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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A proximity-focusing RICH detector for the ePIC Experiment at the EIC

The Electron-Proton/Ion Collider Experiment (ePIC) will be a large, multi-purpose detector to be installed at the Electron-Ion Collider (EIC) being built at Brookhaven National Laboratory. As robust particle identification (PID) capabilities are essential for fully realizing the EIC science program, ePIC contains several PID subsystems spanning different angular ranges. PID capability in the electron-going endcap is provided by a proximity-focusing Ring Imaging Cherenkov detector (pfRICH) designed to deliver at least 3σ separation between pions and kaons for momenta up to 7 GeV/ c . It will also aid with electron-hadron discrimination at low momentum and assist in the determination of the collision time (t 0 ). This contribution will summarize the design of the pfRICH as well as ongoing fabrication and component testing efforts. geant-based performance simulations will also be discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Observation of three-proton-decaying resonant states in 21 Al

The structure of the proton-unbound nucleus 21 Al has been studied via proton transfer from a 9 Be target to a 20 Mg beam at E/A = 103 MeV. Three resonant states in 21 Al are identified by the invariant-mass reconstruction of 18 Ne + 3p events. The decay-energy spectra for the two subsystems of 21 Al , i.e. 18 Ne+ 1 p and 18 Ne+ 2 p , indicate that the observed resonant state with the lowest energy has decay branches consisting of three sequential steps of one-proton decay. Based on the ab initio and the distorted-wave Born approximation (DWBA) calculations, this resonant state at Ε ⁎ = 6.09(11) MeV likely has a spin-parity of (1/2 + - 7/2 + ). Meanwhile, the possibility that the observed resonant peak represents an admixture of several states cannot be ruled out. The good isospin-symmetry of the low-lying states with d 5/2 , d 3/2 configurations in the 21 Al- 21 O pair and the ab initio calculations indicate weak configuration mixing between the s - and d -orbital components. The systematics of experimental energy differences between the 5/2 + ground state and lowest-lying 3/2 + excited state for isotopes (isotones) of Z(N) = 13 suggest a likely semimagic nature of 21 Al.

21Al↗
DOE OSTI2026

Cost estimation of balance of plant equipment scale up for proton exchange membrane water electrolyzer systems

Water electrolyzers that use electricity to split water into hydrogen and oxygen could be a key technology for increasing hydrogen supply to meet expanded and emerging market applications, although currently the capital costs of these electrolyzers are high. Here we examine cost reductions that might be achieved by scaling up proton exchange membrane (PEM) electrolyzer systems and leveraging economies of scale through balance of plant (BOP) components for system sizes between 1 MW and 1 GW. We estimate BOP equipment capital costs of about $\$$848/kW at 1 MW, potentially decreasing to $\$$87/kW at 1 GW (2022-dollar year basis) with most of the cost reduction happening as systems scale from 1 MW to 100 MW. We find that BOP subsystems hydrogen drying and water knockout benefited the most from economies-of-scale cost reductions, and piping, instrumentation, and housing and power electronics were less impacted. These cost reductions from economies of scale could be more significant than estimated cost reductions from manufacturing scale-up reported in literature. These results add to the knowledge base that could guide optimal system designs that balance process scale-up with plant modularization and numbering-up. We also estimate that scaling up BOP could potentially lower the levelized cost of hydrogen (LCOH) by $\$$1.7-$\$$4.6/kg, depending on the scale-up magnitude and the plant capacity factor.

08 HYDROGEN↗
DOE OSTI2026

Heliostat sizing methodology for concentrating solar thermal industrial process heat projects

This study presents a method to obtain a heliostat size that minimizes the levelized cost of heat (LCOH) of a heliostat-based concentrating solar thermal system for applications of solar heating for industrial processes at operating temperatures from 565 to 1550°C. The method extends prior work by embedding a routine for system design that obtains near-optimal subsystem sizes, increasing the fidelity of drive cost functions, and adding an optical performance model to supplement the previously developed cost models, which we update to reflect current pricing trends. An illustrative business case is developed for Daggett, California, targeting specified annual thermal energy outputs of 50 to 400 GWh th . Optical performance is modeled using verified estimates from the literature. A surrogate heliostat cost model, derived from commercial heliostat designs and scaled for production volume, installation, and operations and maintenance costs, is used to develop cost functions. Results show that heliostat size strongly affects the LCOH, producing a characteristic U-shaped trend with a robust near-optimal window of 7-20 m 2 ; the heliostat size producing the lowest project cost in our study grows slightly as the project size increases, and is reduced as the operating temperature increases. The findings in this study are consistent with the general trend of smaller heliostats being deployed at existing projects for high-temperature industrial process heat and reflect the significant reduction in power electronics and other per-heliostat costs. The methodology we propose is general and can be tailored to revised cost curves as the technology continues to evolve.

14 SOLAR ENERGY↗
DOE OSTI2026

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications

One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application to large molecules and extended materials. Quantum embedding offers a promising solution by partitioning complex systems into manageable subsystems. In this Review, we highlight recent advances in multireference density matrix embedding and localized active space self-consistent field approaches for complex molecules and extended materials. We discuss both classical implementations and the emerging potential of these methods on quantum computers. Here, by extending classical embedding concepts to the quantum landscape, these algorithms have the potential to expand the reach of multireference methods in quantum chemistry and materials.

