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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

In situ electrochemical recomposition of decomposed redox-active species in aqueous organic flow batteries

Aqueous organic redox flow batteries (AORFBs) offer a safe and potentially inexpensive solution to the problem of storing massive amounts of electricity produced from intermittent renewables. However, molecular decomposition is the major barrier preventing AORFBs from being commercialized. Structural modifications can improve molecular stability at the expense of increased synthetic cost and molecular weight. Utilizing 2,6-dihydroxy-anthraquinone (DHAQ), without further structural modification, we demonstrate that electrochemical regeneration could be a viable route to achieve low-cost, long-lifetime AORFBs. In situ (online) NMR and EPR and complementary electrochemical analyses reveal that decomposition compounds i.e., 2,6-dihydroxy-anthrone (DHA) and its tautomer, 2,6-dihydroxy-anthranol (DHAL), can be converted back to DHAQ in two steps: first DHA(L) 2- are oxidized to the dimer (DHA) 2 4- at - 0.32 V vs. SHE by one-electron transfer; subsequently, the (DHA) 2 4- is oxidized to DHAQ 2- at +0.57 V vs. SHE by three-electron transfer. Electrochemical regeneration rejuvenates not only DHAQ 2- , but also the positive electrolyte – rebalancing the states of charge of both electrolytes without introducing extra ions. We demonstrate the repeated capacity recovery with DHAQ | potassium ferro-/ferricyanide flow battery in basic conditions, and show the approach is also effective for anthraquinone-2,7-disulfonate in acid. Electrochemical regeneration strategies may extend the useful lifetime of many water-soluble organic molecules with anthraquinone core structures in electrochemical cells.

25 ENERGY STORAGE↗
DOE OSTI2022

Polarized Structure Function {sigma}LT from {pi}0 p Electroproduction Data in the Resonance Region at 0.4 GeV2 < Q2 < 1.0 GeV2

The first results on the sigma(LT') structure function in exclusive pi(0)p electroproduction at invariant masses of the final state of 1.5 GeV < W < 1.8 GeV and in the range of photon virtualities 0.4 GeV2 < Q(2) < 1.0 GeV2 were obtained from data on beam spin asymmetries and differential cross sections measured with the CLAS detector at Jefferson Lab. The Legendre moments determined from the sigma(LT') structure function have demonstrated sensitivity to the contributions from the nucleon resonances in the second and third resonance regions. These new data on the beam spin asymmetries in pi(0)p electroproduction extend the opportunities for the extraction of the nucleon resonance electro-excitation amplitudes in the mass range above 1.6 GeV.

Isupov, E. L.↗
DOE OSTI2022

High repetition rate exploration of the Biermann battery effect in laser produced plasmas over large spatial regions

Abstract In this paper we present a high repetition rate experimental platform for examining the spatial structure and evolution of Biermann-generated magnetic fields in laser-produced plasmas. We have extended the work of prior experiments, which spanned over millimeter scales, by spatially measuring magnetic fields in multiple planes on centimeter scales over thousands of laser shots. Measurements with magnetic flux probes show azimuthally symmetric magnetic fields that range from 60 G at 0.7 cm from the target to 7 G at 4.2 cm from the target. The expansion rate of the magnetic fields and evolution of current density structures are also mapped and examined. Electron temperature and density of the laser-produced plasma are measured with optical Thomson scattering and used to directly calculate a magnetic Reynolds number of $1.4\times {10}^4$ , confirming that magnetic advection is dominant at $\ge 1.5$ cm from the target surface. The results are compared to FLASH simulations, which show qualitative agreement with the data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Hierarchal structures tuned electrocaloric and electromechanical performance in PVDF-based tetrapolymers

