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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Techno-Economic Impact of a Smart Battery Sorting System

Create analytical framework to capture costs and benefits of the automated sorting into battery recycling including the development and deployment of various types of battery recycling technologies such as pyrometallurgical, hydrometallurgical, and direct recycling. Li Industries, Inc. is a Virginia startup company focused on reinventing how lithium-ion batteries (LIBs) are recycled. Li Industries is focused on developing direct LIB recycling and automated battery sorting technologies in order to reduce the environmental impact of the LIB lifecycle. This work is to be conducted in support of the American-Made Challenges Lithium-Ion Battery Recycling Prize. Li Industries and NREL will work together to understand how novel technologies, such as those being developed by Li Industries, can impact the development and economics of the battery recycling industry. This voucher is being used to evaluate the profitability of an automated sorting system developed by Li Industries and the potential effect this increased value could have on the domestic lithium-ion battery (LIB) recycling industries in the United States. NREL has developed the Lithium-Ion Battery Resources Assessment (LIBRA) system dynamics model to project the future viability of the US LIB manufacturing and recycling industries under varying technoeconomic conditions and battery adoption scenarios over the coming decades. Additional logic was added to LIBRA to analyze the role automated sorting of recycling feedstock could play in the buildout of the industry and the impacts it has on the recovery of end-of-life (EOL) battery materials. This report summarizes the outcomes of this modeling analysis in the US context through a series of sensitivity analyses run for a range of values of a given input dimension and compared across the unsorted or automated sorting cases for LIB recycling feedstock. For greater detail on the process and analysis, the researchers are publishing a forthcoming journal article titled Techno-Economic Impact of a Smart Battery Sorting System for Lithium-Ion Battery Recycling and Mineral Recovery in the United States by Weigl, et al. In the event the article is not accepted by any currently seeking publication in academic or industry journal, it may be published by NREL. CRADA benefit to DOE, Participant, and US Taxpayer: assists laboratory in achieving programmatic scope competencies, uses the laboratory's core competencies.

25 ENERGY STORAGE↗
NASA NTRS1993

The attitude accuracy consequences of on-orbit calibration of the Extreme Ultraviolet Explorer attitude sensors by the Flight Dynamics Facility at Goddard Space Flight Center

The science mission of the Extreme Ultraviolet Explorer (EUVE) requires attitude solutions with uncertainties of 27, 16.7, 16.7 arcseconds (3 sigma) around the roll, pitch, and yaw axes, respectively. The primary input to the attitude determination process is provided by two NASA standard fixed-head star trackers (FHSTs) and a Teledyne dry rotor inertial reference unit (DRIRU) 2. The attitude determination requirements approach the limits attainable with the FHSTs and DRIRU. The Flight Dynamics Facility (FDF) at Goddard Space Flight Center (GSFC) designed and executed calibration procedures that far exceeded the extent and the data volume of any other FDF-supported mission. The techniques and results of this attempt to obtain attitude accuracies at the limit of sensor capability and the results of analysis of the factors that limit the attitude accuracy are the primary subjects of this paper. The success of the calibration effort is judged by the resulting measurement residuals and comparisons between ground- and onboard-determined attitudes. The FHST star position residuals have been reduced to less tha 4 arcsec per axis -- a value that appears to be limited by the sensor capabilities. The FDF ground system uses a batch least-squares estimator to determine attitude. The EUVE onboard computer (OBC) uses an extended Kalman filter. Currently, there are systematic differences between the two attitude solutions that occasionally exceed the mission requirements for 3 sigma attitude uncertainty. Attempts to understand and reduce these differences are continuing.

