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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Transient methods for understanding the properties of strongly oxidizing radicals

This review discusses the properties of strongly oxidizing radicals in organic and aqueous media and highlights the challenges in obtaining accurate values of their reduction potentials. Transient redox equilibrium methods based on the use of strong photooxidants or initiated by pulse radiolysis are shown to provide versatile approaches for decoupling electron transfer reactions from follow-up reactivity of unstable radical species, resulting in accurate values of reduction potentials of very positive couples, including some solvent radical cations. Here, we also show that correlations of reduction potentials with Hammett Σσ + p parameters, as well as gas phase ionization potentials, can be used to estimate the redox properties of unknown couples within a homologous series of compounds. The effects of ion pairing and hemicolligation on redox properties of organic and inorganic radicals are also discussed.

14 SOLAR ENERGY↗
DOE OSTI2026

Imaging conductive nano-domains induced by Gd intercalation in epitaxial bilayer graphene

We report nano-infrared (IR) imaging and spectroscopy of epitaxial bilayer graphene (BLG) on silicon carbide (SiC) partially intercalated with gadolinium (Gd). Gd intercalation produces a high density of nanoscale conducting domains that exhibit pronounced IR enhancement at frequencies above the SiC phonon resonance and pronounced amplitude suppression at the resonance. Both effects originate from the increased local optical conductivity induced by Gd. Quantitative modeling of the nano-IR spectra shows that the conductivity of intercalated regions is enhanced by more than a factor of two relative to pristine BLG. This enhancement is attributed to the electronic decoupling of the graphene layers combined with substantial charge transfer from the intercalated atoms. These results demonstrate that controlled metal intercalation enables spatially resolved tuning of the electronic and optical responses of wafer-scale graphene, providing a versatile platform for graphene-based optoelectronic and nanophotonic applications.

Fralaide, Michael [Ames Laboratory, and Iowa State↗
DOE OSTI2026

Ionic liquid-enhanced recycling of lithium-ion battery black mass via heavy liquid centrifugal separation

Direct recycling of lithium-ion batteries (LIBs) is of great significance to supply chain security and environmental protection by restoring spent battery materials to their original purpose without destroying their chemical structure. One of the key processes for direct recycling is to separate valuable anode and cathode active materials from black mass. This study evaluates ionic liquid-enhanced Heavy Liquid Centrifugal Separation (HLCS) as an efficient method for separating LIB black mass into its constituent anode and cathode materials. The optimized HLCS process achieved a separation efficiency of over 95%, yielding a graphite-rich upper layer and an NMC-rich lower layer. Characterization by thermogravimetric analysis (TGA), X-ray diffraction (XRD), and inductively coupled plasma-optical emission spectroscopy (ICP-OES) confirmed the purity and structural integrity of the recovered fractions. The addition of N-methyl-2-pyrrolidone and ionic liquid 1-ethyl-3-methylimidazolium bromide decoupled entangled particles, while subsequent treatment of the anode layer with 1-(2,3-dihydroxypropyl)-3-methylimidazolium chloride further enhanced separation purity. The recycled graphite exhibited comparable battery performance to pristine graphite. These results demonstrate HLCS as a promising LIB recycling strategy, advancing sustainable battery manufacturing.

Adigun, Babafemi [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2025

Voltage breakdown analyses in anion exchange membrane water electrolysis – the contributions of catalyst layer resistance on overall overpotentials

Despite many recent advances, overpotentials remain high for anion exchange membrane water electrolyzers (AEMWEs). Voltage breakdown analyses (VBA) can help decouple the origins of overpotentials and facilitate design decisions to improve cell performance, but studies investigating how to adapt and apply VBA to AEMWEs are lacking. Specifically, catalyst layer resistances and their contributions to overpotentials are not consistently quantified in water electrolysis and are rarely quantified for AEMWEs. This work presents a systematic methodology for VBA tailored to AEMWEs, including an approach to Tafel analysis in the absence of a reference electrode and under conditions where both the oxygen evolution reaction and hydrogen evolution reaction exhibit significant overpotentials. Catalyst layer resistance contributions are diagnosed via changes in the catalyst layer thickness, transport layer porosity, ionomer content, and electrolyte concentration. In this study, we explain discrepancies between inherent catalytic kinetics and device level performance and identify catalyst layer design strategies to reduce catalyst layer resistances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bacterial microcompartments as a next-generation metabolic engineering tool: utilizing nature's solution for confining challenging catabolic pathways

