991

An Exploratory Exercise in Taguchi Analysis of Design Parameters: Application to a Shuttle-to-space Station Automated Approach Control System

The chief goals of the summer project have been twofold - first, for my host group and myself to learn as much of the working details of Taguchi analysis as possible in the time allotted, and, secondly, to apply the methodology to a design problem with the intention of establishing a preliminary set of near-optimal (in the sense of producing a desired response) design parameter values from among a large number of candidate factor combinations. The selected problem is concerned with determining design factor settings for an automated approach program which is to have the capability of guiding the Shuttle into the docking port of the Space Station under controlled conditions so as to meet and/or optimize certain target criteria. The candidate design parameters under study were glide path (i.e., approach) angle, path intercept and approach gains, and minimum impulse bit mode (a parameter which defines how Shuttle jets shall be fired). Several performance criteria were of concern: terminal relative velocity at the instant the two spacecraft are mated; docking offset; number of Shuttle jet firings in certain specified directions (of interest due to possible plume impingement on the Station's solar arrays), and total RCS (a measure of the energy expended in performing the approach/docking maneuver). In the material discussed here, we have focused on single performance criteria - total RCS. An analysis of the possibility of employing a multiobjective function composed of a weighted sum of the various individual criteria has been undertaken, but is, at this writing, incomplete. Results from the Taguchi statistical analysis indicate that only three of the original four posited factors are significant in affecting RCS response. A comparison of model simulation output (via Monte Carlo) with predictions based on estimated factor effects inferred through the Taguchi experiment array data suggested acceptable or close agreement between the two except at the predicted optimum point, where a difference outside a rule-of-thumb bound was observed. We have concluded that there is most likely an interaction effect not provided for in the original orthogonal array selected as the basis for our experimental design. However, we feel that the data indicates that this interaction is a mild one and that inclusion of its effect will not alter the location of the optimum.

Deal, Don E.↗
DOE OSTI2019

Prediction of atomization energy using graph kernel and active learning

Data-driven prediction of molecular properties presents unique challenges to the design of machine learning methods concerning data structure/dimensionality, symmetry adaption, and confidence management. In this paper, we present a kernel-based pipeline that can learn and predict the atomization energy of molecules with high accuracy. The framework employs Gaussian process regression to perform predictions based on the similarity between molecules, which is computed using the marginalized graph kernel. To apply the marginalized graph kernel, a spatial adjacency rule is first employed to convert molecules into graphs whose vertices and edges are labeled by elements and interatomic distances, respectively. We then derive formulas for the efficient evaluation of the kernel. Specific functional components for the marginalized graph kernel are proposed, while the effects of the associated hyperparameters on accuracy and predictive confidence are examined. We show that the graph kernel is particularly suitable for predicting extensive properties because its convolutional structure coincides with that of the covariance formula between sums of random variables. Using an active learning procedure, we demonstrate that the proposed method can achieve a mean absolute error of 0.62 ± 0.01 kcal/mol using as few as 2000 training samples on the QM7 dataset.

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

Disentangling the confounding spectroscopy of C 1 molecules: Without symmetry as a guide, everything is allowed

The spectra of C 1 molecules are confounding in that each of the fundamental vibrational modes transform as the same irreducible representation (A) and hence each band consists of a seemingly random distribution of a-, b-, and c-type transitions. This is in contrast to higher symmetry molecules for which band types are readily deduced by simple symmetry rules. Herein, we present a method to simulate the convoluted rotational contours in the gas-phase spectra of C 1 molecules by combining existing ab initio calculations with Colin Western’s PGOPHER rotational contour program. Specifically, ab initio calculations in the NWC HEM suite of programs were employed to predict the components of the dipole moment derivatives along the principal axes of the moments of inertia. This information was then input into PGOPHER to model the fundamental band contours as a sum of a-, b-, and c-type transitions. This method was applied to simulate the rotational contour spectra of a series of representative C 1 molecules which were then compared against both ab initio stick spectra and experimentally measured broadband IR spectra from the Pacific Northwest National Laboratory infrared gas-phase database. In addition to providing further insight beyond what is revealed in a typical stick spectrum, the simulated contours showed good agreement with the measured spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Two-photon above-threshold ionization of helium