Hashmall, J.↗
DOE OSTI2022

A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs

One often observes small but measurable differences in the diffraction data measured from different crystals of a single protein. These differences might reflect structural differences in the protein and may reveal the natural dynamism of the molecule in solution. Partitioning these mixed-state data into single-state clusters is a critical step that could extract information about the dynamic behavior of proteins from hundreds or thousands of single-crystal data sets. Mixed-state data can be obtained deliberately (through intentional perturbation) or inadvertently (while attempting to measure highly redundant single-crystal data). To the extent that different states adopt different molecular structures, one expects to observe differences in the crystals; each of the polystates will create a polymorph of the crystals. After mixed-state diffraction data have been measured, deliberately or inadvertently, the challenge is to sort the data into clusters that may represent relevant biological polystates. Here, this problem is addressed using a simple multi-factor clustering approach that classifies each data set using independent observables, thereby assigning each data set to the correct location in conformational space. This procedure is illustrated using two independent observables, unit-cell parameters and intensities, to cluster mixed-state data from chymotrypsinogen (ChTg) crystals. It is observed that the data populate an arc of the reaction trajectory as ChTg is converted into chymotrypsin.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Flexibility of oxygen sublattice and hydrogen bond length predict proton mobility in ternary metal oxides

Discovery of fast proton conductors is important for advancing clean energy technologies. This requires a better understanding of proton migration mechanisms. While structural and chemical traits of ternary metal oxides have been related to proton migration barriers, lattice dynamical effects have not been resolved quantitatively. Here, in this work, we introduce a phonon-based dynamic descriptor, termed ‘‘thermal O…O fluctuation,’’ quantifying the flexibility of donor-acceptor oxide-ion pairs. This enables direct comparison of O-sublattice flexibility across diverse metal oxides. Using regression models, we ranked physical descriptors as predictors of proton mobility, finding that H-bond length and thermal O…O fluctuation were the strongest descriptors. Further analysis revealed a critical O…O spacing of 2.4 A˚ at the transition state, which is easier to reach by more flexible donor-acceptor pairs, enabling facile proton transfer. Our results demonstrate oxygen sublattice flexibility as a dynamic descriptor and provide guiding principles for enhancing proton mobility in ternary metal oxides.

diffusivity↗
DOE OSTI2025

Dynamical correlation between ions in liquid seen in real space and time

Controlling ionic transport in liquids is anticipated to provide new scientific and technological opportunities, but it requires accurate knowledge of atomic-scale dynamics of ions beyond the hydrodynamic description. Atomic dynamics in liquids is characterized by strong and dynamical correlations among atoms, which render a conventional approach to describing the dynamics in reciprocal space challenging. We propose an alternative approach to describe liquid dynamics in real space and time using the time-delayed two-body correlation function, Van Hove correlation function, and discuss recent results on the local dynamics in water and electrolytes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Isolating solvent–solute hydrogen bonding interactions via 2D IR solvation shell spectroscopy

The solvation shell around a solute is a fundamental feature of liquid-phase solutions, determining the behavior and properties of both the solute and the overall solution. Direct experimental measurements of the solvation shell properties are challenging due to the strong signals generated from the bulk solvent, which overwhelm the small contribution of the solvation shell. Here, we use ultrafast two dimensional infrared (2D IR) spectroscopy and intermolecular cross-peaks to isolate the IR absorption spectrum of methanol molecules in the solvation shell surrounding the solute N-methylacetamide. We demonstrate that the intermolecular coupling between the solvent and solute vibrations is indirectly mediated by a low-frequency hydrogen-bonding mode, suggesting an important mechanism for anharmonic coupling induced by hydrogen bonds. From the relative frequency shifts and cross-peak anisotropy, we find that methanol molecules surrounding N-methylacetamide form stronger and distinctly oriented hydrogen bonds than those in the bulk solvent. Here, we also compare these results with the solvent spectra of the solute N,N-dimethylacetamide to investigate how solute structural changes alter the solvation shell and the contribution of N–H hydrogen bond donation. Our results are supported by molecular dynamics simulations, which provide detailed insights into the hydrogen-bonding distributions. Through these results, we demonstrate 2D solvation shell spectroscopy to be a valuable method for investigating solvation structures and dynamics without interference from the bulk solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Detecting shearless phase-space transport barriers in global gyrokinetic turbulence simulations with test particle map models

