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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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NASA NTRS1966

Some Observations on Exhaust Recirculation from Clustered Rocket Nozzles

A short-duration rocket testing technique which exactly duplicates the combustion flows of multi-engine rocket boosters at high altitudes is described. The application of this technique to the investigation of the reverse flow characteristics of a 4-engine rocket cluster model is discussed. The use of a comparatively new diagnostic tool, the electron beam density probe, in mapping the recirculating flow field of a rocket cluster is described and experimental density results presented. Finally, the use of a reflection plane for the examination of reverse flow phenomena, whereby a plane of symmetry is replaced by a solid surface on which measurements may be made,is evaluated and experimental data presented.

Hendershot, K. C.↗

DOE OSTI2014

The effects of structure anisotropy on lensing observables in an exact general relativistic setting for precision cosmology

The study of relativistic, higher order, and nonlinear effects has become necessary in recent years in the pursuit of precision cosmology. We develop and apply here a framework to study gravitational lensing in exact models in general relativity that are not restricted to homogeneity and isotropy, and where full nonlinearity and relativistic effects are thus naturally included. We apply the framework to a specific, anisotropic galaxy cluster model which is based on a modified NFW halo density profile and described by the Szekeres metric. We examine the effects of increasing levels of anisotropy in the galaxy cluster on lensing observables like the convergence and shear for various lensing geometries, finding a strong nonlinear response in both the convergence and shear for rays passing through anisotropic regions of the cluster. Deviation from the expected values in a spherically symmetric structure are asymmetric with respect to path direction and thus will persist as a statistical effect when averaged over some ensemble of such clusters. The resulting relative difference in various geometries can be as large as approximately 2%, 8%, and 24% in the measure of convergence (1−κ) for levels of anisotropy of 5%, 10%, and 15%, respectively, as a fraction of total cluster mass. For the total magnitude of shear, the relative difference can grow near the center of the structure to be as large as 15%, 32%, and 44% for the same levels of anisotropy, averaged over the two extreme geometries. The convergence is impacted most strongly for rays which pass in directions along the axis of maximum dipole anisotropy in the structure, while the shear is most strongly impacted for rays which pass in directions orthogonal to this axis, as expected. The rich features found in the lensing signal due to anisotropic substructure are nearly entirely lost when one treats the cluster in the traditional FLRW lensing framework. These effects due to anisotropic structures are thus likely to impact lensing measurements and must be fully examined in an era of precision cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Combinatorial DNA Damage Pairing Model Based on X-Ray-Induced Foci Predicts the Dose and LET Dependence of Cell Death in Human Breast Cells

In contrast to the classic view of static DNA double-strand breaks (DSBs) being repaired at the site of damage, we hypothesize that DSBs move and merge with each other over large distances (m). As X-ray dose increases, the probability of having DSB clusters increases as does the probability of misrepair and cell death. Experimental work characterizing the X-ray dose dependence of radiation-induced foci (RIF) in nonmalignant human mammary epithelial cells (MCF10A) is used here to validate a DSB clustering model. We then use the principles of the local effect model (LEM) to predict the yield of DSBs at the submicron level. Two mechanisms for DSB clustering, namely random coalescence of DSBs versus active movement of DSBs into repair domains are compared and tested. Simulations that best predicted both RIF dose dependence and cell survival after X-ray irradiation favored the repair domain hypothesis, suggesting the nucleus is divided into an array of regularly spaced repair domains of ~;;1.55 m sides. Applying the same approach to high-linear energy transfer (LET) ion tracks, we are able to predict experimental RIF/m along tracks with an overall relative error of 12percent, for LET ranging between 30 350 keV/m and for three different ions. Finally, cell death was predicted by assuming an exponential dependence on the total number of DSBs and of all possible combinations of paired DSBs within each simulated RIF. Relative biological effectiveness (RBE) predictions for cell survival of MCF10A exposed to high-LET showed an LET dependence that matches previous experimental results for similar cell types. Overall, this work suggests that microdosimetric properties of ion tracks at the submicron level are sufficient to explain both RIF data and survival curves for any LET, similarly to the LEM assumption. Conversely, high-LET death mechanism does not have to infer linear-quadratic dose formalism as done in the LEM. In addition, the size of repair domains derived in our model are based on experimental RIF and are three times larger than the hypothetical LEM voxel used to fit survival curves. Our model is therefore an alternative to previous approaches that provides a testable biological mechanism (i.e., RIF). In addition, we propose that DSB pairing will help develop more accurate alternatives to the linear cancer risk model (LNT) currently used for regulating exposure to very low levels of ionizing radiation.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1976

Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfaces

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of first-row atoms on Ni(100) surfaces are presented. Energy levels and ground-state charge distributions are given for XNi5 clusters with the adatom X = H, C, N, O located in C4V symmetry at a fixed height of 2.0 au above the surface. The variation of properties with height was studied in detail for the case of oxygen. Theoretical results compare rather well with experimental photoelectron and energy-loss data. Local-densities-of-states diagrams are used to clarify the interaction between adsorbate levels and metal conduction bands.

Ellis, D. E.↗

NASA NTRS1984

The nature of the metal-CO interaction and bonding

The adsorption of CO on metal surfaces is represented by molecular orbital cluster models of CO at an on top site and adsorbed normal to the surface carbon end down. Ab initio SCF and MCSCF calculations are performed for several clusters. The new constrained space orbital variation CSOV approach is used to analyze the bonding and to compare CO adsorption on Al, representative of sp metals, with that on Cu, representative of transition metals. There is a large repulsion between the superposed free CO and metal charge distributions which is considerably smaller for Cu than for Al because there are fewer valence sigma electrons for Cu than for Al. The CSOV analysis shows that the metal to CO pi donation is much more important than the CO to metal sigma donation. It is also shown that for Cu, the d pi contribution to the metal pi donation is larger than the valence 4p pi contribution. The d pi donation is compared between Fe, Ni, and Cu and this donation and the metal-CO interaction are found to be different in the order Fe greater than Ni greater than Cu.

Bagus, P. S.↗

DOE OSTI2018

Complex magnetic order in nickelate slabs

Here, magnetic ordering phenomena have a profound influence on the macroscopic properties of correlated-electron materials, but their realistic prediction remains a formidable challenge. An archetypical example is the ternary nickel oxide system RNiO 3 (R = rare earth), where the period-four magnetic order with proposals of collinear and non-collinear structures and the amplitude of magnetic moments on different Ni sublattices have been subjects of debate for decades. Here we introduce an elementary model system—NdNiO 3 slabs embedded in a non-magnetic NdGaO 3 matrix—and use polarized resonant X-ray scattering (RXS) to show that both collinear and non-collinear magnetic structures can be realized, depending on the slab thickness. The crossover between both spin structures is correctly predicted by density functional theory and can be qualitatively understood in a low-energy spin model. We further demonstrate that the amplitude ratio of magnetic moments in neighbouring NiO 6 octahedra can be accurately determined by RXS in combination with a correlated double cluster model. Targeted synthesis of model systems with controlled thickness and synergistic application of polarized RXS and ab initio theory thus provide new perspectives for research on complex magnetism, in analogy to two-dimensional materials created by exfoliation.

25 ENERGY STORAGE↗

NASA NTRS2013

Mixture-Tuned, Clutter Matched Filter for Remote Detection of Subpixel Spectral Signals

Mapping localized spectral features in large images demands sensitive and robust detection algorithms. Two aspects of large images that can harm matched-filter detection performance are addressed simultaneously. First, multimodal backgrounds may thwart the typical Gaussian model. Second, outlier features can trigger false detections from large projections onto the target vector. Two state-of-the-art approaches are combined that independently address outlier false positives and multimodal backgrounds. The background clustering models multimodal backgrounds, and the mixture tuned matched filter (MT-MF) addresses outliers. Combining the two methods captures significant additional performance benefits. The resulting mixture tuned clutter matched filter (MT-CMF) shows effective performance on simulated and airborne datasets. The classical MNF transform was applied, followed by k-means clustering. Then, each cluster s mean, covariance, and the corresponding eigenvalues were estimated. This yields a cluster-specific matched filter estimate as well as a cluster- specific feasibility score to flag outlier false positives. The technology described is a proof of concept that may be employed in future target detection and mapping applications for remote imaging spectrometers. It is of most direct relevance to JPL proposals for airborne and orbital hyperspectral instruments. Applications include subpixel target detection in hyperspectral scenes for military surveillance. Earth science applications include mineralogical mapping, species discrimination for ecosystem health monitoring, and land use classification.

