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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Conservative discontinuous Galerkin interpolation: Sheared boundary conditions

Local studies of accretion disks and laboratory magnetized plasmas employ analytical coordinate mappings that introduce sheared boundary conditions (BCs). Here, we present a discontinuous Galerkin (DG) algorithm to apply such BCs based on projections and quadrature-free integration. The procedure is high-order accurate, preserves moments exactly and works in multiple dimensions. Tests of increasing complexity are provided, beginning with translations of one and two dimensional fields, followed by 3D and 5D simulations with sheared (twist-shift) BCs. Results show that the algorithm is (p + 1)-order accurate in the DG representation and (p + 2) -order accurate in the cell averages, with p being the order of the polynomial basis. Quantification of the algorithm's hyperdiffusion and discussion of aliasing errors are given. This technique enables conservative local simulations of plasma turbulence with DG, not possible until now.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Atomic resolution scanning transmission electron microscopy at liquid helium temperatures for quantum materials

Fundamental quantum phenomena in condensed matter, ranging from correlated electron systems to quantum information processors, manifest their emergent characteristics and behaviors predominantly at low temperatures. This necessitates the use of liquid helium (LHe) cooling for experimental observation. Atomic resolution scanning transmission electron microscopy combined with LHe cooling (cryo-STEM) provides a powerful characterization technique to probe local atomic structural modulations and their coupling with charge, spin and orbital degrees-of-freedom in quantum materials. However, achieving atomic resolution in cryo-STEM is exceptionally challenging, primarily due to sample drifts arising from temperature changes and noises associated with LHe bubbling, turbulent gas flow, etc. In this work, we demonstrate atomic resolution cryo-STEM imaging at LHe temperatures using a commercial side-entry LHe cooling holder. Firstly, we examine STEM imaging performance as a function of He gas flow rate, identifying two primary noise sources: He-gas pulsing and He-gas bubbling. Secondly, we propose two strategies to achieve low noise conditions for atomic resolution STEM imaging: either by temporarily suppressing He gas flow rate using the needle valve or by acquiring images during the natural warming process. Lastly, we show the applications of image acquisition methods and image processing techniques in investigating structural phase transitions in Cr 2 Ge 2 Te 6 , CuIr 2 S 4 , and CrCl 3 . In conclusion, our findings represent an advance in the field of atomic resolution electron microscopy imaging for quantum materials and devices at LHe temperatures, which can be applied to other commercial side-entry LHe cooling TEM holders.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF

Block-localized wave function is a useful method for optimizing constrained determinants. In this article, we extend the generalized block-localized wave function technique to relativistic two-component framework. Optimization of excited state determinants for two-component wave functions presents a unique challenge because the excited state manifold is often quite dense with degenerate states. Furthermore, we test the degree to which certain symmetries result naturally from the ΔSCF optimization such as time reversal symmetry and symmetry with respect to the total angular momentum operator on a series of atomic systems. Variational optimizations may often break symmetry in order to lower the overall energy, just as unrestricted Hartree-Fock breaks spin symmetry. Overall, we demonstrate that time reversal symmetry is roughly maintained when using Hartree-Fock, but less so when using Kohn-Sham density functional theory. Additionally, maintaining total angular momentum symmetry appears to be system dependent and not guaranteed. Finally, we were able to trace the breaking of total angular momentum symmetry to the relaxation of core electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exploring the Microstructure-Property Relationship of Mg-Al-Mn alloys enhanced via Friction Stir Processing

Friction Stir Processing (FSP) is a solid-state thermomechanical processing technique that enables local grain refinement, densification, and homogenization of microstructure in metallic components. Here, FSP is applied to thin sheets of high-pressure die cast AM60 to address the porosity and heterogeneities inherent to the casting process. In this work, microstructure characterization is correlated to improvements in the static mechanical properties of the Mg-Al-Mn alloy system at various FSP processing conditions. Notably, there is a significant increase in the ductility and ultimate tensile stress of system following FSP. The dominant deformation mechanisms for the as-cast material and the FSP material are investigated. Finally, the fatigue life improvement is correlated to microstructure modifications that may lead to distinct behavior in crack initiation and crack propagation for the as-cast and FSP material.