Ferroelectrics with multifunctionalities are gaining increased interest in self-actuated electrocaloric effect (ECE) refrigerators. However, achieving high ECE and electromechanical (EM) coupling concomitantly for maximum heat transfer remains challenging. Here we present the structure-property relationship for poly(vinylidene fluoride-co-trifluoroethylene-co-chlorofluoroethylene-co-double bond), P(VDF-TrFE-CFE-DB), tetrapolymer, which exhibited a high ECE entropy change of 66.5 J Kg −1 K −1 and EM strain of −6.1%. We show that thermal treatment can be a key factor influencing multifunctional properties. High-temperature annealing incorporates DB and CFE units into crystalline grains to form extended-chain crystals, enabling CFE units to induce relaxor behavior and DB units to induce large structural changes at low electric fields. This synergy leads to an enhancement in both ECE and EM performances. Furthermore, at an optimized temperature of 50 °C, the annealed films exhibit giant cross-energy coupling, achieving ECE and EM performances of 100.8 J Kg −1 K −1 and −7.6%. This study provides insights into developing new ferroelectric polymers with electroactive multifunctionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Denoising diffusion algorithm for inverse design of microstructures with fine-tuned nonlinear material properties

Here we introduce a denoising diffusion algorithm to discover microstructures with nonlinear fine-tuned properties. Denoising diffusion probabilistic models are generative models that use diffusion-based dynamics to gradually denoise images and generate realistic synthetic samples. By learning the reverse of a Markov diffusion process, we design an artificial intelligence to efficiently manipulate the topology of microstructures to generate a massive number of prototypes that exhibit constitutive responses sufficiently close to designated nonlinear constitutive behaviors. To identify the subset of microcstructures with sufficiently precise fine-tuned properties, a convolutional neural network surrogate is trained to replace high-fidelity finite element simulations to filter out prototypes outside the admissible range. Results of this study indicate that the denoising diffusion process is capable of creating microstructures of fine-tuned nonlinear material properties within the latent space of the training data. More importantly, this denoising diffusion algorithm can be easily extended to incorporate additional topological and geometric modifications by introducing high-dimensional structures embedded in the latent space. Numerical experiments are conducted on the open-source mechanical MNIST data set (Lejeune, 2020). Consequently, this algorithm is not only capable of performing inverse design of nonlinear effective media, but also learns the nonlinear structure–property map to quantitatively understand the multiscale interplay among the geometry, topology, and their effective macroscopic properties.

42 ENGINEERING↗
DOE OSTI2021

Serpent neutronics model of Wendelstein 7-X for 14.1 MeV neutrons

In this work, a Serpent 2 neutronics model of the Wendelstein 7-X (W7-X) stellarator is prepared, and an response function for the Scintillating-Fibre neutron detector (SciFi) is calculated using the model. The neutronics model includes the simplified geometry for the key components of the stellarator itself as well as the torus hall. The objective of the model is to assess the 14.1 MeV neutron flux from deuteron-triton fusions in W7-X, where the neutrons are modelled only until they have slowed down to 1 MeV energy. The key messages of this article are: demonstration of unstructured mesh geometry usage for stellarators, W7-X in particular; technical documentation of the model and first insights in fast neutron behaviour in W7-X, especially related to the SciFi: the model indicates that the superconducting coils are the strongest scatterers and block neutrons from large parts of the plasma. The back-scattering from e.g. massive steel support structures is found to be small. The SciFi will detect neutrons from an extended plasma volume in contrast to having an effective line-of-sight.

