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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Single Small-Scale Plutonium Redox Reaction System Yields Three Crystallographically-Characterizable Organoplutonium Complexes

Here, an approach to obtaining substantial amounts of data from a hazardous starting material that can only be obtained and handled in small quantities is demonstrated by the investigation of a single small-scale reaction of cyclooctatetraene, C 8 H 8 , with a solution obtained from the reduction of Cp' 3 Pu (Cp' = C 5 H 4 SiMe 3 ) with potassium graphite. This one reaction coupled with oxidation of a product has provided single-crystal X-ray structural data on three organoplutonium compounds as well as information on redox chemistry thereby demonstrating an efficient route to new reactivity and structural information on this highly radioactive element. The crystal structures were obtained from the reduction of C 8 H 8 by a putative Pu(II) complex, (Cp' 3 Pu II ) 1– , generated in situ, to form the Pu(III) cyclooctatetraenide complex, [K(crypt)][(C 8 H 8 ) 2 Pu III ], 1-Pu , and the tetra(cyclopentadienyl) Pu(III) complex, [K(crypt)][Cp' 4 Pu III ], 2-Pu . Oxidation of the sample of 1-Pu with Ag(I) afforded a third organoplutonium complex that has been structurally characterized for the first time, (C 8 H 8 ) 2 Pu IV , 3-Pu . Complexes 1-Pu and 3-Pu contain Pu sandwiched between parallel (C 8 H 8 ) 2– rings. The (Cp' 4 Pu III ) – anion in 2-Pu features three η 5 -Cp' rings and one η 1 -Cp' ring, which is a rare example of a formal Pu–C η 1 -bond. In addition, this study addresses the challenge of small-scale synthesis imparted by radiological and material availability of transuranium isotopes, in particular that of pure metal samples. A route to an anhydrous Pu(III) starting material from the more readily available Pu IV O 2 was developed to facilitate reproducible syntheses and allow complete spectroscopic analysis of 1-Pu and 2-Pu . Pu IV O 2 was converted to Pu III Br 3 (DME) 2 (DME = CH 3 OCH 2 CH 2 OCH 3 ) and subsequently Pu III Br 3 (THF) x , which was used to independently synthesize 1-Pu , 2-Pu , and 3-Pu .

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

DC Arc Incident Energy in Photovoltaic Systems: Methods for Evaluation

Renewable energy systems continue to be one of the fastest growing segments of the energy industry. This article focuses on the understanding of how photovoltaic (PV) technology behaves under dc arc conditions. Emphasis is placed on the electrical safety aspect of dc arc-flash incident energy (IE) evaluation. Because of the fast proliferation of PV systems and lack of formal equivalent calculation guidelines, such as IEEE 1584 for ac systems, it has been necessary to rely on different equations and models presented by various researchers over the last few years. This article discusses the behavior of PV systems under arc conditions and presents the results of the available methods to estimate the dc arc-flash IE. It provides a comparative analysis of a proposed arc-flash IE calculation method against different laboratory tests, including those performed for this article at the National Renewable Energy Laboratory (NREL). Detailed explanations are provided regarding the effect of the PV module current-voltage (I-V) and power-voltage (P-V) curves under arcing conditions. Examples of the application of the proposed calculation method to the test measurements are included.

arc discharges↗
NASA NTRS1990

Wide-angle astrometry with the Mark III stellar interferometer

Astrometric measurements made with the Mark III stellar interferometer on five nights in August-September 1988 yielded average formal 1-sigma errors for 12 FK5 stars of 6 mas in declination and 10 mas in right ascension. This improvement in precision over previously reported measurements with this instrument made in 1986 is attributable to several factors: a second 12 m baseline; oriented E-S, was added to the instrument to improve the determination of right ascension; two-color analysis was included in the data-reduction process, along with a new central-fringe identification algorithm using three spectral channels, in order to reduce atmospheric errors; thermal control was greatly improved; and changes were made to observational procedures and hardware to monitor variations in the delay offset due to residual thermal drifts. Approximately half of the new positions are within 50 mas of their FK5 positions. However, an extended series of measurements are needed to ascertain the accuracy that can be achieved by interferometry.