Garcia, David↗
DOE OSTI2024

Aluminum/SmCo 5 composites for structural and magnetic applications

Metal-bonded magnetic composites (MBMCs) present a promising alternative to dense sintered magnets, particularly for intricate components. Compared to polymer-based bonded magnets, MBMCs have wider applicability in harsh environments. In this paper, we demonstrate a solid-state shear-based manufacturing technique to introduce localized magnetization into a paramagnetic aluminum matrix by embedding SmCo5 permanent magnet particles. Our magnetic composites display hard magnetic behavior with a coercivity of 13 kOe and a remanent magnetization of 4.32 emu/g. In addition to magnetization, we also report a 9% improvement in Young’s modulus. Despite the local temperature rise during processing, the magnetic phases didn’t decompose into unwanted phases, preserving the composite's hard magnetic properties. Creation of an interfacial metallurgical bond with the matrix ensured the suitability of the composites for structural applications. Our study investigates the mechanical, and functional properties of composites, paving the way for lightweight structural magnetic composites with a transformative potential in the aerospace, nuclear, and automotive applications. This work underscores the potential for further optimization and development to drive innovations in magnet and equipment design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring Interlayer Coupling in Few-Layer MoS 2 with Stacking Configuration

Here we manipulated the stacking configuration of a few-layer MoS 2 to investigate the impact of interlayer coupling on electrical band engineering. By simultaneously synthesizing two distinct stacking types of MoS2 islands, wedding cake (W) and spiral (S), on the same substrate, we explored layer-dependent electrical properties under identical experimental conditions. We used multiple scanning probe microscopy techniques to map local electronic properties with respect to the number of layers, stacking configurations, and local heterogeneities. First-principles calculations verified the role of distinct interlayer coupling in terms of the interlayer distance. Our findings highlight the critical role of interlayer coupling in applications of transition metal dichalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of energetic ions on edge-localized modes in tokamak plasmas

The most efficient and promising operational regime for the International Thermonuclear Experimental Reactor tokamak is the high-confinement mode. In this regime, however, periodic relaxations of the plasma edge can occur. These edge-localized modes pose a threat to the integrity of the fusion device. Here we reveal the strong impact of energetic ions on the spatio-temporal structure of edge-localized modes in tokamaks using nonlinear hybrid kinetic–magnetohydrodynamic simulations. A resonant interaction between the fast ions at the plasma edge and the electromagnetic perturbations from the edge-localized mode leads to an energy and momentum exchange. Energetic ions modify, for example, the amplitude, frequency spectrum and crash timing of edge-localized modes. The simulations reproduce some observations that feature abrupt and large edge-localized mode crashes. The results indicate that, in the International Thermonuclear Experimental Reactor, a strong interaction between the fusion-born alpha particles and ions from neutral beam injection, a main heating and fast particle source, is expected with predicted edge-localized mode perturbations. This work advances the understanding of the physics underlying edge-localized mode crashes in the presence of energetic particles and highlights the importance of including energetic ion kinetic effects in the optimization of edge-localized mode control techniques and regimes that are free of such modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Variational nonlinear WKB in the Eulerian frame

Nonlinear WKB is a multiscale technique for studying locally plane-wave solutions of nonlinear partial differential equations (PDEs). Its application comprises two steps: (1) replacement of the original PDE with an extended system separating the large scales from the small and (2) reduction of the extended system to its slow manifold. In the context of variational fluid theories with particle relabeling symmetry, nonlinear WKB in the mean Eulerian frame is known to possess a variational structure. This much has been demonstrated using, for instance, the theoretical apparatus known as the generalized Lagrangian mean. On the other hand, the variational structure of nonlinear WKB in the conventional Eulerian frame remains mysterious. By exhibiting a variational principle for the extended equations from step (1) above, here we demonstrate that nonlinear WKB in the Eulerian frame is in fact variational. Remarkably, the variational principle for the extended system admits loops of relabeling transformations as a symmetry group. Noether’s theorem therefore implies that the extended Eulerian equations possess a family of circulation invariants parameterized by S 1 . As an illustrative example, we use our results to systematically deduce a variational model of high-frequency acoustic waves interacting with a larger-scale compressible isothermal flow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Probing nanoparticle substrate interactions with synchrotron infrared nanospectroscopy: Coupling gold nanorod Fabry-Pérot resonances with SiO 2 and $h$-BN phonons