Thompson, David R.↗

NASA NTRS1989

Using X-ray absorption lines to determine the distances to clusters of galaxies

The stronger resonant X-ray lines from the intracluster gas should be observable as absorption lines in the spectrum of an X-ray emitting background quasar. The equivalent widths of the strongest absorption lines in a set of model clusters with typical parameters are calculated, and the strongest lines are found to have equivalent widths of several eV. By comparing the equivalent width of such a line and the flux from the same line seen in emission, the distance to the cluster can be directly determined, independent of the standard extragalactic distance scale. A method of analyzing the X-ray absorption and emission measurements is presented, and the effects of resonant scattering on the distances are discussed.

Sarazin, Craig L.↗

NASA NTRS1994

The dynamical evolution of poor clusters of galaxies: Growth and properties of the first-ranked galaxy

We report N-body simulations of the dynamical evolution of isolated clusters of 50 galaxies containing a dark matter component that comprises 90% of the cluster mass. For our adopted physical scaling, the line-of-sight velocity dispersion of the cluster is 310 km/s and the initial core radius is 250 kpc. Our results are applicable to (1) present-day poor clusters, (2) the small systems that may have merged to produce present-day rich clusters, and (3) virialized subclumps within larger systems, in between major substructure merger events. We have evolved a total of 10 cluster models, using N = 40,000 particles per model. The models are fully self-consistent in that each galaxy is represented as an extended structure containing many particles and the gravitational potential arises from the particles alone. Dark matter is apportioned between the galaxy halos and a smoothly distributed common group halo, the intracluster background (ICB). The percentage of cluster mass initially in the ICB, Beta, is chosen to be 50, 75, or 90. Increasing Beta has the effect of removing mass from dark halos around galaxies and distributing it throughout the cluster. The initial conditions were constructed by randomly sampling a King distribution with W(sub 0) = 6. The galaxies are also King models; the masses of the galaxies follow a Schechter distribution function.

Bode, Paul W.↗

DOE OSTI2019

The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

Here, we present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the solute. A hierarchy of approximations for this model includes a linear approximation for weak electrostatic potentials, finite size of the mobile electrolyte ions, and a Stern-layer correction. Recasting the Poisson-Boltzmann equations into Euler-Lagrange equations then significantly simplifies the derivation of the free energy of solvation for these approximate models. The parameters of the model are either fit directly to experimental observables-e.g., the finite ion size-or optimized for agreement with experimental results. Experimental data for this optimization are available in the form of Sechenov coefficients that describe the linear dependence of the salting-out effect of solutes with respect to the electrolyte concentration. In the final part, we rationalize the qualitative disagreement of the finite ion size modification to the Poisson-Boltzmann model with experimental observations by taking into account the electrolyte concentration dependence of the Stern layer. A route toward a revised model that captures the experimental observations while including the finite ion size effects is then outlined. This implementation paves the way for the study of electrochemical and electrocatalytic processes of molecules and cluster models with accurate electronic structure methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Origin of the coverage-dependent vibrational shift for O on Ni(100)

The p(2 x 2) and c(2 x 2) coverages of O on Ni(100) are studied with a cluster model. The p(2 x 2) coverge is modeled by the addition of a single O at a fourfold site. The c(2 x 2) is modeled by the explicit inclusion of four additional O atoms. Consistent with electron-energy-loss spectroscopy results, the O-Ni vibration is 85/cm lower for the c(2 x 2) cluster than for the p(2 x 2). The height of O above the surface is 11 pm smaller for the c(2 x 2) coverage. The nature of the O-to-Ni bonding is similar for both coverages.