14 MeV↗
DOE OSTI2020

Effect of aging on failure mechanism of Alloy 709 at various temperatures

Alloy 709 is a novel austenitic stainless steel with high temperature creep strength, weldability, and corrosion resistance. These properties make the material suitable for applications in the structure of next-generation nuclear power plants. Enduring high temperatures for an extended period of time in the harsh environments of a nuclear power plant results in thermal aging of the material. Therefore, it is imperative to study the effect of thermal aging on the microstructure and mechanical properties of Alloy 709 before its application in the next generation power plants. In this study, hot-processed (forged + rolled), annealed and quenched ingots of Alloy 709 are aged at 650 °C for 2000 h in air and then tested at various temperatures up to 850 °C in an in-situ heating-loading Scanning Electron Microscope (SEM) equipped with Energy Dispersive Spectroscopy (EDS) and Electron Backscatter Diffraction (EBSD). The effect of testing temperature and aging on microstructural evolutions during tensile testing of as-received and aged samples are studied. Furthermore, both as-received and aged samples displayed serrations and drop in ductility at elevated temperatures, due to the effect of dynamic strain aging (DSA). The occurrence of DSA activity was found within temperatures range of 500 °C–750 °C in as-received and 550 °C - 650 °C in aged samples. The aged samples showed less elongation accompanied by shallower dimples on the fractured surface, indicating less ductile failure mechanism compared to as-received samples. Failure mechanism observations on the fracture surface using SEM fractography are correlated to the observations made on the sample surface using in-situ SEM to achieve a complementary set of information to better understand the failure mechanism of this novel alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polymorphic Control of CsGaE 2 (E = S, Se) Using Diorganyl Dichalcogenide Precursors

Diorganyl dichalcogenides (R–E–E–R; R = organyl, E = S, Se, Te) are widely employed for the polymorphic control of diamond-like crystal structures owing to their tunable C–E bond reactivity. In this work, we extend their application to non-close-packed alkali metal-based chalcogenides by demonstrating the selective synthesis of CsGaE 2 (E = S, Se) polymorphs. Weaker C–E bonds or higher temperatures promote the formation of the thermodynamically stable mC64 phases, while stronger C–E bonds or lower temperatures allow for the isolation of the metastable mC16 phases. Furthermore, heat-treatment studies reveal the pronounced metastability of CsGaSe 2 -mC16 particles and the irreversible phase transition of CsGaS 2 analogous to its bulk counterpart.

Cancer↗
DOE OSTI2021

pH-Mediated Colorimetric and Luminescent Sensing of Aqueous Nitrate Anions by a Platinum(II) Luminophore@Mesoporous Silica Composite

Increased levels of nitrate (NO 3 – ) in the environment can be detrimental to human health. Herein, we report a robust, cost-effective, and scalable, hybrid material-based colorimetric/luminescent sensor technology for rapid, selective, sensitive, and interference-free in situ NO 3 – detection. These hybrid materials are based on a square-planar platinum(II) salt [Pt(tpy)Cl]PF6 (tpy = 2,2';6',2''-terpyridine) supported on mesoporous silica. The platinum salt undergoes a vivid change in color and luminescence upon exposure to aqueous NO 3 – anions at pH ≤ 0 caused by substitution of the PF6– anions by aqueous NO 3 – . This change in photophysics of the platinum salt is induced by a rearrangement of its crystal lattice that leads to an extended Pt···Pt···Pt interaction, along with a concomitant change in its electronic structure. Furthermore, incorporating the material into mesoporous silica enhances the surface area and increases the detection sensitivity. A NO 3 – detection limit of 0.05 mM (3.1 ppm) is achieved, which is sufficiently lower than the ambient water quality limit of 0.16 mM (10 ppm) set by the United States Environmental Protection Agency. The colorimetric/luminescence of the hybrid material is highly selective to aqueous NO 3 – anions in the presence of other interfering anions, suggesting that this material is a promising candidate for the rapid NO 3 – detection and quantification in practical samples without separation, concentration, or other pretreatment steps.

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

A simulation framework for evaluating electronic order workflows in integrated health records

Electronic health record (EHR) systems are critical to modern healthcare delivery, yet the dynamic workflows that govern electronic order processing remain underexplored. Inefficiencies in these digital pathways can cause delays in care, repetitive workloads, and even patient harm. This study presents a discrete-event simulation framework used to reconstruct and evaluate EHR-based order workflows in a large integrated healthcare system. Using real-world data extracted from the Veterans Health Administration’s Corporate Data Warehouse, the authors mapped order events to standardized state transitions and modeled their progression across different facilities of varying complexity levels. After being calibrated with empirical distributions of transition times and validated against observed time-in-system metrics, the simulation demonstrates close alignment with historical performance. Scenario analyses reveal that resource capacity constraints significantly amplify the impact of electronic order surges, which are reflected in the disproportionate growth in backlogs and processing delays. Adjustments in transition probabilities further increased recirculation and extended workflow paths. Network-based analysis identified Reserved, InProgress, and Completed as structurally critical states that function as hubs within the process network but the transitions in-between also act as major bottlenecks. These results showcased the effectiveness of simulation-based approaches in monitoring EHR order processing performance and evaluating consequences of workflow changes on healthcare network resources planning. The proposed simulation framework provides a scalable data-driven tool to support operational decision-making and improve the efficiency of electronic order management in complex healthcare environments.