In magnetically confined fusion plasmas, the role played by zonal 𝐸 x 𝐵 flow shear layers in the suppression of turbulent transport is relatively well understood. However, less is understood about the role played by the weak shear regions that arise in the non-monotonic radial electric field profiles often associated with these shear layers. In electrostatic simulations from the global total-𝑓 gyrokinetic particle-in-cell code XGC, we demonstrate how shearless regions with non-zero flow curvature form zonal ‘jets’ that, in conjunction with neighbouring regions of shear, can act as robust barriers to particle transport and turbulence spreading. By isolating quasi-coherent fluctuations radially localised to the zonal jets, we construct a map model for the Lagrangian dynamics of gyrokinetic test particles in the presence of drift waves. We identify the presence of shearless invariant tori in this model and verify that these tori act as partial phase-space transport barriers in the simulations. We also demonstrate how avalanches impinging on these shearless tori cause eddy detachment events that form ‘cold/warm core ring’ structures analogous to those found in oceanic jets, facilitating transport across the barriers without destroying them completely. We discuss how shearless tori may generically arise from tertiary instabilities or other types of discrete eigenmodes, suggesting their potential relevance to broader classes of turbulent fluctuations.

fusion plasma↗
DOE OSTI2025

Spin Waves in Dirac Semimetal Ca 0.6⁢ Sr 0.4⁢ MnSb 2 Investigated with Neutrons by the Diffraction Method

The tunability of Dirac semimetals with antiferromagnetic Mn layers is of great interest. The observed sign change of interlayer magnetic coupling between CaMnBi 2 and SrMnBi 2 suggests ionic substitution as a potential tuning mechanism. If so, novel behavior near the compensation point could be expected. Here, to explore this, we study a mixed-cation analog, Ca 0.6⁢ Sr 0.4⁢ MnSb 2 , where Bi is replaced by Sb. Conventional inelastic neutron scattering is impractical due to the small crystal size (m ≈ 0.28 g) available for compositional studies; however, we find that using a neutron diffractometer with a wide-angle area detector we can obtain a good quality spin-wave signal, which is shaped by energy-momentum conservation and retains spectroscopic information even without direct energy analysis. Spin-wave modeling reveals an interlayer coupling quantitatively similar to SrMnSb 2 , indicating it is not directly tuned by ionic size and that the sign change in Bi-based compounds likely arises from the observed change in lattice symmetry. Beyond this key insight, our results present an efficient method for parametric and compositional studies of spin dynamics in small crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Fouling behavior of zwitterionic membranes compared to polyamide membranes

Membrane fouling remains a critical bottleneck for reverse osmosis (RO) desalination, driving energy consumption and reducing membrane lifetime. Here, we employ all-atom molecular dynamics simulations to investigate the antifouling behavior of random zwitterionic amphiphilic copolymer (r-ZAC) membranes composed of sulfobetaine methacrylate (SBMA) and allyl methacrylate (AMA), benchmarked against conventional polyamide (PA) RO membranes. Structural and dynamical analyses—including radial distribution functions, coordination numbers, tetrahedral order parameters, vector orientation, and residence-time correlation functions—reveal that r-ZAC surfaces sustain tightly bound, long-lived hydration layers with preserved tetrahedrality and anisotropic water orientation, in sharp contrast to the weak and disordered hydration of PA. Steered molecular dynamics simulations demonstrate that r-ZAC membranes impose substantial free-energy barriers to foulant approach (alginate ≈ 90 kcal/mol, sucrose ≈ 35 kcal/mol, humic acid ≈ 15 kcal/mol), whereas PA membranes exhibit negligible barriers (< 1 kcal/mol) and thermodynamically favorable adsorption. Detailed foulant–surface interaction analyses show that zwitterionic hydration and electrostatic heterogeneity in r-ZAC suppress adhesion, except in the case of amphiphilic humic acid, which exploits multiple binding modes. Together, these results establish molecular-level design principles for antifouling membranes: the combination of zwitterionic hydration, structured interfacial water, and controlled amphiphilic balance in r-ZAC membranes provides superior resistance to organic fouling relative to PA.