Multiphoton ionization provides a clear window into the nature of electron correlations in the helium atom. In the present study, the final-state energy range extends up to the region near the N = 2 and N = 3 ionization thresholds, where two-photon ionization proceeds via continuum intermediate states above the lowest threshold. Our calculations are performed using multichannel quantum defect theory (MQDT) and the streamlined R-matrix method. The sum and integration over all intermediate states in the two-photon ionization amplitude is evaluated using the inhomogeneous R-matrix method developed by Robicheaux and Gao. The seamless connection of that method with MQDT allows us to present high-resolution spectra of the final-state Rydberg resonances. Our analysis classifies the resonances above the N = 2 threshold in terms of their group theory quantum numbers. Furthermore, their dominant decay channels are found to obey the previously conjectured propensity rule far more weakly for these even-parity states than was observed for the odd-parity states relevant to single-photon ionization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Polytope expansion of Lie characters and applications

The weight systems of finite-dimensional representations of complex, simple Lie algebras exhibit patterns beyond Weyl-group symmetry. These patterns occur because weight systems can be decomposed into lattice polytopes in a natural way. Since lattice polytopes are relatively simple, this decomposition is useful, in addition to being more economical than the decomposition into single weights. An expansion of characters into polytope sums follows from the polytope decomposition of weight systems. We study this polytope expansion here. A new, general formula is given for the polytope sums involved. The combinatorics of the polytope expansion are analyzed; we point out that they are reduced from those of the Weyl character formula (described by the Kostant partition function) in an optimal way. We also show that the weight multiplicities can be found easily from the polytope multiplicities, indicating explicitly the equivalence of the two descriptions. Finally, we demonstrate the utility of the polytope expansion by showing how polytope multiplicities can be used in the calculation of tensor product decompositions, and subalgebra branching rules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Trap density of states in n-channel organic transistors: variable temperature characteristics and band transport

We have investigated trap density of states (trap DOS) in n-channel organic field-effect transistors based on N,N ’-bis(cyclohexyl)naphthalene diimide (Cy-NDI) and dimethyldicyanoquinonediimine (DMDCNQI). A new method is proposed to extract trap DOS from the Arrhenius plot of the temperature-dependent transconductance. Double exponential trap DOS are observed, in which Cy-NDI has considerable deep states, by contrast, DMDCNQI has substantial tail states. In addition, numerical simulation of the transistor characteristics has been conducted by assuming an exponential trap distribution and the interface approximation. Temperature dependence of transfer characteristics are well reproduced only using several parameters, and the trap DOS obtained from the simulated characteristics are in good agreement with the assumed trap DOS, indicating that our analysis is self-consistent. Although the experimentally obtained Meyer-Neldel temperature is related to the trap distribution width, the simulation satisfies the Meyer-Neldel rule only very phenomenologically. The simulation also reveals that the subthreshold swing is not always a good indicator of the total trap amount, because it also largely depends on the trap distribution width. Finally, band transport is explored from the simulation having a small number of traps. A crossing point of the transfer curves and negative activation energy above a certain gate voltage are observed in the simulated characteristics, where the critical V{sub G} above which band transport is realized is determined by the sum of the trapped and free charge states below the conduction band edge.