Engineering↗
DOE OSTI2023

Covalent organic frameworks in heterogeneous catalysis: recent advances and future perspective

Catalysis is ubiquitous in ~90% of chemical manufacturing processes and contributes up to 35% of global GDP. Hence, the development of advanced catalytic systems is of utmost importance for academia, industry, and government. Covalent organic frameworks (COFs) are a rapidly emerging class of crystalline porous materials that precisely integrate organic monomer units into extended periodic networks, offering a propitious platform for heterogeneous catalysis due to salient structural merits of ultralow density, high crystallinity, permanent porosity, structural tunability, functional diversity, and synthetic versatility. The past decade has witnessed an upsurge of interest in COFs for heterogeneous catalysis and this trend is expected to continue. In this review, we briefly introduce COF chemistry concerning the design principles, growth mechanism, and cutting-edge advances in structural evolution, linkage chemistry, and facile synthesis. Further, we then scrutinize four leading design strategies for COF catalysts, namely pristine COFs with catalytically active backbones, COFs as hosts for the inclusion of catalytic species, COF-based heterostructures, and COF-derived carbons for thermo-, photo-, and electrocatalysis. Next, we overview the most recent advances (mainly from 2020 to 2023) of COFs in heterogeneous catalysis, along with their fundamentals and advantages. Finally, we outline the current challenges and offer our perspectives on the future directions of COFs for heterogeneous catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Octave-spanning terahertz quarter-wave plates based on over-coupled Fabry–Pérot resonances in reflective metal–dielectric–metal metasurfaces

Compact devices for broadband polarization control in the terahertz (THz) regime remain challenging to realize due to the intrinsic phase dispersion associated with birefringent materials and resonant structures. Here, we demonstrate achromatic THz quarter-wave plates with near-unity efficiency and operating under a wide range of incidence angles, based on over-coupled metal–dielectric–metal reflective metasurfaces. The devices operate as single-port anisotropic Fabry–Pérot cavities, in which the phase dispersion of the over-coupled resonances is engineered to maintain an approximately constant relative phase delay between orthogonal field components over a broad frequency range. Four complementary metasurface designs operating at an incidence angle of 45° collectively cover the 0.25–3 THz frequency range accessible to a typical THz time-domain spectroscopy system. Each device exhibits an approximately octave-wide operational bandwidth, with axial ratios below 3 dB and polarization-conversion efficiencies exceeding 80% across most of the operating band. Systematic structural optimization suppresses coupling to diffraction and guided-wave modes, thereby further extending the usable bandwidth while preserving the required phase relationship between orthogonal polarizations. The demonstrated metasurfaces are compatible with wafer-scale fabrication processes, and experimental results show excellent agreement with simulations. These findings establish over-coupled reflective metasurfaces as a robust, scalable, and versatile platform for broadband THz polarization control.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An adjoint-based optimization method for jointly inverting heterogeneous material properties and fault slip from earthquake surface deformation data