Cross-linked polyamide↗
DOE OSTI2025

Vitreous silica formation within shear bands in a dynamically compacted granular crystalline α‐quartz

A shear band is a heterogeneous, narrow seam within a solid material whose formation is caused by intense localized shearing when a sufficiently large amount of deformation occurs. If that deformation occurs at a sufficiently rapid rate, with operative friction, then co‐located ephemeral heating will occur in the shear band. In this study, shear bands were produced from dynamic shear‐induced compaction of a granular form of crystalline α‐quartz (SiO 2 ). The produced shear bands were approximately 25‐µm thick and were examined with scanning electron microscopy/electron backscatter diffraction, transmission electron microscopy, Raman spectroscopy, and nanoindentation. Further, they were found to contain a mixture of vitreous silica and small‐sized crystallites. This finding is significant because the presence of the vitreous silica within the shear band is a postmortem indicator that the localized temperature had reached or exceeded the melting temperature (∼1723°C) of crystalline SiO 2 during the rapid shear and compaction and then sufficiently rapid cooling quenched in that vitreous state.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Strong long-wavelength electron-phonon coupling in Ta 2 ⁢Ni⁡(Se,S) 5

The search for intrinsic excitonic insulators (EI) has long been confounded by coexisting electron–phonon coupling in bulk materials. Although the ground state of an EI may be difficult to differentiate from density-wave orders or other structural instabilities, excited states offer distinctive signatures. One way to provide clarity is to directly inspect the phonon spectral function for long wavelength broadening caused by phonon interaction with the high velocity EI phason. Here, in this study, we report that the quasi-one-dimensional (quasi-1D) EI candidate Ta 2 NiSe 5 shows extremely anisotropic phonon broadening and softening in the semimetallic normal state. In contrast, such behavior is completely absent in the broken symmetry state of Ta 2 NiSe 5 and in the isostructural Ta 2 NiS 5 , where the latter has a fully gapped normal state. By contrasting the expected phonon lifetimes in the BCS and BEC limits of a putative EI, our results suggest that the phase transition in Ta 2 Ni(Se,S) 5 family is closely related to strong interband electron–phonon coupling. We experimentally determine the dimensionless coupling $\frac{g}{ω_0}$ ∼ 10, revealing Ta 2 Ni(Se,S) 5 as a rare “ultrastrong coupling” material.

Kang, Zhibo [Yale University, New Haven, CT (Unite↗
DOE OSTI2022

Understanding Metal–Organic Framework Nucleation from a Solution with Evolving Graphs

A mechanistic understanding of metal–organic framework (MOF) synthesis and scale-up remains underexplored due to the complex nature of the interactions of their building blocks. In this work, we investigate the collective assembly of building units at the early stages of MOF nucleation, using MIL-101(Cr) as a prototypical example. Using large-scale molecular dynamics simulations, we observe that the choice of solvent (water and N,N-dimethylformamide), the introduction of ions (Na+ and F–) and the relative populations of MIL-101(Cr) half-secondary building unit (half-SBU) isomers have a strong influence on the cluster formation process. Additionally, the shape, size, nucleation and growth rates, crystallinity, and short and long-range order largely vary depending on the synthesis conditions. We evaluate these properties as they naturally emerge when interpreting the self-assembly of MOF nuclei as the time evolution of an undirected graph. Solution-induced conformational complexity and ionic concentration have a dramatic effect on the morphology of clusters emerging during assembly. While pure solvents lead to the rapid formation of a small number of large clusters, the presence of ions in aqueous solutions results in smaller clusters and slower nucleation. This diversity is captured by the key features of the graph representation. Principle component analysis on graph properties reveals that only a small number of molecular descriptors is needed to deconvolute MOF self-assembly. Furthermore, descriptors such as the average coordination number between half-SBUs and fractal dimension are of particular interest as they can be can be followed experimentally by techniques like by time-resolved spectroscopy. Ultimately, graph theory emerges as an approach that can be used to understand complex processes revealing molecular descriptors accessible by both simulation and experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Evaluation of supply air temperature control performance with different control strategies at air handling units