Shao, M.↗
DOE OSTI2021

Methods for Evaluating DC Arc Incident Energy in PV Systems: Preprint

Renewable energy systems continue to be one of the fastest growing segments of the energy industry. This paper focuses on the understanding of how photovoltaic (PV) technology behaves under dc arc conditions. Emphasis is placed on the electrical safety aspect of DC arc flash incident energy evaluation. Because of the fast proliferation of PV systems and the lack of formal equivalent calculation guidelines such as IEEE 1584 for AC systems, it has been necessary to rely on different equations and models presented by various researchers over the last few years. This paper discusses the behavior of PV systems under arc conditions and presents the results of available methods to estimate the dc arc flash incident energy. This paper provides a comparative analysis of a proposed arc-flash incident energy calculation method against different laboratory tests including those performed by NREL. Detailed explanations are provided regarding the effect of PV module I-V and P-V curves under arcing conditions. Examples of the application of the proposed calculation method to the test measurements are included.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Interactive multiscale modeling to bridge atomic properties and electrochemical performance in Li-CO 2 battery design

Li-CO 2 batteries are promising energy storage systems due to their high theoretical energy density and CO 2 fixation capability, relying on reversible Li 2 CO 3 /C formation during discharge/charge cycles. Here, we present a multiscale modeling framework integrating Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties. The considered Li-CO 2 battery consists of a lithium metal anode, an ionic liquid electrolyte, and a carbon cloth cathode with Sb 0.67 Bi 1.33 Te 3 catalyst. DFT and AIMD determined the electrical conductivities of Sb 0.67 Bi 1.33 Te 3 and Li 2 CO 3 using the Kubo–Greenwood formalism and studied the CO 2 reduction mechanism on the cathode catalyst. MD simulations calculated the CO 2 diffusion coefficient, Li + transference number, ionic conductivity, and Li + solvation structure. The FEA model, parameterized with atomistic simulation data, reproduced the available experimental voltage–capacity profile at 1 mA/cm 2 and revealed spatio-temporal variations in Li 2 CO 3 /C deposition, porosity, and CO 2 concentration dependence on discharge rates in the cathode. Accordingly, Li 2 CO 3 can form large and thin film deposits, leading to dispersed and local porosity changes at 0.1 mA/cm 2 and 1 mA/cm 2 , respectively. The capacity decreases exponentially from 81,570 mAh/g at 0.1 mA/cm 2 to 6200 mAh/g at 1 mA/cm 2 , due to pore clogging from excessive discharge product deposition that limits CO 2 transport to the cathode interior. Therefore, the performance of Li-CO 2 batteries can be improved by enhancing CO 2 transport, regulating Li 2 CO 3 deposition, and optimizing cathode architecture.

Battery performance↗
DOE OSTI2025

Semiclassical transition state theory through the lens of the restricted partition function

The wide adoption of transition state theory in resolving the rates of molecular processes relies on the simplification from reducing the formal and numerical expense of dynamics by a geometric constraint. Such a reduction is at odds with the uncertainty in localization that the uncertainty principle requires. While many forms of semiclassical transition state theory (SCTST) have been aimed at addressing this challenge, a popular approach has relied on resolving the underlying phase space structure of the exact rate formula to leverage Bohr–Sommerfeld quantization. Here, the Hernandez–Miller SCTST reframed the thermal rate formula into an integral of the so-called restricted partition function (RPF) over the action associated with the reaction. The density-of-state SCTST has reframed the rate formula in terms of the instanton’s density of states (DoS). Here, we show the relationship between the RPF-SCTST and the DoS-SCTST and derive the latter from the former. In this way, we help unify these branches of SCTST and provide a clearer formalism for future advances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Analysis of faults in an N-version software experiment

The authors have conducted a large-scale experiment in N-version programming. A total of 27 versions of a program were prepared independently from the same specification at two universities. The results of executing the versions revealed that the versions were individually extremely reliable but that the number of input cases in which more than one failed was substantially more than would be expected if they were statistically independent. After the versions had been executed, the failures of each version were examined and the associated faults located. The analysis showed that in some cases the programmers made equivalent logical errors, indicating that some parts of the problem were simply more difficult than others. The authors also found cases in which apparently different logical errors yielded faults that caused statistically correlated failures, indicating that there are special cases in the input space that present difficulty in various parts of the solution. A formal model is presented to explain this phenomenon. It appears that minor differences in the software development environment would not have a major impact in reducing the incidence of faults that cause correlated failures.

