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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 OSTI2023

Mitigating the noise of DESI mocks using analytic control variates

In order to address fundamental questions related to the expansion history of the Universe and its primordial nature with the next generation of galaxy experiments, we need to model reliably large-scale structure observables such as the correlation function and the power spectrum. Cosmological N-body simulations provide a reference through which we can test our models, but their output suffers from sample variance on large scales. Fortunately, this is the regime where accurate analytic approximations exist. To reduce the variance, which is key to making optimal use of these simulations, we can leverage the accuracy and precision of such analytic descriptions using Control Variates (CV). The power of control variates stems from utilizing inexpensive but highly correlated surrogates of the statistics one wishes to measure. The stronger the correlation between the surrogate and the statistic of interest, the larger the variance reduction delivered by the method. We apply two control variate formulations to mock catalogs generated in anticipation of upcoming data from the Dark Energy Spectroscopic Instrument (DESI) to test the robustness of its analysis pipeline. Our CV-reduced measurements offer a factor of 5-10 improvement in the measurement error compared with the raw measurements. We explore the relevant properties of the galaxy samples that dictate this reduction and comment on the improvements we find on some of the derived quantities relevant to Baryon Acoustic Oscillation (BAO) analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Support of the Development of EPP Plus SMT Design Method (FY2020 Test Results)

Experiments in support of the development of the integrated Elastic–Perfectly Plastic (EPP) analysis and Simplified Model Test (SMT) design methodology continued in FY 2020. The previously developed single-bar SMT (SBSMT) technique was successfully extended to tubular shaped Alloy 617 specimens for evaluation of the effect of primary pressure load on SMT creep-fatigue (CF) properties at 950°C. A series of pressurized SMT tests were performed with various elastic follow-up factors and strain ranges. The results show that the primary pressure load reduces the SMT CF cycles. The reduction of SMT CF life due to primary load was found to be dependent on strain ranges, elastic follow up and test temperatures. These results are crucial for verification of the EPP strain range analysis in the EPP+SMT evaluation procedure. Additionally, hold time effect on the SMT CF life cycles is a determining factor for generating the EPP+SMT CF design curves. Lack of test data in the high cycle and low strain range region results in major uncertainty in developing the design curves. In FY2020, experiments were designed, and testing started on Alloy 617 at 950°C to fill the gap in experimental data. The on-going CF and additional SMT CF with elastic follow-up at low strain ranges will generate the information needed to verify the methods for extrapolation to long hold time and finalize the EPP+SMT design method.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Co-optimizing water-alternating-carbon dioxide injection projects using a machine learning assisted computational framework

In this report, a robust machine-learning-based computational framework that couples multi-layer neural network (MLNN) proxies and a multi-objective particle swarm optimizer (MOPSO) to design water-alternating-carbon dioxide injection (CO 2 -WAG) projects is presented. The proposed optimization protocol considers various objectives, including oil recovery and CO 2 storage volume. Expert MLNN systems are trained and employed as surrogate models of the high-fidelity compositional simulator in the optimization workflow. When multiple objective functions are considered, two approaches are employed to treat the objectives: the weighted sum method and the Pareto-front-based scheme. A field-scale implementation focusing on tertiary recovery in the Morrow B formation at Farnsworth Unit (FWU) is presented. The developed Pareto-optimal solutions indicate the maximal available oil production can be 1.64 × 10 7 barrels and maximal carbon storage can achieve 2.35 × 10 7 tons. Trade-offs factor is defined to divide the constructed Pareto front into 4 sections with the trade-off factors’ value ranges from 0.35 to 49.9. This work also compares the optimum solution found by the aggregative objective function and the solution repository covered by the Pareto front that considers the physical and operational constraints and reduces uncertainties involved by the multi-objective optimization process. Our comparison indicates multiple solutions exist to satisfy the objective criteria of the WAG design, and these results cannot be found using the traditional weighted sum method. The Pareto front solution can provide more options for project designers, but decisions regarding necessary trade-offs must be made using the solution repository to balance the project economics and CO 2 storage amount.

10 SYNTHETIC FUELS↗
DOE OSTI2021

Penetration of Fission Products Ions into Complex Solids and the Effect of Ionic Wash Methods