SUMMARY Analysis of tectonic and earthquake-cycle associated deformation of the crust can provide valuable insights into the underlying deformation processes including fault slip. How those processes are expressed at the surface depends on the lateral and depth variations of rock properties. The effect of such variations is often tested by forward models based on a priori geological or geophysical information. Here, we first develop a novel technique based on an open-source finite-element computational framework to invert geodetic constraints directly for heterogeneous media properties. We focus on the elastic, coseismic problem and seek to constrain variations in shear modulus and Poisson’s ratio, proxies for the effects of lithology and/or temperature and porous flow, respectively. The corresponding nonlinear inversion is implemented using adjoint-based optimization that efficiently reduces the cost function that includes the misfit between the calculated and observed displacements and a penalty term. We then extend our theoretical and numerical framework to simultaneously infer both heterogeneous Earth’s structure and fault slip from surface deformation. Based on a range of 2-D synthetic cases, we find that both model parameters can be satisfactorily estimated for the megathrust setting-inspired test problems considered. Within limits, this is the case even in the presence of noise and if the fault geometry is not perfectly known. Our method lays the foundation for a future reassessment of the information contained in increasingly data-rich settings, for example, geodetic GNSS constraints for large earthquakes such as the 2011 Tohoku-oki M9 event, or distributed deformation along plate boundaries as constrained from InSAR.

Geochemistry & Geophysics↗
DOE OSTI2020

Testing general relativity on cosmological scales at redshift z ∼ 1.5 with quasar and CMB lensing

ABSTRACT We test general relativity (GR) at the effective redshift $\bar{z} \sim 1.5$ by estimating the statistic EG, a probe of gravity, on cosmological scales $19 - 190\, h^{-1}{\rm Mpc}$. This is the highest redshift and largest scale estimation of EG so far. We use the quasar sample with redshifts 0.8 < z < 2.2 from Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey Data Release 16 as the large-scale structure (LSS) tracer, for which the angular power spectrum $C_\ell ^{qq}$ and the redshift-space distortion parameter β are estimated. By cross-correlating with the Planck 2018 cosmic microwave background (CMB) lensing map, we detect the angular cross-power spectrum $C_\ell ^{\kappa q}$ signal at $12\, \sigma$ significance. Both jackknife resampling and simulations are used to estimate the covariance matrix (CM) of EG at five bins covering different scales, with the later preferred for its better constraints on the covariances. We find EG estimates agree with the GR prediction at $1\, \sigma$ level over all these scales. With the CM estimated with 300 simulations, we report a best-fitting scale-averaged estimate of $E_G(\bar{z})=0.30\pm 0.05$, which is in line with the GR prediction $E_G^{\rm GR}(\bar{z})=0.33$ with Planck 2018 CMB + BAO matter density fraction Ωm = 0.31. The statistical errors of EG with future LSS surveys at similar redshifts will be reduced by an order of magnitude, which makes it possible to constrain modified gravity models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Entanglement Structure of Non-Gaussian States and How to Measure It

Rapidly growing capabilities of quantum simulators to probe quantum many-body phenomena require new methods to characterize increasingly complex states. Here, we present a protocol that constrains quantum states using experimentally measured correlation functions. This method enables measurement of a quantum state’s entanglement structure, opening a new route to study entanglement-related phenomena. Our approach extends Gaussian state parameterizations by systematically incorporating higher-order correlations. We show the protocol’s usefulness in conjunction with current and forthcoming experimental capabilities, focusing on weakly interacting fermions as a proof of concept. Here, the lowest nontrivial expansion quantitatively predicts early time thermalization dynamics, including signaling the onset of quantum chaos indicated by the entanglement Hamiltonian.

Fermi gases↗
DOE OSTI2024

High-temperature carbon dioxide capture in a porous material with terminal zinc hydride sites

Carbon capture can mitigate point-source carbon dioxide (CO 2 ) emissions, but hurdles remain that impede the widespread adoption of amine-based technologies. Capturing CO 2 at temperatures closer to those of many industrial exhaust streams (>200°C) is of interest, although metal oxide absorbents that operate at these temperatures typically exhibit sluggish CO 2 absorption kinetics and instability to cycling. Here, in this study, we report a porous metal–organic framework featuring terminal zinc hydride sites that reversibly bind CO 2 at temperatures above 200°C—conditions that are unprecedented for intrinsically porous materials. Gas adsorption, structural, spectroscopic, and computational analyses elucidate the rapid, reversible nature of this transformation. Extended cycling and breakthrough analyses reveal that the material is capable of deep carbon capture at low CO 2 concentrations and high temperatures relevant to postcombustion capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