Brilliant, Susan S.↗
NASA NTRS1997

Hierarchical Parallelism in Finite Difference Analysis of Heat Conduction

Based on the concept of hierarchical parallelism, this research effort resulted in highly efficient parallel solution strategies for very large scale heat conduction problems. Overall, the method of hierarchical parallelism involves the partitioning of thermal models into several substructured levels wherein an optimal balance into various associated bandwidths is achieved. The details are described in this report. Overall, the report is organized into two parts. Part 1 describes the parallel modelling methodology and associated multilevel direct, iterative and mixed solution schemes. Part 2 establishes both the formal and computational properties of the scheme.

Padovan, Joseph↗
NASA NTRS2003

Threshold Laws for Two-Electron Ejection Processes: A Still Controversial Problem in Atomic Physics

This talk deals with collision processes of the following kind: (a) an ionizing collision of an electron with a neutral atom, (b) a photon incident of a negative ion resulting in two-electron ejection. In both cases the final state is a positive ion and two outgoing electrons, and in principle both processes should be governed by the same form of threshold law. It is generally conceded that this is one of the most difficult basic problems in nonrelativistic quantum mechanics. The standard treatment (due to Wannier) will be briefly reviewed in terms of the derivation of his well- known threshold law for the yield (Q) of positive ions vs. the excess energy (E): Q(sub w) varies as E(exp 1.127...). The derivation is a brilliant analysis based on Newton's equations, leading to the dominance of events in which the two electrons emerge on opposite sides of the residual ion with similar energies. In contrast, I will argue on the basis of quantum mechanical ideas that in the threshold limit the more likely outcome are events in which the electrons emerge with decidedly different energies, leading to a formally different (Coulomb-dipole) threshold law Q(sub CD) varies as E(1 + C sin(alpha ln(E)+mu)]/[ln(E)](exp 2). Additional aspects of that approach will be discussed . Some: experimental results will be presented, and more incisive predictions involving polarized projectiles and targets will be given.

Temkin, Aaron↗
NASA NTRS2019

Integrating Realizability Checking in FRET

Realizability (alternatively referred to as relative consistency or implementability) - checking whether a specification can be implemented by an open system - has been the subject of extensive study. Realizability can be viewed as a stronger analysis method when compared to consistency checking in that it does not only check whether the system works in some environment, but instead whether the system works in all environments. In this report, we experiment and build on the approach presented by Gacek et al. that supports checking realizability of contracts involving infinite theories using SMT solvers. In particular, we 1) extend the Formal Requirements Elicitation Tool (FRET) to support generation of Lustre contracts that can be checked for realizability with the JKind k-induction and fix point generation engines; 2) study a compositional way for checking realizability based on the notion of connected components; and 3) test our approach and the capabilities of the JKind realizability engines on a large subset of the Lockheed Martin Cyber Physical System Challenge Problems.

Kooi, David↗
DOE OSTI2020

Quantification of High-Temperature Transition Al2O3 and Their Phase Transformations

High temperature exposure of ?-Al2O3 can lead to a series of polymorphic transformations, including the formation of ?-Al2O3 and ?-Al2O3. Quantification of the microstructure in the ?/?-Al2O3 formation range represents a formidable challenge as both phases accommodate a high degree of structural disorder. In this work, we explore the use of XRD recursive stacking formalism for quantification of high temperature transition aluminas. We formulate the recursive stacking methodology for modelling of disorder in ?-Al2O3 and twinning in ?-Al2O3 and show that explicitly accounting for the disorder is necessary to reliably model the XRD patterns of high temperature transition alumina. In the second part, we use the recursive stacking approach to study phase transformation during high temperature (1050 ºC) treatment. We show that the two different intergrowth modes of ?-Al2O3 have different transformation characteristics, and that a significant portion of ?-Al2O3 is stabilized with ?-Al2O3 even after prolonged high-temperature exposures. In discussions, we outline the limitation of the current XRD approach and discuss a possible multimodal XRD and NMR approach which can improve analysis of complex transition aluminas. This work was performed in the Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOEs Office of Biological and Environmental Research and located at PNNL. The work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