Advancements in synthetic biology have facilitated the incorporation of heterologous metabolic pathways into various bacterial chassis, leading to the synthesis of targeted bioproducts. However, total output from heterologous production pathways can suffer from low flux, enzyme promiscuity, formation of toxic intermediates, or intermediate loss to competing reactions, which ultimately hinder their full potential. The self-assembling, easy-to-modify, protein-based bacterial microcompartments (BMCs) offer a sophisticated way to overcome these obstacles by acting as an autonomous catalytic module decoupled from the cell's regulatory and metabolic networks. More than a decade of fundamental research on various types of BMCs, particularly structural studies of shells and their self-assembly, the recruitment of enzymes to BMC shell scaffolds, and the involvement of ancillary proteins such as transporters, regulators, and activating enzymes in the integration of BMCs into the cell's metabolism, has significantly moved the field forward. These advances have enabled bioengineers to design synthetic multi-enzyme BMCs to promote ethanol or hydrogen production, increase cellular polyphosphate levels, and convert glycerol to propanediol or formate to pyruvate. These pioneering efforts demonstrate the enormous potential of synthetic BMCs to encapsulate non-native multi-enzyme biochemical pathways for the synthesis of high-value products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Planck 2015 results: XVIII. Background geometry and topology of the Universe

We report that maps of cosmic microwave background (CMB) temperature and polarization from the 2015 release of Planck data provide the highestquality full-sky view of the surface of last scattering available to date. This enables us to detect possible departures from a globally isotropic cosmology. We present the first searches using CMB polarization for correlations induced by a possible non-trivial topology with a fundamental domain that intersects, or nearly intersects, the last-scattering surface (at comoving distance χ rec ), both via a direct scan for matched circular patterns at the intersections and by an optimal likelihood calculation for specific topologies. We specialize to flat spaces with cubic toroidal (T3) and slab (T1) topologies, finding that explicit searches for the latter are sensitive to other topologies with antipodal symmetry. These searches yield no detection of a compact topology with a scale below the diameter of the last-scattering surface. The limits on the radius R i of the largest sphere inscribed in the fundamental domain (at log-likelihood ratio ΔlnL > -5 relative to a simply-connected flat Planck best-fit model) are: R i > 0.97 χ rec for the T3 cubic torus; and R i > 0.56 χ rec for the T1 slab. The limit for the T3 cubic torus from the matched-circles search is numerically equivalent, R i > 0.97 χ rec at 99% confidence level from polarization data alone. We also perform a Bayesian search for an anisotropic global Bianchi VII h geometry. In the non-physical setting, where the Bianchi cosmology is decoupled from the standard cosmology, Planck temperature data favour the inclusion of a Bianchi component with a Bayes factor of at least 2.3 units of log-evidence. However, the cosmological parameters that generate this pattern are in strong disagreement with those found from CMB anisotropy data alone. Fitting the induced polarization pattern for this model to the Planck data requires an amplitude of -0.10 ± 0.04 compared to the value of + 1 if the model were to be correct. In the physically motivated setting, where the Bianchi parameters are coupled and fitted simultaneously with the standard cosmological parameters, we find no evidence for a Bianchi VII h cosmology and constrain the vorticity of such models to (ω/H) 0 < 7.6 × 10 -10 (95% CL).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Planck intermediate results: XLI. A map of lensing-induced B -modes

The secondary cosmic microwave background (CMB) B-modes stem from the post-decoupling distortion of the polarization E-modes due to the gravitational lensing effect of large-scale structures. These lensing-induced B-modes constitute both a valuable probe of the dark matter distribution and an important contaminant for the extraction of the primary CMB B-modes from inflation. Planck provides accurate nearly all-sky measurements of both the polarization E-modes and the integrated mass distribution via the reconstruction of the CMB lensing potential. By combining these two data products, we have produced in this paper an all-sky template map of the lensing-induced B-modes using a real-space algorithm that minimizes the impact of sky masks. The cross-correlation of this template with an observed (primordial and secondary) B-mode map can be used to measure the lensing B-mode power spectrum at multipoles up to 2000. In particular, when cross-correlating with the B-mode contribution directly derived from the Planck polarization maps, we obtain lensing-induced B-mode power spectrum measurement at a significance level of 12σ, which agrees with the theoretical expectation derived from the Planck best-fit Λ cold dark matter model. This unique nearly all-sky secondary B-mode template, which includes the lensing-induced information from intermediate to small (10 ≲ ℓ ≲ 1000) angular scales, is delivered as part of the Planck 2015 public data release. Finally, it will be particularly useful for experiments searching for primordial B-modes, such as BICEP2/Keck Array or LiteBIRD, since it will enable an estimate to be made of the lensing-induced contribution to the measured total CMB B-modes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The miniJPAS survey: AGN and host galaxy coevolution of X-ray-selected sources