36 MATERIALS SCIENCE↗
NASA NTRS1979

Evaluation of several schemes for classification of remotely sensed data: Their parameters and performance

The author has identified the following significant results. Data sets for corn, soybeans, winter wheat, and spring wheat were used to evaluate the following schemes for crop identification: (1) per point Gaussian maximum classifier; (2) per point sum of normal densities classifiers; (3) per point linear classifier; (4) per point Gaussian maximum likelihood decision tree classifiers; and (5) texture sensitive per field Gaussian maximum likelihood classifier. Test site location and classifier both had significant effects on classification accuracy of small grains; classifiers did not differ significantly in overall accuracy, with the majority of the difference among classifiers being attributed to training method rather than to the classification algorithm applied. The complexity of use and computer costs for the classifiers varied significantly. A linear classification rule which assigns each pixel to the class whose mean is closest in Euclidean distance was the easiest for the analyst and cost the least per classification.

Scholz, D.↗
DOE OSTI2025

Cosmological Neutron Stars Produce Diffuse Axion X-Ray Signatures

Axion-like particles can be abundantly produced through scattering processes in the cores of neutron stars (NSs). If they are ultralight ($m_a \lesssim 10^{-4}$ eV), then they can efficiently convert to detectable photons in the external NS magnetospheres, and if they are heavy ($m_a \gtrsim 1$ eV), then they can decay into photons before reaching Earth. In this work, we search for the resulting X-ray signatures from both of these channels summing over the $\textit{cosmological}$ NS population. We compare the predicted axion-induced X-ray signal to the cosmic X-ray background today as measured by a number of instruments such as NuSTAR, HEAO, Swift, and INTEGRAL. We model the axion-induced signal using NS cooling simulations and magnetic field evolution models. We find no evidence for axions and derive strong constraints for both ultralight and heavy axion scenarios, covering new parameter space for the axion-photon and axion-nucleon couplings. Our results rule out the axion-explanation of the Magnificent Seven X-ray excess from nearby isolated NSs.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗
DOE OSTI2021

Dispersion formulas in QFTs, CFTs and holography

We study momentum space dispersion formulas in general QFTs and their applications for CFT correlation functions. We show, using two independent methods, that QFT dispersion formulas can be written in terms of causal commutators. The first derivation uses analyticity properties of retarded correlators in momentum space. The second derivation uses the largest time equation and the defining properties of the time-ordered product. At four points we show that the momentum space QFT dispersion formula depends on the same causal double-commutators as the CFT dispersion formula. At n -points, the QFT dispersion formula depends on a sum of nested advanced commutators. For CFT four-point functions, we show that the momentum space dispersion formula is equivalent to the CFT dispersion formula, up to possible semi-local terms. We also show that the Polyakov-Regge expansions associated to the momentum space and CFT dispersion formulas are related by a Fourier transform. In the process, we prove that the momentum space conformal blocks of the causal double-commutator are equal to cut Witten diagrams. Finally, by combining the momentum space dispersion formulas with the AdS Cutkosky rules, we find a complete, bulk unitarity method for AdS/CFT correlators in momentum space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Online transfer learning strategy for enhancing the scalability and deployment of deep reinforcement learning control in smart buildings

In recent years, advanced control strategies based on Deep Reinforcement Learning (DRL) proved to be effective in optimizing the management of integrated energy systems in buildings, reducing energy costs and improving indoor comfort conditions when compared to traditional reactive controllers. However, the scalability and implementation of DRL controllers are still limited since they require a considerable amount of time before converging to a near-optimal solution. This issue is currently addressed in literature through the offline pre-training of the DRL agent. However this solution results in two main critical issues: (1) the need to develop a building surrogate model to perform the training task, and (2) the need to perform a fine-tuning process over several training episodes to obtain a near-optimal control policy. In this context, this paper introduces an Online Transfer Learning (OTL) strategy that exploits two knowledge-sharing techniques, weight-initialization and imitation learning, to transfer a DRL control policy from a source office building to various target buildings in a simulation environment coupling EnergyPlus and Python. A DRL controller based on discrete Soft Actor–Critic (SAC) is trained on the source building to manage the operation of a cooling system consisting of a chiller and a thermal storage. Several target buildings are defined to benchmark the performance of the OTL strategy with that of a Rule-Based Controller (RBC) and two DRL-based control strategies, deployed in offline and online fashion. The strategy adopted for OTL emulates the real world implementation with a simulation process by implementing the transferred DRL agent for a single episode in the target buildings. Target buildings have the same geometrical features and are served by the same energy system as the source building, but differ in terms of weather conditions, electricity price schedules, occupancy patterns, and building envelope efficiency levels. The results show that the OTL strategy can reduce the cumulated sum of temperature violations on average by 50% and 80% respectively when compared to RBC and online DRL while enhancing the energy system operation with electricity cost savings ranging between 20% and 40%. Furthermore, the OTL agent performs slightly worse than the offline DRL controller but it does not require any modeling effort and can be implemented directly on target buildings emulating a real-world implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Physicochemical control of solvation and molecular assembly of charged amphiphilic oligomers at air-aqueous interfaces