Kovarik, Libor↗
DOE OSTI2025

Joint Factorization of QCD and QED Radiation in Lepton-Hadron Scattering

The factorization theorem plays an important role in the analysis of high energy quantum chromodynamic (QCD) processes, separating the nonperturbative hadronic interaction into the universal parton distribution functions (PDFs) and fragmentation functions (FFs) and the process-dependent interactions into short distance perturbative calculations, with any interference power suppressed. With a virtual photon exchange, lepton-hadron deep inelastic scattering (DIS) provides an electromagnetic hard probe for the partonic structure of colliding hadrons and has played an important role in the development of QCD factorization. However, the collision induced QED radiation can change the momentum of the exchanged but unobserved virtual photon, making the photon-hadron frame, where the factorization formalism for DIS and semi-inclusive DIS (SIDIS) was derived, ill defined. A new analogous factorization approach has been introduced to separate the leading power process-independent QED radiative contributions to the single photon exchange by introducing lepton distribution functions (LDFs) and lepton fragmentation functions (LFFs), while process-dependent effects are perturbatively calculated with large logarithms removed [J. High Energ. Phys. 2021, 157 (2021)]. These LDFs and LFFs are considered global, as they appear in many different interactions, such as e+e-, DIS and SIDIS, so data from experiments can be used to fit and describe these functions across a wide range of lepton scattering. In this work, I will apply this new hybrid factorization approach to lepton-hadron DIS and SIDIS. For DIS, I derive the NLO short distance perturbative contribution to the cross section and demonstrate the effects the QED radiation has on the cross section using this approach using the CTEQ parameterization for the QCD functions. As part of the SIDIS analysis, I study the cross-section in two different kinematic regions: (1) the scattered lepton and observed hadron are not near back-to-back, and (2) they are close to back-to-back, where collinear QCD factorization works for (1) and TMD QCD factorization for (2) while collinear QED factorization works for both. As part of this work, I show the effects on the SIDIS cross section using fixed order calculations for the unpolarized structure function by first showing the effect of the radiative corrections on the main kinematic variables, especially how the internal transverse momentum is significantly correlated to the external angular dependence, and then the unpolarized structure function (or cross section) with matching between the descriptions for low and high transverse momentum. This work will impact the calculations for predictions for data from COMPASS and various Jefferson Lab experiments.

Cammarota, Justin [Univ. of Kentucky, Lexington, K↗
NASA NTRS1987

Analysis of adaptive identifiers in the presence of unmodelled dynamics: Averaging and tuned parameters

The behavior of a standard identifier is analyzed for the case in which the plant contains additional dynamics, called unmodeled dynamics, which invalidate the known order assumption. An input richness condition is obtained that does not depend on the order of the unmmodeled dynamics to guarantee persistency of excitation (PE) of the regressor. It is shown that the PE condition leads to a BIBO stability property for the identifier. The method of averaging is used to define formally the notion of tuned parameters as the equilibrium of the identifier-averaged system. It is shown that the tuned parameters always exist and that the actual parameters converge to some neighborhood of the tuned parameters. An explicit expression is derived to calculate and interpret them as the fixed parameter values that minimize the mean-squared output error.

Mason, J. E.↗
DOE OSTI2020

The tensor t‐function: A definition for functions of third‐order tensors

Summary A definition for functions of multidimensional arrays is presented. The definition is valid for third‐order tensors in the tensor t‐product formalism, which regards third‐order tensors as block circulant matrices. The tensor function definition is shown to have similar properties as standard matrix function definitions in fundamental scenarios. To demonstrate the definition's potential in applications, the notion of network communicability is generalized to third‐order tensors and computed for a small‐scale example via block Krylov subspace methods for matrix functions. A complexity analysis for these methods in the context of tensors is also provided.

