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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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14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Data-driven Whitney forms for structure-preserving control volume analysis

Control volume analysis models physics via the exchange of generalized fluxes between subdomains. Here, we introduce a scientific machine learning framework adopting a partition of unity architecture to identify physically-relevant control volumes, with generalized fluxes between subdomains encoded via Whitney forms. The approach provides a differentiable parameterization of geometry which may be trained in an end-to-end fashion to extract reduced models from full field data while exactly preserving physics. The architecture admits a data-driven finite element exterior calculus allowing discovery of mixed finite element spaces with closed form quadrature rules. An equivalence between Whitney forms and graph networks reveals that the geometric problem of control volume learning is equivalent to an unsupervised graph discovery problem. The framework is developed for manifolds in arbitrary dimension, with examples provided for H(div) problems in $\mathbb{R}$ establishing convergence and structure preservation properties. Finally, we consider a lithium-ion battery problem where we discover a reduced finite element space encoding transport pathways from high-fidelity microstructure resolved simulations. The approach reduces the 5.89M finite element simulation to 136 elements while reproducing pressure to under 0.1% error and preserving conservation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Anyonic Membranes and Pontryagin Statistics

Anyons, unique to two spatial dimensions, underlie extraordinary phenomena such as the fractional quantum Hall effect, but their generalization to higher dimensions has remained elusive. The topology of Eilenberg-MacLane spaces constrains the loop statistics to be only bosonic or fermionic in any dimension. In this work, we introduce the novel anyonic statistics for membrane excitations in four dimensions. Analogous to the $\mathbb{Z}_N$-particle exhibiting $\mathbb{Z}_{N\times \gcd(2,N)}$ anyonic statistics in two dimensions, we show that the $\mathbb{Z}_N$-membrane possesses $\mathbb{Z}_{N\times \gcd(3,N)}$ anyonic statistics in four dimensions. Given unitary volume operators that create membrane excitations on the boundary, we propose an explicit 56-step unitary sequence that detects the membrane statistics. We further analyze the boundary theory of $(5{+}1)$D 1-form $\mathbb{Z}_N$ symmetry-protected topological phases and demonstrate that their domain walls realize all possible anyonic membrane statistics. We then show that the $\mathbb{Z}_3$ subgroup persists in all higher dimensions. In addition to the standard fermionic $\mathbb{Z}_2$ membrane statistics arising from Stiefel-Whitney classes, membranes also exhibit $\mathbb{Z}_3$ statistics associated with Pontryagin classes. We explicitly verify that the 56-step process detects the nontrivial $\mathbb{Z}_3$ statistics in 5, 6, and 7 spatial dimensions. Furthermore, in 7 and higher dimensions, the statistics of membrane excitations stabilize to $\mathbb{Z}_{2} \times \mathbb{Z}_{3}$, with the $\mathbb{Z}_3$ sector consistently captured by this process.

Abstract algebra↗
DOE OSTI2024

De-risking superhot EGS development through 3D play fairway analysis: Methodology development and application at Newberry Volcano, Oregon, USA

The DErisking Exploration for multiple geothermal Plays in magmatic ENvironments (DEEPEN) project aims to de-risk exploration of geothermal plays in magmatic systems, with a focus on superhot and supercritical geothermal systems. This article presents advancements in geoscientific assessment of superhot enhanced geothermal system (EGS) resources as part of the DEEPEN project, particularly in exploration and identification of these systems. While there exists a general consensus on key components of conventional hydrothermal systems, there has not been a prior consensus on such components for EGS, let alone superhot EGS. The DEEPEN project identified these key components for superhot EGS plays, and used them to modify the traditional geothermal play fairway analysis (PFA) approach to identify favorable areas in superhot EGS plays in 3D. This was done through modeling both favorability and uncertainty separately for each key component of a superhot EGS play, incorporating diverse 3D geoscientific datasets, including geologic features, models produced from direct observations, single inversions, and joint inversions. The PFA is applied to Newberry Volcano as a form of validation. Finally, the results appear to validate the methodology, aligning with expectations derived from conceptual modeling, and highlighting the area targeted for EGS stimulation well NWG 55-29 as favorable, and suggesting potential additional areas worthy of exploration at Newberry.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Localized material compression to correct distortion in wire arc additive manufacturing