During washing of radiologically impacted building surfaces, penetration of radionuclide ions into complex solids associated with these surfaces may occur. This study investigates the penetration of Cs-137, Sr-85, and Eu-152 solutions into numerous common building materials and radionuclide behavior when these materials were exposed to a static bath or low-pressure flow of tap water, 0.1 M potassium chloride (KCl), and 0.5 M KCl. The decontamination efficacy and the depth profile for residual contamination were measured to determine the conditions under which applying a wash solution has benefit compared to physically removing the surface material. On asphalt, 70-80% of the radionuclides were found to be within 0.02 mm of the surface. Concrete is more porous than asphalt, and 80% of the radionuclides were within 0.2 mm of the surface for Cs-137 and Eu-152 and 50-80% for Sr-85. Water effectively removed all contaminants from hard nonporous surfaces. Finally, this paper illustrates that a wash penalty factor concept-defined as ratio of the depth at which 50% of the radioactivity is found in the washed sample divided by the depth at which 50% of radioactivity is found in the control-can serve as a way to quantify whether the wash method increases the depth at which contamination penetrates into the material and thus the material becomes more difficult to decontaminate.

building materials↗
DOE OSTI2021

How correlations change the magnetic structure factor of the kagome Hubbard model

The kagome Hubbard model (KHM) is a paradigmatic example of a frustrated two-dimensional model. While its strongly correlated regime, described by a Heisenberg model, is of topical interest due to its enigmatic prospective spin-liquid ground state, the weakly and moderately correlated regimes remain largely unexplored. Motivated by the rapidly growing number of metallic kagome materials (e.g., Mn 3 Sn, Fe 3 Sn 2 , FeSn, Co 3 Sn 2 S 2 , Gd 3 Ru 4 Al 12 , and AV 3 Sb 5 with A = K, Rb, Cs), here we study the respective regimes of the KHM by means of three complementary numerical methods: the dynamical mean-field theory, the dynamical vertex approximation, and determinant quantum Monte Carlo. In contrast to the archetypal square lattice, we find no tendencies toward magnetic ordering, as magnetic correlations remain short-range. Nevertheless, the magnetic correlations undergo a remarkable crossover as the system approaches the metal-to-insulator transition. The Mott transition itself does not affect the magnetic correlations. Our equal-time and dynamical structure factors can be used as a reference for inelastic neutron scattering experiments on the growing family of metallic kagome materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Bootstrapping 2d ϕ 4 theory with Hamiltonian truncation data

We combine the methods of Hamiltonian Truncation and the recently proposed generalisation of the S-matrix bootstrap that includes local operators to determine the two-particle scattering amplitude and the two-particle form factor of the stress tensor at s > 0 in the 2d Φ 4 theory. We use the form factor of the stress tensor at s ≤ 0 and its spectral density computed using Lightcone Conformal Truncation (LCT), and inject them into the generalized S-matrix bootstrap set-up. The obtained results for the scattering amplitude and the form factor are fully reliable only in the elastic regime. We independently construct the “pure” S-matrix bootstrap bounds (bootstrap without including matrix elements of local operators), and find that the sinh-Gordon model and its analytic continuation the “staircase model” saturate these bounds. Surprisingly, the Φ 4 two-particle scattering amplitude also very nearly saturates these bounds, and moreover is extremely close to that of the sinh-Gordon/staircase model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Six-point functions and collisions in the black hole interior

In the eternal AdS black hole geometry, we consider two signals sent from the boundaries into the black hole interior shared between the two asymptotic regions. We compute three different out-of-time-order six-point functions to quantify various properties of the collision of these signals behind the horizons: (i) We diagnose the strength of the collision by probing the two-signal state on a late time slice with boundary operators. (ii) We quantify two-sided operator growth, which provides a dual description of the signals meeting in the black hole interior, in terms of the quantum butterfly effect and quantum circuits. (iii) We consider an explicit coupling between the left and right CFTs to make the wormhole traversable and extract information about the collision product from behind the horizon. At a technical level, our results rely on the method of eikonal resummation to obtain the relevant gravitational contributions to Lorentzian six-point functions at all orders in the GN-expansion. We observe that such correlation functions display an intriguing factorization property. We corroborate these results with geodesic computations of six-point functions in two- and three-dimensional gravity.

2D Gravity↗
DOE OSTI2020

Chapter 13: A Simple Estimation of UV Irradiance Under Clear-Sky Conditions

Accelerated aging tests are designed to estimate the useful life of products in their end-use environment. There is currently no simple way to answer the age-old question: “How long should I run my weathering test to reproduce 1 year of outdoor aging?” At the very least, there is need to (1) evaluate the acceleration rate associated with each stress factor and (2) estimate the intensity of the stress factors that the products under scrutiny are exposed to in natural aging. In this chapter, a model is introduced to calculate the ratio between ultraviolet (UV) irradiance and global horizontal irradiance (GHI). This method was empirically derived from measured or simulated irradiance data and validated against outdoor observations. This ratio provides a simple way to estimate the UV dose that samples are exposed to at any outdoor location.