Due to its nonlinear feature, supply air temperature control systems at air handling units using single-loop fixed gain control frequently suffer unstable response under dynamic conditions. This paper is aimed at identifying a more effective control strategy to stabilize the valve control and achieve desirable supply air temperature response under various operation conditions by evaluating three control strategies, cascade, gain scheduling and cascade plus gain scheduling controls. Firstly, a control-oriented model is developed and calibrated through open-loop tests. Then, the control issues with single-loop fixed gain control are evaluated through simulations and field tests, which indicates that the system has more aggressive response or becomes unstable under lower load conditions when the chilled-water flow rate is less than 0.1 L/s. Finally, three control strategies are proposed and evaluated. Further, the results reveal that all three proposed controls can achieve better robustness with the integral square error of supply air temperature decreased to 16%, 47% and 5%, respectively, under lower load condition. However, since high-frequency oscillation of the control valve occurs with cascade and cascade plus gain scheduling control, the gain scheduling control is recommended considering a trade-off among the supply air temperature response, valve lifetime and implementation complexity.

42 ENGINEERING↗
DOE OSTI2021

Analysis of the Amorphous and Interphase Influence of Comononomer Loading on Polymer Properties toward Forwarding Bioadvantaged Copolyamides

In this paper we present an approach for selectively modifying the properties of semicrystalline polymers by introducing “bioadvantaged” counits. With this approach, the unique functionality of biomass can be leveraged to tailor the properties of the amorphous phase of semicrystalline polymers with minimal impact on crystallinity and thermomechanical properties. As a model case, PA 6,6 copolyamides were produced using the bioadvantaged monomer trans-3-hexenedioic acid (t3HDA). The analogous structure of t3HDA to adipic acid, a PA 6,6 monomer, allows for seamless integration. Screening over the entire composition range identified the t3HDA loading (20 mol%) beyond which properties deviate appreciably from Nylon 6,6. Once identified, copolyamides of suitable compositions were upgraded to commercial quality and fully characterized to assess the influence of counit loading and polymer structure on thermal and mechanical properties. Samples were characterized using gel permeation chromatography (GPC), proton nuclear magnetic resonance spectroscopy (1H NMR), heteronuclear single quantum coherence spectroscopy (HSQC), wide-angle X-ray scattering (WAXS), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), dynamic mechanical analysis (DMA), tensile testing, flexural testing, and water absorption testing. t3HDA units were shown to hydrate during the harsh polycondensation to 3-hydroxyhexanedioic acid (3HHDA) and fully incorporate into the polymer backbone. Loading levels up to 20% were shown to have comparable thermal and mechanical properties in the dry state, yet moisture absorption—a known method for improving the toughness, yield strain, and elongation of polyamides—was enhanced by over 100% at 20% loading. This case study on bioadvantaged copolymers elucidates the governing structure-function principles that can be leveraged to forward value-added renewable polymers.

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

U.S. national water and energy land dataset for integrated multisector dynamics research

Abstract Understanding resource demands and tradeoffs among energy, water, and land socioeconomic sectors requires an explicit consideration of spatial scale. However, incorporation of land dynamics within the energy-water nexus has been limited due inconsistent spatial units of observation from disparate data sources. Herein we describe the development of a National Water and Energy Land Dataset (NWELD) for the conterminous United States. NWELD is a 30-m, 86-layer rasterized dataset depicting the land use of mappable components of the United States energy sector life cycles (and related water used for energy), specifically the extraction, development, production, storage, distribution, and operation of eight renewable and non-renewable technologies. Through geospatial processing and programming, the final products were assembled using four different methodologies, each depending upon the nature and availability of raw data sources. For validation, NWELD provided a relatively accurate portrayal of the spatial extent of energy life cycles yet displayed low measures of association with mainstream land cover and land use datasets, indicating the provision of new land use information for the energy-water nexus.