Spectroscopic interrogation of materials in the midinfrared with nanometer spatial resolution is inherently difficult due to the long wavelengths involved, reduced detector efficiencies, and limited availability of spectrally bright, coherent light sources. Technological advances are driving techniques that overcome these challenges, enabling material characterization in this relatively unexplored spectral regime. Synchrotron infrared nanospectroscopy (SINS) is an imaging technique that provides local sample information of nanoscale target specimens in an experimental energy window between 330 and 5000 cm -1 . Here, using SINS, we analyzed a series of individual gold nanorods patterned on a SiO 2 substrate and on a flake of hexagonal boron nitride. The SINS spectra reveal interactions between the nanorod photonic Fabry-Pérot resonances and the surface phonon polaritons of each substrate, which are characterized as avoided crossings. A coupled oscillator model of the hybrid system provides a deeper understanding of the coupling and provides a theoretical framework for future exploration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Embedding hard physical constraints in neural network coarse-graining of three-dimensional turbulence

In recent years, deep learning approaches have shown much promise in modeling complex systems in the physical sciences. A major challenge in deep learning of partial differential equations is enforcing physical constraints and boundary conditions. In this work, we propose a general framework to directly embed the notion of an incompressible fluid into convolutional neural networks, and apply this to coarse-graining of turbulent flow. These physics-embedded neural networks leverage interpretable strategies from numerical methods and computational fluid dynamics to enforce physical laws and boundary conditions by taking advantage the mathematical properties of the underlying equations. Here, we demonstrate results on three-dimensional fully developed turbulence, showing that this technique drastically improves local conservation of mass, without sacrificing performance according to several other metrics characterizing the fluid flow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Household Transportation Energy Affordability by Region and Socioeconomic Factors

Transportation fuel is an important component of household budgets, as 3.3% of total household expenditures are for vehicle fuel nationwide and over 50% of annual household expenditures on energy are for transportation. These average values vary geographically, and higher energy cost burdens are faced by households with lower incomes. Defining transportation energy affordability burden as the percentage of annual household income spent on vehicle fuel, this study aims to quantify affordability as a function of household characteristics and geography. Here, through analysis at the census tract level, this study (i) projects annual household vehicle miles traveled (VMT) based on demographic factors using machine-learning techniques, (ii) estimates local differences in vehicle fuel economy and fuel price, and (iii) quantifies resulting transportation energy affordability by census tract. This study found that the average burden by tract varies from 0.15% to 8%. The variation in affordability can be largely explained by income level and vehicle fuel efficiency. Suburban and rural households spend more on transportation energy compared with urban households because of the usage of less fuel-efficient vehicle technologies and higher annual VMT. Lower-income groups have a wide distribution of the percentage of income spent on transportation energy, 1.2% to 8%, whereas the range for the highest income group ($125,000+) is from 0.15% to 3.9%. This detailed transportation energy affordability analysis provides a better understanding of regional variations in household travel behavior, helps to determine where fuel-efficient vehicle technologies are more likely to be used, and improves estimates of vehicle ownership costs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Molecular Optoelectronics (Final Technical Report)

The project developed new theoretical tools for analysis of nanodevices subjected to external optical and bias driving. Traditional theoretical techniques for molecular optoelectronics are either based on kinetic schemes or utilize quasiparticle description. The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient in (usual for molecular optical spectroscopy) many body states description of the system. We developed a new technique - the Hubbard nonequilibrium Green's functions method - which allows to avoid shortcomings of standard theoretical approaches. The Hubbard NEGF was applied to analysis of experimental measurements of photoinduced current and bias-induced electroluminescence in STM molecular junctions. We also demonstrated practical usefulness of the Hubbard NEGF within newly proposed universal theory of current-induced forces for nonadiabatic molecular dynamics which generalizes celebrated Head-Gordon and Tully expression for electronic friction. Finally, following latest trends in laser techniques we studied local responses (local fluxes and local noise spectroscopy) of biased junctions as a source of information not accessible by total responses (total fluxes and noises) of the system.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Time-Lapse Vertical Seismic Profiling (VSP) for CO 2 Storage in a Depleted Oil Field in Northern Michigan