ENERGY PLANNING, POLICY, AND ECONOMY,OTHER INSTRUM↗
DOE OSTI2022

Cadmium isotope systematics in sedimentary carbonate: Extending the utility of the cadmium isotope palaeo-productivity proxy

The cadmium (Cd) isotope compositions of seven Holocene (<11.7 ka) carbonate sediments, including the bulk carbonate, as well as the > 140 μm (zooplankton), <63 μm and < 20 μm (phytoplankton) fractions, and individual species of foraminifera isolated from the bulk carbonate were obtained for sub-samples processed using the Cd-cleaning and Mg/Ca cleaning methods. The respective Cd isotope systematics of each carbonate archive were then compared with the Cd isotope signature within the ocean using modern seawater data. We show that a constant Cd isotope fractionation factor of -0.25 ± 0.03 ‰ (2SE, n = 4) describes the partitioning of Cd from seawater into the carbonate phase ($Δ^{114}Cd_{CdC O_3 - seawater}$), allowing for accurate reconstructions of the past seawater nutrient regime. The Cd isotope signature of the < 63 µm and < 20 µm (phytoplankton) fractions can display comparable values to those recorded in the modern surface ocean, and can be used to model the magnitude of Cd uptake and utilisation in the past ocean. Individual species of planktic and benthic foraminifera, which inhabit different depths of the water column, can provide a full surface to deep water column reconstruction of the Cd nutrient regime, while infaunal benthic foraminifera can be used to interrogate the Cd isotope systematics of sediment porewaters. Bulk sediment and the > 140 µm (zooplankton) fraction also retain important information relating to the overlying water column Cd isotope systematics and can serve as essential archives for palaeo-productivity reconstructions where the separation of individual components from the bulk sediment is not possible. This new Cd isotope palaeo-productivity toolkit can considerably aid reconstruction efforts and vastly improves the ability to quantify the role of phytoplankton in modulating carbon sequestration through transitions in Earth’s climate evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Validation of the two-region Rossi-alpha model for reflected assemblies

Nuclear criticality safety, nonproliferation and safeguards, emergency response, and stockpile stewardship utilize estimates of the k eff multiplication factor. The value of k eff cannot be directly measured, but it can be inferred from the prompt neutron period. One modality of measuring the prompt neutron period is the Rossi-alpha method, which is predicated on fitting a histogram of detection time differences due to the nonrandom temporal distribution of same-fission-chain neutrons. Recent works have developed the motivation and theory to expand traditional one-region point kinetic models resulting in one-exponential histogram fits to two-region models that result in two-exponential fits. This paper validates the new two-region model using organic scintillator measurements of copper-reflected weapons-grade plutonium (0:83 ≤ k eff ≤ 0:94) and high-density- polyethylene-reflected highly enriched uranium (0:73 ≤ k eff ≤ 0:95). Furthermore, the results show that more thermal systems have shorter prompt neutron periods in the core region due to increased induced-fission probabilities for moderated neutrons. Here, a new parameter introduced by the two- region model is also shown to be correlated to the amount of reflection, and may be used to infer assembly properties such as type and amount of reflector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Heuristics for Molten-Salt Synthesis of Single-Crystalline Ultrahigh-Nickel Layered Oxide Cathodes

In pursuit of Li-ion batteries with higher energy density, ultrahigh-nickel layered oxides are a leading candidate for next-generation cathode materials. Single-crystalline morphology offers a neat solution to the poor stability of ultrahigh-Ni cathodes; a lower active surface area mitigates electrolyte decomposition at high voltages, and the elimination of grain boundaries improves mechanical resilience and increases volumetric energy density. However, single-crystal cathodes possess their own challenges, several of which originate from synthesis at elevated temperatures meant to induce grain growth. Molten-salt synthesis is an alternative method for obtaining single crystals, accelerating grain growth through the presence of a molten flux without the need for increased temperature. Herein, we offer heuristic guidelines for molten-salt synthesis, discussing key factors for designing reaction mixtures and the necessary exploratory research for novel molten salt/cathode systems. Here, the influence of different salts and synthesis conditions on the morphology and properties of single-crystal LiNiO 2 is presented. It is found that oxidative salts, such as Li 2 O 2 and LiNO 3 , are crucial to supplementing dissolution of gaseous oxygen into the molten phase. Through these discussions, this work aims to provide a set of overarching principles for obtaining higher-quality single-crystal layered oxide cathodes and engender more rigorous and impactful investigation into their fundamental nature and applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Mitigating coherent loss in superconducting circuits using molecular self-assembled monolayers