Hypothesis : Understanding the rules that control the assembly of nanostructured soft materials at interfaces is central to many applications. We hypothesize that electrolytes can be used to alter the hydration shell of amphiphilic oligomers at the air-aqueous interface of Langmuir films, thereby providing a means to control the formation of emergent nanostructures. Experiments : Three representative salts – (NaF, NaCl, NaSCN) were studied for mediating the self-assembly of oligodimethylsiloxane methylimidazolium (ODMS-MIM + ) amphiphiles in Langmuir films. The effects of the different salts on the nanostructure assembly of these films were probed using vibrational sum frequency generation (SFG) spectroscopy and Langmuir trough techniques. Experimental data were supported by atomistic molecular dynamic simulations. Findings : Langmuir trough surface pressure – area isotherms suggested a surprising effect on oligomer assembly, whereby the presence of anions affects the stability of the interfacial layer irrespective of their surface propensities. In contrast, SFG results implied a strong anion effect that parallels the surface activity of anions. These seemingly contradictory trends are explained by anion driven tail dehydration resulting in increasingly heterogeneous systems with entangled ODMS tails and appreciable anion penetration into the complex interfacial layer comprised of headgroups, tails, and interfacial water molecules. These findings provide physical and chemical insight for tuning a wide range of interfacial assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Temporal Coarse Graining for Classical Stochastic Noise in Quantum Systems

Simulations of quantum systems with Hamiltonian classical stochastic noise can be challenging when the noise exhibits temporal correlations over a multitude of time scales, such as for 1/f noise in solid-state quantum information processors. Here we present an approach for simulating Hamiltonian classical stochastic noise that performs temporal coarse-graining by effectively integrating out the high-frequency components of the noise. We focus on the case where the stochastic noise can be expressed as a sum of Ornstein-Uhlenbeck processes. Temporal coarse-graining is then achieved by conditioning the stochastic process on a coarse realization of the noise, expressing the conditioned stochastic process in terms of a sum of smooth, deterministic functions and bridge processes with boundaries fixed at zero, and performing the ensemble average over the bridge processes. For Ornstein-Uhlenbeck processes, the deterministic components capture all dependence on the coarse realization, and the stochastic bridge processes are not only independent but taken from the same distribution with correlators that can be expressed analytically, allowing the associated noise propagators to be precomputed once for all simulations. This combination of noise trajectories on a coarse time grid and ensemble averaging over bridge processes has practical advantages, such as a simple concatenation rule, that we highlight with numerical examples.