Studies indicate strong evidence of a scaling relation in the local Universe between the supermassive black hole mass (MBH) and the stellar mass of their host galaxies (M * ). They even show similar histories across cosmic times of their differential terms: the star formation rate (SFR) and black hole accretion rate (BHAR). However, a clear picture of this coevolution is far from being understood. We selected an X-ray sample of active galactic nuclei (AGN) up to z = 2.5 in the miniJPAS footprint. Their X-ray to infrared spectral energy distributions (SEDs) have been modeled with the CIGALE code, constraining the emission to 68 bands, from which 54 are the narrow filters from the miniJPAS survey. For a final sample of 308 galaxies, we derived their physical properties, such as their M * , SFR, star formation history (SFH), and the luminosity produced by the accretion process of the central BH (L AGN ). For a subsample of 113 sources, we also fit their optical spectra to obtain the gas velocity dispersion from the broad emission lines and estimated the M BH . We calculated the BHAR in physical units depending on two radiative efficiency regimes. We find that the Eddington ratios (λ Edd ) and its popular proxy (L X /M * ) have a difference of 0.6 dex, on average, and a KS test indicates that they come from different distributions. Our sources exhibit a considerable scatter on the MBH - M * scaling relation, which can explain the difference between λ Edd and its proxy. We also modeled three evolution scenarios for each source to recover the integral properties at z = 0. Using the SFR and BHAR, we show a notable diminution in the scattering between MBH - M * . For the last scenario, we considered the SFH and a simple energy budget for the AGN accretion, and we retrieved a relation similar to the calibrations known for the local Universe. Our study covers ~1 deg 2 in the sky and is sensitive to biases in luminosity. Nevertheless, we show that, for bright sources, the link between the differential values (SFR and BHAR) and their decoupling based on an energy limit is the key that leads to the local M BH - M * scaling relation. In the future, we plan to extend this methodology to a thousand degrees of the sky using JPAS with an X-ray selection from eROSITA, to obtain an unbiased distribution of BHAR and Eddington ratios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Constraining nuclear data via cosmological observations: Neutrino energy transport and big bang nucleosynthesis

Here, we introduce a new computational capability that moves toward a self-consistent calculation of neutrino transport and nuclear reactions for big bang nucleosynthesis (BBN). Such a self-consistent approach is needed to be able to extract detailed information about nuclear reactions and physics beyond the standard model from precision cosmological observations of primordial nuclides and the cosmic microwave background radiation. We also calculate the evolution of the early universe through the epochs of weak decoupling, weak freeze-out and big bang nucleosynthesis (BBN) by simultaneously coupling a full strong, electromagnetic, and weak nuclear reaction network with a multi-energy group Boltzmann neutrino energy transport scheme. The modular structure of our approach allows the dissection of the relative contributions of each process responsible for evolving the dynamics of the early universe. Such an approach allows a detailed account of the evolution of the active neutrino energy distribution functions alongside and self-consistently with the nuclear reactions and entropy/heat generation and flow between the neutrino and photon/electron/positron/baryon plasma components. Our calculations reveal nonlinear feedback in the time evolution of neutrino distribution functions and plasma thermodynamic conditions. We discuss the time development of neutrino spectral distortions and concomitant entropy production and extraction from the plasma. These effects result in changes in the computed values of the BBN deuterium and helium-4 yields that are on the order of a half-percent relative to a baseline standard BBN calculation with no neutrino transport. This is an order of magnitude larger effect than in previous estimates. For particular implementations of quantum corrections in plasma thermodynamics, our calculations show a 0.4% increase in deuterium and a 0.6% decrease in 4 He over our baseline. The magnitude of these changes are on the order of uncertainties in the nuclear physics for the case of deuterium and are potentially significant for the error budget of helium in upcoming cosmological observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

The Design of a Distributed Key-Value Store for Petascale Hot Storage in Data Acquisition Systems

Data acquisition systems for high energy physics experiments readout terabytes of data per second from a large number of electronic components. They are thus inherently distributed systems and require fast online data selection, otherwise requirements for permanent storage would be enormous. Still, incoming data need to be buffered while waiting for this selection to happen. Each minute of an experiment can produce hundreds of terabytes that cannot be lost before a selection decision is made. In this context, we present the design of DAQDB (Data Acquisition Database) - a distributed key-value store for high-bandwidth, generic data storage in event-driven systems. DAQDB offers not only high-capacity and low-latency buffer for fast data selection, but also opens a new approach in high-bandwidth data acquisition by decoupling the lifetime of the data analysis processes from the changing event rate due to the duty cycle of the data source. This is achievable by the option to extend its capacity even up to hundreds of petabytes to store hours of an experiment’s data. Our initial performance evaluation shows that DAQDB is a promising alternative to generic database solutions for the high luminosity upgrades of the LHC at CERN.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Towards an Intelligent Data Delivery Service