Wire Arc Additive Manufacturing (WAAM) is an advanced manufacturing technology which utilizes welding systems to generate three dimensional geometries in a layer-by-layer fashion. Distortion or warping of a print substrate and WAAM components due to thermally induced residual stresses is an ongoing challenge limiting the widespread adoption of WAAM technologies for producing components. In this manuscript, a novel approach is described to address thermal distortion in deposited components by applying lateral compressions along the length of the deposited material. To demonstrate this method, a series of single-track walls were printed and compressed at evenly spaced intervals using a modified hydraulic cutter tool. The jaws of the tool were modified to compress material rather than to shear it. A mathematical model was developed to relate the curvature of the deposited material to the volume of compression required to eliminate this distortion. Validation of this model was performed using 3D scan data to compare the change in wall curvature induced by compression to the volume of the applied compressions. Substrate deflection was also compared against a control wall, and implementation of wall compression reduced maximum deflections by 93% across a series of four depositions and subsequent compressions. Wall cross sections were also analyzed to determine the impact of compression on material hardness and grain structure. The results demonstrate that successively placed lateral compressions can effectively control and potentially eliminate bending distortion in printed parts. This methodology can be further developed to form a robust model for correction of thermally-induced distortion in WAAM components.

Additive manufacturing↗
DOE OSTI2024

An interaction network in the polymerase active site is a prerequisite for Watson-Crick base pairing in Pol γ

The replication accuracy of DNA polymerase gamma (Pol γ) is essential for mitochondrial genome integrity. Mutation of human Pol γ arginine-853 has been linked to neurological diseases. Although not a catalytic residue, Pol γ arginine-853 mutants are void of polymerase activity. To identify the structural basis for the disease, we determined a crystal structure of the Pol γ mutant ternary complex with correct incoming nucleotide 2'-deoxycytidine 5'-triphosphate (dCTP). Opposite to the wild type that undergoes open-to-closed conformational changes when bound to a correct nucleotide that is essential for forming a catalytically competent active site, the mutant complex failed to undergo the conformational change, and the dCTP did not base pair with its Watson-Crick complementary templating residue. Our studies revealed that arginine-853 coordinates an interaction network that aligns the 3'-end of primer and dCTP with the catalytic residues. Disruption of the network precludes the formation of Watson-Crick base pairing and closing of the active site, resulting in an inactive polymerase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Plating and Stripping of Lithium Metal Stabilized by a Block Copolymer Electrolyte: Local Current Density Measurement and Modeling

Here, plating and stripping of lithium protrusions in lithium metal symmetric cells containing a solid block copolymer electrolyte was studied as a function of time in 3D using time-resolved X-ray tomography. These measurements enabled determination of the spatial variation in current densities at the plating and stripping electrodes. The initial interelectrode distance was 27 μm. Correlation functions were calculated to reveal the relationships between current densities at the two electrodes and local electrolyte thickness. Current densities at opposing electrode locations during protrusion growth is uncorrelated until the local interelectrode distance decreases to less than 6 μm, just before the cell shorts. Mass balance was used to determine the area from which lithium ions that form a protrusion were stripped. Computational modeling of the plating and stripping process reveals the interplay between electrochemical and mechanical driving forces and their effect on nonuniform current distribution. Model predictions were compared with experiments without resorting to any adjustable parameters. The computed correlation functions were in qualitative agreement with experiments. Finally, the model was used to calculate contour plots of electrochemical potential within the electrolyte, shedding light on how geometry, salt concentration, interelectrode distance, and mechanical stress influence local rates of electrochemical reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ion transport and ultra-efficient osmotic power generation in boron nitride nanotube porins

Nanotube porins form transmembrane nanomaterial-derived scaffolds that mimic the geometry and functionality of biological membrane channels. We report synthesis, transport properties, and osmotic energy harvesting performance of another member of the nanotube porin family: boron nitride nanotube porins (BNNTPs). Cryo–transmission electron microscopy imaging, liposome transport assays, and DNA translocation experiments show that BNNTPs reconstitute into lipid membranes to form functional channels of ~2-nm diameter. Ion transport studies reveal ion conductance characteristics of individual BNNTPs, which show an unusual C 1/4 scaling with ion concentration and pronounced pH sensitivity. Reversal potential measurements indicate that BNNTPs have strong cation selectivity at neutral pH, attributable to the high negative charge on the channel. BNNTPs also deliver very large power density up to 12 kW/m 2 in the osmotic gradient transport experiments at neutral pH, surpassing that of other BNNT-based devices by two orders of magnitude under similar conditions. Our results suggest that BNNTPs are a promising platform for mass transport and osmotic power generation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Solidification and crystallographic texture modeling of laser powder bed fusion Ti-6Al-4V using finite difference-monte carlo method