In planar superconducting circuits, decoherence due to materials imperfections, especially two-level-system (TLS) defects at different interfaces, is a primary hurdle for advancing quantum computing and sensing applications. Traditional methods for mitigating TLS loss, such as etching oxide layers at metal and substrate interfaces, have proven to be inadequate due to the persistent challenge of oxide regrowth. In this work, we introduce a novel approach that employs molecular self-assembled monolayers (SAMs) to chemically bind at different interfaces of superconducting circuits. This technique is specifically tested here on coplanar waveguide (CPW) resonators, in which this method not only impedes oxide regrowth after surface etching but can also tailors the dielectric properties at different resonators interfaces. The deployment of SAMs results in a consistent improvement in the measured quality factors across multiple resonators, surpassing those with only oxide-etched resonators. The efficiency of our approach is supported by microwave measurements of multiple devices conducted at millikelvin temperatures and correlated with detailed X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) characterizations of SAM-passivated resonators. The compatibility of SAMs materials with the established fabrication techniques offers a promising route to improve the performance of superconducting quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Large Angle Rocking Beam Electron Diffraction Utilizing Electron Direct Detector

Electron diffraction of a crystal is fundamentally a function of the potential of that crystal. The intensity of electron diffraction patterns is, as a result, sensitive to the charge density of atoms and bonding inside crystals. Experimentally, the traditional method to probe this information is quantitative Convergent Beam Electron Diffraction (CBED). Quantitative CBED or QCEBD is a method which uses dynamic diffraction theory to quantify CBED intensities and to extract information about crystal structure and bonding. The sensitivity of dynamical scattering is leveraged to measure crystal symmetry and crystal structure factors. At its limit, electron structure factors are measured at high accuracy allowing access to chemical bonding information, which corroborate theoretical calculations through multipole model refinements of the experimental charge density. The primary limit to QCBED is the requirement of a non-overlapping convergent beam. This subsequently limits QCBED to crystals with small unit cells which are stable under the focused probe.

Busch, Robert↗
DOE OSTI2022

Second-order magnetic responses in quantum magnets: Magnetization under ac magnetic fields

Here we investigate second-order magnetic responses of quantum magnets against ac magnetic fields. We focus on the case where the z component of the spin is conserved in the unperturbed Hamiltonian and the driving field is applied in the xy plane. We find that linearly polarized driving fields induce a second-harmonic response, while circularly polarized fields generate only a zero-frequency response, leading to a magnetization with a direction determined by the helicity. Employing an unbiased numerical method, we demonstrate the nonlinear magnetic effect driven by the circularly polarized field in the XXZ model and show that the magnitude of the magnetization can be predicted by the dynamical spin structure factor in the linear response regime.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Monolithic Multigrid for a Reduced-Quadrature Discretization of Poroelasticity

Advanced finite-element discretizations and preconditioners for models of poroelasticity have attracted significant attention in recent years. The equations of poroelasticity offer significant challenges in both areas, due to the potentially strong coupling between unknowns in the system, saddle-point structure, and the need to account for wide ranges of parameter values, including limiting behavior such as incompressible elasticity. This paper was motivated by an attempt to develop monolithic multigrid preconditioners for the discretization developed in [C. Rodrigo et al., Comput. Methods App. Mech. Engrg, 341 (2018), pp. 467--484]; we show here why this is a difficult task and, as a result, we modify the discretization in [Rodrigo et al.] through the use of a reduced-quadrature approximation, yielding a more “solver-friendly” discretization. Local Fourier analysis is used to optimize parameters in the resulting monolithic multigrid method, allowing a fair comparison between the performance and costs of methods based on Vanka and Braess--Sarazin relaxation. Further, numerical results are presented to validate the local Fourier analysis predictions and demonstrate efficiency of the algorithms. Finally, a comparison to existing block-factorization preconditioners is also given.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Status on 12 C + 12 C fusion at deep subbarrier energies: impact of resonances on astrophysical S * factors

Since the discovery of molecular resonances in 12 C + 12 C in the early sixties a great deal of research work has been undertaken to study α-clustering and resonant effects of the fusion process at sub-Coulomb barrier energies. The modified astrophysical S* factors of 12 C + 12 C fusion have been extracted from direct fusion measurements at deep sub-barrier energies near the Gamow window. They were also obtained by the indirect Trojan horse method (THM). A comparison of direct measurements and the THM, which elucidates problems in the analysis of the THM, is discussed in this Letter to the Editor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

HERON

HERON is a modeling toolset and plugin for RAVEN to accelerate stochastic technoeconomic assessment of the economic viability of various grid-energy system configurations, especially with application to electrical grids and integrated energy systems (IES). The frameworks enabling this toolset are INL's RAVEN and its TEAL plugin. The toolset includes automated RAVEN workflow generation tools for performing stochastic analysis and optimization driven by technoeconomic factors. The workflows generated employ RAVEN for parametric or optimizing study of grid component characteristics, and again for stochastic sampling of regulated and deregulated markets, load, and weather histories. The toolset further provides methods for economically-optimal dispatch of system components given the stochastic samples of market, load, and weather histories. The toolset allows assembling of existing and new models through the RAVEN interface to the Modelica process modeling language.

Talbot, PaulW↗