Albash, Tameem [Sandia National Lab. (SNL-NM), Alb↗
DOE OSTI2018

Identifying Inconsistencies in Fission Product Yield Evaluations with Prompt Neutron Emission

Here, we present a self-consistency analysis of fission product yield evaluations. Anomalous yields are determined using a series of simple conservation checks and comparing charge distributions with common parameterizations. The summed average prompt neutron multiplicity for both products as a function of the heavy product mass is derived directly from the independent fission product yields with a procedure utilizing average charge conservation. This procedure is validated with Monte Carlo simulations of the de-excitation of the fission fragments in a Hauser-Feshbach statistical decay framework. The derived is compared with experimental data, when available, and then used to determine the prompt neutron multiplicity for the various evaluations. The propagated errors on from the average charge conservation method are significantly lower than the simple summation rules, which reveals that some evaluations are inconsistent with prompt neutron data. We propose possible solutions to remedy the observed inconsistencies and identify sources of the observed differences in between the various evaluation libraries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1998

Deterministic Multiaxial Creep and Creep Rupture Enhancements for CARES/Creep Integrated Design Code

High temperature and long duration applications of monolithic ceramics can place their failure mode in the creep rupture regime. A previous model advanced by the authors described a methodology by which the creep rupture life of a loaded component can be predicted. That model was based on the life fraction damage accumulation rule in association with the modified Monkman-Grant creep rupture criterion. However, that model did not take into account the deteriorating state of the material due to creep damage (e.g., cavitation) as time elapsed. In addition, the material creep parameters used in that life prediction methodology, were based on uniaxial creep curves displaying primary and secondary creep behavior, with no tertiary regime. The objective of this paper is to present a creep life prediction methodology based on a modified form of the Kachanov-Rabotnov continuum damage mechanics (CDM) theory. In this theory, the uniaxial creep rate is described in terms of sum, temperature, time, and the current state of material damage. This scalar damage state parameter is basically an abstract measure of the current state of material damage due to creep deformation. The damage rate is assumed to vary with stress, temperature, time, and the current state of damage itself. Multiaxial creep and creep rupture formulations of the CDM approach are presented in this paper. Parameter estimation methodologies based on nonlinear regression analysis are also described for both, isothermal constant stress states and anisothermal variable stress conditions This creep life prediction methodology was preliminarily added to the integrated design code CARES/Creep (Ceramics Analysis and Reliability Evaluation of Structures/Creep), which is a postprocessor program to commercially available finite element analysis (FEA) packages. Two examples, showing comparisons between experimental and predicted creep lives of ceramic specimens, are used to demonstrate the viability of Ns methodology and the CARES/Creep program.

Jadaan, Osama M.↗
DOE OSTI2023

Electron Scattering from 1-Methyl-5-Nitroimidazole: Cross-Sections for Modeling Electron Transport through Potential Radiosensitizers

In this study, we present a complete set of electron scattering cross-sections from 1-Methyl-5-Nitroimidazole (1M5NI) molecules for impact energies ranging from 0.1 to 1000 eV. This information is relevant to evaluate the potential role of 1M5NI as a molecular radiosensitizers. The total electron scattering cross-sections (TCS) that we previously measured with a magnetically confined electron transmission apparatus were considered as the reference values for the present analysis. Elastic scattering cross-sections were calculated by means of two different schemes: The Schwinger multichannel (SMC) method for the lower energies (below 15 eV) and the independent atom model-based screening-corrected additivity rule with interferences (IAM-SCARI) for higher energies (above 15 eV). The latter was also applied to calculate the total ionization cross-sections, which were complemented with experimental values of the induced cationic fragmentation by electron impact. Double differential ionization cross-sections were measured with a reaction microscope multi-particle coincidence spectrometer. Using a momentum imaging spectrometer, direct measurements of the anion fragment yields and kinetic energies by the dissociative electron attachment are also presented. Cross-sections for the other inelastic channels were derived with a self-consistent procedure by sampling their values at a given energy to ensure that the sum of the cross-sections of all the scattering processes available at that energy coincides with the corresponding TCS. This cross-section data set is ready to be used for modelling electron-induced radiation damage at the molecular level to biologically relevant media containing 1M5NI as a potential radiosensitizer. Nonetheless, a proper evaluation of its radiosensitizing effects would require further radiobiological experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