Bauschlicher, C. W., Jr.↗

DOE OSTI2023

Regulating Gas Transport in Molecularly Engineered Polymer Membranes (Final Technical Report)

Energy-efficient separation processes are essential for a wide range of applications ranging from clean fuels (e.g., hydrogen purification) and petroleum refining (e.g., natural gas processing) to water purification and carbon capture. Membrane-mediated separations have shown tremendous promise in providing high productivity and high separation efficiency at significantly lower energy consumption, e.g., up to 90% less energy cost than traditional thermally driven processes such as distillation. Polymeric membranes–the dominant separation membrane materials–have yet to reach their full potential due to their limitations in long-term durability (e.g., productivity loss over the period of their lifetime due to physical aging) or insufficient stability under harsh conditions (e.g., high temperature, chemically complex feeds). This research seeks to establish a new paradigm in polymer membrane material design by harnessing crosslinked model networks with well-defined yet finely tailorable microstructure to facilitate fast and selective gas transport and simultaneously enhance membrane stability. Unlike traditional randomly crosslinked polymers, which suffer from structural inconsistencies and consequently suboptimal gas separation performance, crosslinked model network membranes prepared via a precisely controlled end-linking process enables the creation of previously unattainable microstructure tunability, which, in turn, results in versatile crosslinked membranes with high separation performance that meet the needs of various challenging gas separations. Using model network framework as a fundamental tool by applying this concept in diverse polymer categories, this work has led to the development of various innovative crosslinked membrane structures such as unimodal, bimodal and clustered model networks. These advanced crosslinked polymer membranes not only demonstrate exceptional gas separation performance that significantly outperform existing randomly crosslinked membranes, but also possess excellent long-term durability and robust stability under complex operating conditions. From a fundamental perspective, results from this research provide critical mechanistic insights into gas separation in crosslinked polymer membranes, addressing key knowledge gaps and opening new avenues for membrane design to meet various separation needs. The new membrane materials produced from this research enable the use of polymeric membranes for high temperature gas separations, offering substantial energy and cost savings by eliminating the need for repeated cooling-heating cycles in industrial processes.

02 PETROLEUM↗

NASA NTRS2011

Software Testing and Verification in Climate Model Development

Over the past 30 years most climate models have grown from relatively simple representations of a few atmospheric processes to a complex multi-disciplinary system. Computer infrastructure over that period has gone from punch card mainframes to modem parallel clusters. Model implementations have become complex, brittle, and increasingly difficult to extend and maintain. Existing verification processes for model implementations rely almost exclusively upon some combination of detailed analysis of output from full climate simulations and system-level regression tests. In additional to being quite costly in terms of developer time and computing resources, these testing methodologies are limited in terms of the types of defects that can be detected, isolated and diagnosed. Mitigating these weaknesses of coarse-grained testing with finer-grained "unit" tests has been perceived as cumbersome and counter-productive. In the commercial software sector, recent advances in tools and methodology have led to a renaissance for systematic fine-grained testing. We discuss the availability of analogous tools for scientific software and examine benefits that similar testing methodologies could bring to climate modeling software. We describe the unique challenges faced when testing complex numerical algorithms and suggest techniques to minimize and/or eliminate the difficulties.

Clune, Thomas L.↗

DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗

NASA NTRS1985

Origin of the difference of the coverage-dependent vibrational shift for S on Ni(100) and O on Ni(100)

The p(2 x 2) and c(2 x 2) coverages of S on Ni(100) are studied with a cluster model. Consistent with a recent lattice-dynamics study, the chemical contribution (rigid Ni lattice) to the coverage-dependent shift of the S vibrational energy is of opposite sign to that for O. Analysis of the cluster wave functions suggests that S becomes less negatively charged with coverage, while O becomes more ionic; however, this effect is small.

Bauschlicher, C. W., Jr.↗

DOE OSTI2021

MindSynchro

This report presents the developments and results of MindSynchro project as part of DOE OE FOA 1861. DOE and Pacific Northwest National Laboratory (PNNL) have made available to FOA awardees datasets containing years of real historical data recorded from various phasor measurement units (PMUs) which are installed in three large US interconnections: Texas (IC A), Western (IC B), and Eastern (IC C). The main goal of the project, which was successfully achieved, was to develop methods for detection and identification of events which are relevant for power grid operation. Tasks performed for achieving the project goals included data exploration and pre-processing, the development and application of physics-based features, data analysis and labeling based on unsupervised learning approaches, training and testing of DSSL models for classification of events which are relevant for power grid operation, and deployment of solutions to cloud environments. The methods developed in the project can potentially provide relevant benefits to power grid asset owners/operators in general in terms of situational awareness. Two main types of outcomes can be provided by these tools: Identification of specific relevant power grid event types: Semi-supervised ML methods developed in the project can adequately employ not only the relatively scarce labeled data but also the large amount of available unlabeled data to train models for detection of specific event types. Such methods enable the application of trained models for the detection of events in a population of PMUs much larger than that associated to the labeled events. Support in data labeling / label validation: Labels are critical for training of models for identification of specific types of events. However, labeling large amounts of data is a manual and tedious process. This means that such process is error prone and is not scalable. Methods developed in the project, based on ensembles of clustering models, have been successfully employed for turning manual labeling into a scalable process. Accurate identification of specific relevant events can provide the operators with immediate situational awareness that could otherwise require hours or days of analysis from domain experts. We envision that such methods could be initially employed in support of post-mortem analysis of events and, as confidence is gained, they could be employed for online/real-time support, providing, among other benefits, insights for avoiding major events which could happen due to a combination of smaller ones. On the longer term, related methods could potentially be employed to improve protection and control.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Spectroscopy of A=9 hyperlithium with the $(e,e^{\prime}K^{+})$ reaction