Laser powder bed fusion (LPBF) additive manufacturing makes near-net-shaped parts with reduced material cost and time, rising as a promising technology to fabricate Ti-6Al-4V, a widely used titanium alloy in aerospace and medical industries. However, LPBF Ti-6Al-4V parts produced with 67° rotation between layers, a scan strategy commonly used to reduce microstructure and property inhomogeneity, have varying grain morphologies and weak crystallographic textures that change depending on processing parameters. Here, this study predicts LPBF Ti-6Al-4V solidification at three energy levels using a finite difference-Monte Carlo method and validates the simulations with large-area electron backscatter diffraction (EBSD) scans. The developed model accurately shows that a <001> texture forms at low energy and a <111> texture occurs at higher energies parallel to the build direction but with a lower strength than the textures observed from EBSD. A validated and well-established method of combining spatial correlation and general spherical harmonics representation of texture is developed to calculate a difference score between simulations and experiments. The quantitative comparison enables effective fine-tuning of nucleation density (N 0 ) input, which shows a nonlinear relationship with increasing energy level. Future improvements in texture prediction code and a more comprehensive study of N 0 with different energy levels will further advance the optimization of LPBF Ti-6Al-4V components. These developments contribute a novel understanding of crystallographic texture formation in LPBF Ti-6Al-4V, the development of robust model validation and calibration pipeline methodologies, and provide a platform for mechanical property prediction and process parameter optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A conserved chaperone protein is required for the formation of a noncanonical type VI secretion system spike tip complex

Type VI secretion systems (T6SSs) are dynamic protein nanomachines found in Gram-negative bacteria that deliver toxic effector proteins into target cells in a contact-dependent manner. Prior to secretion, many T6SS effector proteins require chaperones and/or accessory proteins for proper loading onto the structural components of the T6SS apparatus. However, despite their established importance, the precise molecular function of several T6SS accessory protein families remains unclear. In this study, we set out to characterize the DUF2169 family of T6SS accessory proteins. Using gene co-occurrence analyses, we find that DUF2169-encoding genes strictly co-occur with genes encoding T6SS spike complexes formed by valine-glycine repeat protein G (VgrG) and DUF4150 domains. Although structurally similar to Pro-Ala-Ala-Arg (PAAR) domains, “PAAR-like” DUF4150 domains lack PAAR motifs and instead contain a conserved PIPY motif, leading us to designate them PIPY domains. Next, we present both genetic and biochemical evidence that PIPY domains require a cognate DUF2169 protein to form a functional T6SS spike complex with VgrG. This contrasts with canonical PAAR proteins, which bind VgrG on their own to form functional spike complexes. By solving the first crystal structure of a DUF2169 protein, we show that this T6SS accessory protein adopts a novel protein fold. Furthermore, biophysical and structural modeling data suggest that DUF2169 contains a dynamic loop that physically interacts with a hydrophobic patch on the surface of its cognate PIPY domain. Based on these findings, we propose a model whereby DUF2169 proteins function as molecular chaperones that maintain VgrG–PIPY spike complexes in a secretion-competent state prior to their export by the T6SS apparatus.

DUF2169↗
DOE OSTI2024

Observing low-altitude features in ozone concentrations in a shoreline environment via uncrewed aerial systems

Abstract. Ozone is a pollutant formed in the atmosphere by photochemical processes involving nitrogen oxides (NOx) and volatile organic compounds (VOCs) when exposed to sunlight. Tropospheric boundary layer ozone is regularly measured at ground stations and sampled infrequently through balloon, lidar, and crewed aircraft platforms, which have demonstrated characteristic patterns with altitude. Here, to better resolve vertical profiles of ozone within the atmospheric boundary layer, we developed and evaluated an uncrewed aircraft system (UAS) platform for measuring ozone and meteorological parameters of temperature, pressure, and humidity. To evaluate this approach, a UAS was flown with a portable ozone monitor and a meteorological temperature and humidity sensor to compare to tall tower measurements in northern Wisconsin. In June 2020, as a part of the WiscoDISCO20 campaign, a DJI M600 hexacopter UAS was flown with the same sensors to measure Lake Michigan shoreline ozone concentrations. This latter UAS experiment revealed a low-altitude structure in ozone concentrations in a shoreline environment showing the highest ozone at altitudes from 20–100 m a.g.l. These first such measurements of low-altitude ozone via a UAS in the Great Lakes region revealed a very shallow layer of ozone-rich air lying above the surface.

Meteorology & Atmospheric Sciences↗
DOE OSTI2024

Mixing of the Connecticut River Plume During Ambient Flood Tides: Spatial Heterogeneity and Contributions of Bottom–Generated and Interfacial Mixing