The Midwest Regional Carbon Sequestration Partnership (MRCSP) was founded in 2003 as part of the U.S. Department of Energy’s (DOE’s) Regional Carbon Sequestration Partnership initiative. Since its founding, MRCSP has made significant strides toward making CCUS a viable option for states in the region. The public/private consortium, funded through the DOE Regional Carbon Sequestration Initiative, brings together nearly 40 industry partners and 10 states. Battelle, as the project lead, oversees research, development and operations and coordinates activities among the partners. The incremental, phased approach has built a valuable knowledge base for the industry and paved the way for commercial-scale adoption of CCUS technologies. From 2008 to 2020, MRCSP Phase III focused on the development of large-scale injection projects. This report is part of a series of reports prepared under the Midwestern Regional Carbon Sequestration Partnership (MRCSP) Phase III (Development Phase). These reports summarize and detail the findings of the work conducted under the Phase III project. This report describes the Dover 33 VSP study to test the effectiveness of time-lapse Vertical Seismic Profile (VSP) for detecting and delineating a plume of more than 271,000 tonnes of CO2 injected into the Brown Niagaran and A-1 Carbonate formations within the Dover 33 reef between March 2013 and September 2016. Five 2D walkaway VSP (WVSP) source lines were acquired by SIGMA3 in September 2016 to investigate the possible time-lapse response in both P-wave and PS-wave seismic data. The data was compared to the same survey geometry acquired in March 2013 by SR2020. The seismic energy was recorded into an 80-level, three-component geophone array deployed into the Dover 1-33 well and placed just above the reef. P-wave and PS-wave reflection images were produced for each of the three source lines from both the 2013 baseline and 2016 monitor surveys. The images were then compared to look for changes in the reflectivity at and around the injection location that might indicate how the CO 2 has moved over this time period. This technique revealed several localized areas with sizable impedance differences inside the reef where CO 2 would be expected; however, a large number of similar impedance “hotspots” were also detected outside the reef in areas where injected CO 2 would not be expected. Therefore, a second analysis that involved calculating P-wave and S-wave travel time differences between the 2013 and 2016 VSPs was conducted to look for a change that could be caused by the CO 2 plume.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR)

This work is devoted to the investigation of dielectric permittivity which is influenced by electronic, ionic, and dipolar polarization mechanisms, contributing to the material’s capacity to store electrical energy. In this study, an extended dataset of 86 polymers was analyzed, and two quantitative structure–property relationship (QSPR) models were developed to predict dielectric permittivity. From an initial set of 1273 descriptors, the most relevant ones were selected using a genetic algorithm, and machine learning models were built using the Gradient Boosting Regressor (GBR). In contrast to Multiple Linear Regression (MLR)- and Partial Least Squares (PLS)-based models, the gradient boosting models excel in handling nonlinear relationships and multicollinearity, iteratively optimizing decision trees to improve accuracy without overfitting. The developed GBR models showed high R2 coefficients of 0.938 and 0.822, for the training and test sets, respectively. An Accumulated Local Effect (ALE) technique was applied to assess the relationship between the selected descriptors—eight for the GB_A model and six for the GB_B model, and their impact on target property. ALE analysis revealed that descriptors such as TDB09m had a strong positive effect on permittivity, while MLOGP2 showed a negative effect. These results highlight the effectiveness of the GBR approach in predicting the dielectric properties of polymers, offering improved accuracy and interpretability.

Ascencio-Medina, Estefania↗
NASA NTRS1972

A relative performance analysis of atmospheric laser Doppler velocimeter methods.

A performance analysis is presented that compares two remote-sensing atmospheric laser Doppler velocimeter systems, one using dual-scatter and the other local-oscillator illuminating techniques. The comparison results show that there exist specific parameter ranges and conditions whereunder the performance of one of the systems is superior to that of the other. A procedure providing a quantitative basis for a judicious system selection is proposed.

Farmer, W. M.↗
NASA NTRS1974

Conical isogrid adapter structural test results. Appendix C: Cylindrical isogrid structures

Analysis techniques and data for evaluating the load carrying capabilities of cylindrical isogrid structures subjected to compression and body bending loads are presented. Structural tests were conducted on a 120-inch diameter by 37-inch long cylindrical adapter. Photographs and drawings of the flanged isogrid adapter structure are included. The subjects considered are: (1) summary of the test data resulting from structural analysis, (2) techniques for predicting local and general instability, (3) a method for predicting extended local instability, (4) the effects of basic parameter and constant variations in extended local stability analysis, and (5) evaluation of effective skin width and compression buckling of skin panels on the basis of test data.

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