The ATLAS Event Streaming Service (ESS) at the LHC is an approach to preprocess and deliver data for Event Service (ES) that has implemented a fine-grained approach for ATLAS event processing. The ESS allows one to asynchronously deliver only the input events required by ES processing, with the aim to decrease data traffic over WAN and improve overall data processing throughput. A prototype of ESS was developed to deliver streaming events to fine-grained ES jobs. Based on it, an intelligent Data Delivery Service (iDDS) is under development to decouple the "cold format" and the processing format of the data, which also opens the opportunity to include the production systems of other HEP experiments. Here we will at first present the ESS model view and its motivations for iDDS system. Then we will also present the iDDS schema, architecture and the applications of iDDS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Let’s get our hands dirty: a comprehensive evaluation of DAQDB, key-value store for petascale hot storage

Data acquisition systems are a key component for successful data taking in any experiment. The DAQ is a complex distributed computing system and coordinates all operations, from the data selection stage of interesting events to storage elements. For the High Luminosity upgrade of the Large Hadron Collider, the experiments at CERN need to meet challenging requirements to record data with a much higher occupancy in the detectors. The DAQ system will receive and deliver data with a significantly increased trigger rate, one million events per second, and capacity, terabytes of data per second. An effective way to meet these requirements is to decouple real-time data acquisition from event selection. Data fragments can be temporarily stored in a large distributed key-value store. Fragments belonging to the same event can be then queried on demand, by the data selection processes. Implementing such a model relies on a proper combination of emerging technologies, such as persistent memory, NVMe SSDs, scalable networking, and data structures, as well as high performance, scalable software. In this paper, we present DAQDB (Data Acquisition Database) — an open source implementation of this design that was presented earlier, with an extensive evaluation of this approach, from the single node to the distributed performance. Furthermore, we complement our study with a description of the challenges faced and the lessons learned while integrating DAQDB with the existing software framework of the ATLAS experiment.

Abed Abud, Adam↗
DOE OSTI2021

An intelligent Data Delivery Service for and beyond the ATLAS experiment

The intelligent Data Delivery Service (iDDS) has been developed to cope with the huge increase of computing and storage resource usage in the coming LHC data taking. iDDS has been designed to intelligently orchestrate workflow and data management systems, decoupling data pre-processing, delivery, and main processing in various workflows. It is an experiment-agnostic service around a workflow-oriented structure to work with existing and emerging use cases in ATLAS and other experiments. Here we will present the motivation for iDDS, its design schema and architecture, use cases and current status, and plans for the future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Boosting RDataFrame performance with transparent bulk event processing

RDataFrame is ROOT’s high-level interface for Python and C++ data analysis. Since it first became available, RDataFrame adoption has grown steadily and it is now poised to be a major component of analysis software pipelines for LHC Run 3 and beyond. Thanks to its design inspired by declarative programming principles, RDataFrame enables the development of highperformance, highly parallel analyses without requiring expert knowledge of multi-threading and I/O: user logic is expressed in terms of self-contained, small computation kernels tied together by a high-level API. This design completely decouples analysis logic from its actual execution, and opens several interesting avenues for workflow optimization. In particular, in this work we explore the benefits of moving internal data processing from an event-by-event to a bulkby-bulk loop. This refactoring dramatically reduces the framework’s runtime overheads; in collaboration with the I/O layer it improves data access patterns; it exposes information that optimizing compilers might use to auto-vectorize the invocation of user-defined computations; finally, while existing user-facing interfaces remain unaffected, it becomes possible to additionally offer interfaces that explicitly expose bulks of events, useful e.g. for the injection of GPU kernels into the analysis workflow. In order to inform similar future R&D, design challenges will be presented, as well as an investigation of the relevant timememory trade-off backed by novel performance benchmarks.