The Connecticut River plume is influenced by energetic ambient tides in the Long Island Sound receiving waters. The objectives of this modeling study are (a) characterizing the spatial heterogeneity of turbulent buoyancy fluxes, (b) partitioning turbulent buoyancy fluxes into bottom-generated and interfacial shear contributions, and (c) quantifying contributions to plume-integrated mixing within the tidal plume. The plume formed during ambient flood tides under low river discharge, spring tides, and no winds is analyzed. Turbulent buoyancy fluxes (B) and depth-integrated B through the plume (Bd) are characterized by pronounced spatial heterogeneity. Strong mixing (Bd ~ 10 –5 -10 –4 m 3 /s 3 ) occurs near the mouth, in the nearfield plume turning region, over shoals, and nearshore shallow areas. Low to moderate mixing (Bd ~ 10 –8 -10 –6 m 3 /s 3 ) occupies half the plume. Buoyancy fluxes are first partitioned based on the depth of the shear stress minimum between plume-generated and bottom-generated shear maxima. Four other tested partitioning methods are based on open channel flow and stratified shear flow parameterizations. Interfacial and bottom-generated shear contribute to different areas of intense and moderate mixing. All methods indicate a significant plume mixing role for bottom-generated mixing, but interfacial mixing is a bigger contributor. Plume-integrated total and interfacial mixing peak at max ambient flood and the timing of peak bottom-generated mixing varies among partitioning methods. Two-thirds of the mixing occurs in concentrated intense mixing areas. A parameter space with the ambient tidal Froude number and plume thickness to depth ratio as axes indicates many tidally modulated plumes are moderately to dominantly influenced by bottom-generated tidal mixing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Alaska Hydrogen Opportunities Report

This inaugural report on Alaska's hydrogen energy opportunities introduces key themes for developing a hydrogen economy in Alaska, establishes a baseline understanding of Alaska's infrastructure and resources relevant to hydrogen, and contextualizes this baseline in terms of national and global initiatives focused on hydrogen. This report could be further developed into a hydrogen roadmap or a statewide hydrogen strategy in the future. The driving group behind this report, the Alaska Hydrogen Working Group, was formed in 2022 to address the increasing interest in hydrogen energy opportunities in Alaska. As of December 2023, there were nearly 200 members representing industry, government, academia, communities, tribal entities, and interested citizens from both inside and outside Alaska. Since its inception, the group has met monthly to discuss issues of interest and to share insights and questions. One task is to synthesize Alaska's hydrogen energy opportunities and potential into a report. This task not only reflects grassroots interest but also responds to objectives outlined in Alaska Statewide: Comprehensive Economic Development Strategy 2022-2027 (Alaska Department of Commerce, Community, and Economic Development, 2022), one of which is to develop and implement a hydrogen roadmap for Alaska. The goals of this report are to enhance knowledge and information sharing, spur innovation and investment that could help transform Alaska's energy systems, and identify economic and workforce development opportunities across the state. Following the elements of the hydrogen economy outlined in the U.S. National Clean Hydrogen Strategy and Roadmap, published in June 2023, this report explores the production, storage/delivery, and end-use options in evolving markets for Alaska, both within and outside the state. It also outlines key opportunities to identify and develop infrastructure investments, policy and regulatory frameworks, future research and demonstration priorities, economic and investment considerations, and workforce programs. These goals and opportunities are intended to support a statewide hydrogen energy economy that is equitable, diverse, environmentally just, and supportive of Indigenous rights and value systems.

08 HYDROGEN↗
DOE OSTI2024

Phase field-volumetric lattice Boltzmann model of ion uptake in porous nuclear waste form materials under continuous flow

The flow field within the mesopores of sorbent particles plays a crucial role in radionuclide diffusion and ion uptake kinetics, thus, impacting the overall performance of porous nuclear waste form materials. To fundamentally understand the influence of microstructures and material properties on the radionuclide absorption and retention processes requires a coupled multi-physics model that considers the advection and diffusion within the flow field, the reaction at liquid-solid interfaces, and finally, the solid-state diffusion within a complex nanoporous medium. Here, this study employs the volumetric lattice Boltzmann method (VLBM) to accurately and efficiently calculate the steady state velocity field inside the mesopores of sorbent particles. The obtained velocity field is then utilized to calculate the advection of ions in the steady flow. A phase field (PF) model of ion uptake is used to describe the reaction occurring at the solid-liquid interface and diffusion inside the porous medium. The integrated PF-VLBM model is verified in terms of the mass conservation and numerical efficiency and validated qualitatively with experimental observation data. Then, it is applied to study the influence of thermodynamic and kinetic properties, as well as flow field conditions on the ion uptake kinetics. The numerical results demonstrate that the ion uptake kinetics in porous particles has three distinct stages, which is in agreement with the observations in continuous flow experiments. In the first stage, the kinetics is predominantly controlled by the flow field and ion diffusivity in the liquid phase. The kinetics in the second stage is primarily governed by ion diffusivity in the solid phase. In the third stage the system reaches a dynamic equilibrium with a net zero uptake flux at the interface. It is also found that porous structures significantly affect the efficiency and capacity of ion uptake. The simulation results can help to understand the physics behind the observed ion uptake kinetics in experiments and to facilitate the development of constitutive equations that can account for heterogeneous microstructures in engineering performance codes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