58 GEOSCIENCES↗
DOE OSTI2023

Quintessential cosmological tensions

Several cosmological tensions have emerged in light of recent data, most notably in the inferences of the parameters and . We explore the possibility of alleviating both these tensions simultaneously by means of the Albrecht-Skordis “quintessence” potential. The field can reduce the size of the sound horizon while concurrently suppressing the power in matter density fluctuations before it comes to dominate the energy density budget today. Interestingly, this rich set of dynamics is governed entirely by one free parameter that is of in Planck units. We find that the inferred value of can be increased, while that of can be decreased, both by compared to the case. However, ultimately the model is disfavored by Planck and BAO data alone, compared to the standard model, with a . When including large scale structure and supernova data we find . We note that historically much attention has been focused on preserving the three angular scales , , and to their values. Our work presents an example of how, while doing so indeed maintains a relatively good fit to the cosmic microwave background data for an increased number of ultrarelativistic species, it is a priori insufficient in maintaining such a fit in more general model spaces.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Modeling and Power-Hardware-in-the-Loop Validation of Synchronous Wind: An Inverterless Grid-Forming Wind Power Plant

Grid-forming (GFM) control of Type-3 and Type-4 wind turbine generators (WTGs) has attracted substantial attention in power systems research; however, the limited overcurrent capability of power electronics converters continues to deteriorate the grid strength of the evolving power systems. Synchronous wind, also known as a Type-5 WTG, offers a unique GFM solution to address grid integration and grid strength issues by keeping the grid largely synchronous at very high integration levels of renewable generation. A Type-5 WTG interfaces with the electric grid via a synchronous generator driven by a variable-speed hydraulic torque converter; hence, the wind rotor operates in variable-speed mode for maximum power generation, and the generator shaft remains synchronous to the grid. This paper develops and tests a high-fidelity model of a Type-5 WTG in a power-hardware-in-the-loop (PHIL) testing environment. The PHIL demonstration shows that a Type-5 WTG inherently behaves as a GFM unit and can obtain similar performance in terms of power responses, wind rotor dynamics, and efficiency compared to a Type-3 WTG in high-wind conditions. The developed model provides further insight into how Type-5 WTGs can benefit the smooth transition to power systems with high integration levels of inverter-based resources.

grid strength↗
DOE OSTI2024

MVP: a modular viromics pipeline to identify, filter, cluster, annotate, and bin viruses from metagenomes

While numerous computational frameworks and workflows are available for recovering prokaryote and eukaryote genomes from metagenome data, only a limited number of pipelines are designed specifically for viromics analysis. With many viromics tools developed in the last few years alone, it can be challenging for scientists with limited bioinformatics experience to easily recover, evaluate quality, annotate genes, dereplicate, assign taxonomy, and calculate relative abundance and coverage of viral genomes using state-of-the-art methods and standards. Here, we describe Modular Viromics Pipeline (MVP) v.1.0, a user-friendly pipeline written in Python and providing a simple framework to perform standard viromics analyses. MVP combines multiple tools to enable viral genome identification, characterization of genome quality, filtering, clustering, taxonomic and functional annotation, genome binning, and comprehensive summaries of results that can be used for downstream ecological analyses. Overall, MVP provides a standardized and reproducible pipeline for both extensive and robust characterization of viruses from large-scale sequencing data including metagenomes, metatranscriptomes, viromes, and isolate genomes. As a typical use case, we show how the entire MVP pipeline can be applied to a set of 20 metagenomes from wetland sediments using only 10 modules executed via command lines, leading to the identification of 11,656 viral contigs and 8,145 viral operational taxonomic units (vOTUs) displaying a clear beta-diversity pattern. Further, acting as a dynamic wrapper, MVP is designed to continuously incorporate updates and integrate new tools, ensuring its ongoing relevance in the rapidly evolving field of viromics. MVP is available at https://gitlab.com/ccoclet/mvp and as versioned packages in PyPi and Conda.

59 BASIC BIOLOGICAL SCIENCES↗