Guiraud, Enrico↗
DOE OSTI2026

An implicit-explicit time splitting strategy for the far SOL plasma fluid model with DG-FEM discretization

We consider a far scrape-off layer (SOL) plasma fluid model of ions that is governed by a Braginskiitype model: a one-dimensional, nonlinear system of advection-diffusion equations coupled with a diffusion equation for neutral particles. Our motivation for studying this system arises from the coupling between the edge plasma and radio-frequency (RF) heating, where solving a far SOL plasma fluid model provides critical insights into edge plasma dynamics. Numerical simulations of plasma fluid models require advanced computational techniques to achieve both efficiency and accuracy, especially when resolving the boundary layer in magnetically confined plasmas. In this work, we propose an implicit-explicit time operator splitting strategy that allows for an efficient solution algorithm, where the diffusive terms are treated semi-implicitly requiring only a linear solve, while the advection part is handled explicitly using a strong-stability-preserving Runge-Kutta (SSP-RK3) scheme. This leads to a fully decoupled system in which the diffusion and advection sub-problems can be solved separately, simplifying the overall solution procedure and allowing for efficient parallelization, which is particularly relevant for exploring the impact of RF heating on the SOL plasma. The main challenge of the discretization is due to the strong coupling between diffusion and advection, particularly through the boundary conditions. This makes implementation of such a scheme in an accurate and stable manner nontrivial. We discuss in detail how to split the equations and manage boundary conditions to maintain stability and well-posedness for each subsystem. We also describe a spatial discretization approach, based on the discontinuous Galerkin finite element method (DG-FEM) and present numerical results for a one-dimensional system.

Burkovska, Olena [ORNL] (ORCID:0000000163101130)↗
DOE OSTI2023

A Novel Partitioned Approach for Reduced Order Model—Finite Element Model (ROM-FEM) and ROM-ROM Coupling

Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and multiscale applications. In this work, we consider a scenario in which one or more of the “codes” being coupled are projection-based reduced order models (ROMs), introduced to lower the computational cost associated with a particular component. We simulate this scenario by considering a model interface problem that is discretized independently on two non-overlapping subdomains. Here we then formulate a partitioned scheme for this problem that allows the coupling between a ROM “code” for one of the subdomains with a finite element model (FEM) or ROM “code” for the other subdomain. The ROM “codes” are constructed by performing proper orthogonal decomposition (POD) on a snapshot ensemble to obtain a low-dimensional reduced order basis, followed by a Galerkin projection onto this basis. The ROM and/or FEM “codes” on each subdomain are then coupled using a Lagrange multiplier representing the interface flux. To partition the resulting monolithic problem, we first eliminate the flux through a dual Schur complement. Application of an explicit time integration scheme to the transformed monolithic problem decouples the subdomain equations, allowing their independent solution for the next time step. We show numerical results that demonstrate the proposed method’s efficacy in achieving both ROM-FEM and ROM-ROM coupling.

de Castro, Amy↗
DOE OSTI2015

Status of transmission line and matching network design and testing for the ITER ion cyclotron heating and current drive system

The ITER Ion Cyclotron Heating and Current Drive System is required to deliver 20 MW of RF Power in the frequency range 40-55 MHz to ITER plasmas for pulse lengths up to 3600 s. Components used in the transmission line and matching system include 305 mm diameter, Z0 = 50 Ω components with gas cooled inner conductors, and 330 mm diameter, Z0 = 20 Ω components with water-cooled inner conductors. All operate at pulse lengths up to 3600 s. Components used include transmission line sections, gas barriers, hybrid power splitters, stubs, hybrid phase shifters, coaxial 4-port switches, and vacuum capacitors. The system uses pre-matching near the antenna and a matching network ~20 m away, including decouplers that compensate for the mutual inductance between antenna array elements. Some 50 Ω component test articles have been fabricated and will be shown. High power RF test fixtures have been constructed including a resonant ring that produces 6 MW of circulating power with 340 kW input power and VSWR as low as 1.15. It has been used to investigate the dependence of inner conductor temperature on gas velocity at power levels up to ~6 MW for pulse lengths up to 1 hour.

Goulding, Richard↗
DOE OSTI2015

Interfacial structure in epitaxial perovskite oxides on (001) Ge crystal

We investigated the interfacial structure of hetero-epitaxial SrZr{sub 0.68}Ti{sub 0.32}O{sub 3} thin film deposited on (001) Ge single crystal via transmission electron microscopy (TEM). The results from high-resolution scanning TEM and electron energy-loss spectroscopy show an atomically abrupt interface without secondary phase. We found misfit dislocations with Burgers vector of 1/2a 〈111〉 and threading dislocations with Burgers vector of a 〈100〉. Furthermore, we observed the coupling between dislocation half-loop and anti-phase boundary induced by the lattice terrace of Ge along 〈100〉 direction and their decoupling after annealing. We proposed models based on half-loop theory to interpret the coupling and the dislocation reactions.

36 MATERIALS SCIENCE↗