Lund, Kathryn↗
DOE OSTI2020

Comparing light-front quantization with instant-time quantization

Here in this paper we compare light-front quantization and instant-time quantization both at the level of operators and at the level of their Feynman diagram matrix elements. At the level of operators light-front quantization and instant-time quantization lead to equal light-front time commutation (or anticommutation) relations that appear to be quite different from equal instant-time commutation (or anticommutation) relations. Despite this we show that at unequal times instant-time and light-front commutation (or anticommutation) relations actually can be transformed into each other, with it only being the restriction to equal times that makes the commutation (or anticommutation) relations appear to be so different. While our results are valid for both bosons and fermions, for fermions there are subtleties associated with tip of the light cone contributions that need to be taken care of. At the level of Feynman diagrams we show for non-vacuum Feynman diagrams that the pole terms in four-dimensional light-front Feynman diagrams reproduce the widely used three-dimensional light-front on-shell Hamiltonian Fock space formulation in which the light-front energy and light-front momentum are on shell. Moreover, we show that the contributions of pole terms in non-vacuum instant-time and non-vacuum light-front Feynman diagrams are equal. However, because of circle at infinity contributions we show that this equivalence of pole terms fails for four-dimensional light-front vacuum tadpole diagrams. Then, and precisely because of these circle at infinity contributions, we show that light-front vacuum tadpole diagrams are not only nonzero, they quite remarkably are actually equal to the pure pole term instant-time vacuum tadpole diagrams. Light-front vacuum diagrams are not correctly describable by the on-shell Hamiltonian formalism, and thus not by the closely related infinite momentum frame prescription either. Thus for the light-front vacuum sector we must use the off-shell Feynman formalism as it contains information that is not accessible in the on-shell Hamiltonian Fock space approach. We show that light-front quantization is intrinsically nonlocal, and that for fermions this nonlocality is present in Ward identities. One can project fermion spinors into so-called good and bad components, and both of these components contribute in Ward identities. Central to our analysis is that the transformation from instant-time coordinates and fields to light-front coordinates and fields is a unitary, spacetime-dependent translation. Consequently, not only are instant-time quantization and light-front quantization equivalent, because of general coordinate invariance they are unitarily equivalent.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

An Assessment of Global Positioning System Velocity Uncertainty in California

We analyze data from 580 continuous global positioning system (GPS) stations in California to quantify differences in published velocity estimates from five analysis centers. Horizontal and vertical rates for individual stations can differ up to 5 mm/yr, with systematic differences in some areas comparable to deformation rates. Published velocity uncertainties vary between analysis centers and are systematically underreported in the horizontal relative to empirical uncertainties calculated from the scatter of analysis center velocities. In the vertical, published velocity uncertainties are both over and underreported and vary more widely between centers. An interpolated ensemble vertical velocity field shows high-subsidence regions in the Central Valley and Salton Trough have the largest empirical uncertainties, while station density has a modest impact on uncertainties. Applications that rely on subcentimeter GPS accuracy should consider the possibility that formal errors published with velocity rate estimates understate true velocity uncertainties in both the horizontal and vertical.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1982

The periodic variation of spokes in Saturn's rings

The discovery of a periodic variation in spoke activity in Saturn's rings from the analysis of Voyager images is reported. A Fourier power spectrum was computed using a data set generated by quantifying spoke activity observed on the morning (western) half of the rings in Voyager images spanning 5.5 days (about 12 Saturn rotations). A peak approximately 14 sigma above the noise in the frequency domain was found at a period of 621 + or - 22 min. Within the formal error, this value is consistent with the 639.4-min rotation period of Saturn's magnetic field. Maximum spoke activity is most likely to be observed on the morning half of the rings when a particular magnetic field sector coincides with this area. This magnetic sector contains the region which is aligned with local noon at the time of the emission of the SKR (Saturn kilometric radiation). These results suggest that the fundamental period of spoke variation is that of Saturn's magnetic field, and that spoke activity is associated with the region of the field which gives rise to the SKR. Passage of this region through Saturn's shadow may play a significant role in the creation and/or rejuvenation of spokes.

Porco, C. C.↗
NASA NTRS1994

Automated Test Environment for a Real-Time Control System

An automated environment with hardware-in-the-loop has been developed by Rocketdyne Huntsville for test of a real-time control system. The target system of application is the man-rated real-time system which controls the Space Shuttle Main Engines (SSME). The primary use of the environment is software verification and validation, but it is also useful for evaluation and analysis of SSME avionics hardware and mathematical engine models. It provides a test bed for the integration of software and hardware. The principles and skills upon which it operates may be applied to other target systems, such as those requiring hardware-in-the-loop simulation and control system development. Potential applications are in problem domains demanding highly reliable software systems requiring testing to formal requirements and verifying successful transition to/from off-nominal system states.

Hall, Ronald O.↗