Missing mass spectroscopy with the $(e,e^{\prime}K^{+})$ reaction was performed at JLab Hall C for the neutron rich $\Lambda$ hypernucleus $^{9}_{\Lambda}{\rm Li}$. The ground state energy was obtained to be $B_{\Lambda}^{\rm g.s.}=8.84\pm0.17^{\rm stat.}\pm0.15^{\rm sys.}~{\rm MeV}$ by using shell model calculations of a cross section ratio and an energy separation of the spin doublet states ($3/2^{+}_1$ and $5/2^{+}_1$). In addition, peaks that are considered to be states of [$^{8}{\rm Li}(3^{+})\otimes s_{\Lambda}=3/2^{+}_{2}, 1/2^{+}$] and [$^{8}{\rm Li}(1^{+})\otimes s_{\Lambda}=5/2^{+}_{2}, 7/2^{+}$] were observed at $E_{\Lambda}(\#2)=1.74\pm0.27^{\rm stat.}\pm0.11^{\rm sys.}~{\rm MeV}$ and $E_{\Lambda}(\#3)=3.30\pm0.24^{\rm stat.}\pm0.11^{\rm sys.}~{\rm MeV}$, respectively. The $E_{\Lambda}(\#3)$ is larger than shell model predictions by a few hundred keV, and the difference would indicate that a ${\rm ^{5}He}+t$ structure is more developed for the $3^{+}$ state than those for the $2^{+}$ and $1^{+}$ states in a core nucleus $^{8}{\rm Li}$ as a cluster model calculation suggests.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1993

Testing higher-order Lagrangian perturbation theory against numerical simulation. 1: Pancake models

We present results showing an improvement of the accuracy of perturbation theory as applied to cosmological structure formation for a useful range of quasi-linear scales. The Lagrangian theory of gravitational instability of an Einstein-de Sitter dust cosmogony investigated and solved up to the third order is compared with numerical simulations. In this paper we study the dynamics of pancake models as a first step. In previous work the accuracy of several analytical approximations for the modeling of large-scale structure in the mildly non-linear regime was analyzed in the same way, allowing for direct comparison of the accuracy of various approximations. In particular, the Zel'dovich approximation (hereafter ZA) as a subclass of the first-order Lagrangian perturbation solutions was found to provide an excellent approximation to the density field in the mildly non-linear regime (i.e. up to a linear r.m.s. density contrast of sigma is approximately 2). The performance of ZA in hierarchical clustering models can be greatly improved by truncating the initial power spectrum (smoothing the initial data). We here explore whether this approximation can be further improved with higher-order corrections in the displacement mapping from homogeneity. We study a single pancake model (truncated power-spectrum with power-spectrum with power-index n = -1) using cross-correlation statistics employed in previous work. We found that for all statistical methods used the higher-order corrections improve the results obtained for the first-order solution up to the stage when sigma (linear theory) is approximately 1. While this improvement can be seen for all spatial scales, later stages retain this feature only above a certain scale which is increasing with time. However, third-order is not much improvement over second-order at any stage. The total breakdown of the perturbation approach is observed at the stage, where sigma (linear theory) is approximately 2, which corresponds to the onset of hierarchical clustering. This success is found at a considerable higher non-linearity than is usual for perturbation theory. Whether a truncation of the initial power-spectrum in hierarchical models retains this improvement will be analyzed in a forthcoming work.

Buchert, T.↗