Algorithms↗
DOE OSTI2024

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for practical applications. This work introduces a hybrid quantum-stochastic algorithm to effectively replace the N-representability conditions. The algorithm consists of applying to an initial N-body density matrix a sequence of unitary evolution operators constructed from a stochastic process that successively approaches the reduced state of the density matrix on a p-body subsystem, represented by a p-RDM, to a target p-body matrix, potentially a p-RDM. The generators of the evolution operators follow the well-known adaptive derivative-assembled pseudo-Trotter method (ADAPT), while the stochastic component is implemented by using a simulated annealing process. The resulting algorithm is independent of any underlying Hamiltonian, and it can be used to decide whether a given p-body matrix is N-representable, establishing a criterion to determine its quality and correcting it. We apply the proposed hybrid ADAPT algorithm to alleged reduced density matrices from a quantum chemistry electronic Hamiltonian, from the reduced Bardeen–Cooper–Schrieffer model with constant pairing, and from the Heisenberg XXZ spin model. In all cases, the proposed method behaves as expected for 1-RDMs and 2-RDMs, evolving the initial matrices toward different targets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V emb , determined via functional optimization. The optimized effective potential (OEP) process used to optimize V emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H 2 dissociative adsorption on a Cu(111) surface, H 2 O adsorption on a Pt(111) surface, and aqueous [Ca 2+ –SO 4 2– ] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V emb is much more expensive than subsequent embedded high-level electron correlation calculations.

approximation↗
DOE OSTI2025

Hard–Soft Acid–Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis

We employ the fundamental chemical concepts of hard− soft acid−base to formulate general principles governing excited-state dynamics in zinc porphyrin (ZnP)/carbon nanotube (CNT) hybrids for energy photoconversion. Atomistic quantum dynamics simulations demonstrate that electron-withdrawing and donating substituents at the ZnP β-pyrrolic position strongly influence the dynamics. ZnP photoexcitation produces subpicosecond electron transfer (ET) from ZnP to CNT, in agreement with the experiment. Substitutions of CN by H and tBu accelerate the ET. The trend is directly related to the hard−soft acid−base concept because the soft−soft interaction between the t Bu- ZnP acid and the mild CNT base enhances the donor−acceptor coupling. Longer coherence and more active vibrational modes facilitate the ET in t Bu-ZnP/CNT. Electron−hole recombination in CN-ZnP/CNT occurs on a hundred picosecond time scale, nicely corroborated by the experiment. The exciton lifetime is extended beyond a nanosecond by the substitutions. The soft−soft interaction in t Bu-ZnP/ CNT increases the splitting between the highest occupied orbitals of the two subsystems, reduces their mixing, and decreases nonadiabatic coupling between the ground and excited states. Rapid decoherence and involvement of low-frequency vibrations favor longer lifetimes. Our investigation reveals that larger p K a of the β-pyrrolic acid gives rapid ET and slow recombination and provides detailed mechanistic information, essential for future optoelectronic applications.

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

ITER ECH Transmission Line System Design and Status

The electron cyclotron (EC) heating & current drive (H&CD) system on ITER provides plasma heating by generating, transmitting, and launching high-intensity, high-frequency (170 GHz) electromagnetic wave energy steerable across the plasma cross-section. The transmission line (TL) subsystem connects the Matching Optics Unit (MOU) on each of the 24 gyrotrons to the 32 feed points in the four upper launchers and the 24 feed points in the equatorial launcher. Each TL must be able to operate at up to 1.2 MW of input power for up to 1 hour pulse lengths. The TL system contains 50 mm water-cooled corrugated waveguide, 90o miter bends, 140o miter bends, polarizer miter bend pairs, switches, expansion units, pumpouts, DC breaks, MOU-TL adapters, Radio Frequency (RF) loads, and isolation shutter valves. A detailed finite element analysis has been used to verify the thermo-mechanical performance of each component. The microwave performance has been analyzed using a 2-D electromagnetic code combined with a Monte Carlo code. This approach allows the impact of manufacturing and installation tolerances to be assessed and optimized to provide a high probability of achieving the system performance requirements. Prototypes of the waveguide and TL components have been fabricated and tested at high-power. Production contracts are now being issued for fabrication and delivery of the waveguide and components to ITER.

Hanson, Gregory↗
DOE OSTI2025

On-the-fly data set combinations with RNTuple

With the expected data volume increase for HL-LHC and the even more complex computing challenges set by future colliders, the need for efficient data storage and processing becomes more pressing. ROOT’s next-generation data format and I/O subsystem, RNTTuple, is designed to address these challenges. RNTTuple already demonstrates a clear improvement in storage and I/O efficiency, as well as overall stability and robustness with respect to its predecessor, TTTree. These improvements provide a solid baseline to introduce novel extensions to common high-energy and nuclear physics (HENP) workflows. Notably, many workflows could benefit from the ability to arbitrarily join and chain data set samples at runtime, which could reduce overall storage requirements and improve application runtime and ergonomics. In this paper, we present the RNTupleProcessor, which enables HENP data set combinations with RNTuple. We will discuss the main design considerations, present the interfaces to support data set combinations and show how they integrate in typical workflows.

de Geus, Florine Willemijn [CERN; Twente U., Ensch↗
DOE OSTI2025

ROOT RNTuple and EOS: The Next Generation of Event Data I/O

For several years, the ROOT team is developing the new RNTuple I/O subsystem in preparation of the next generation of collider experiments. Both HL-LHC and DUNE are expected to start data taking by the end of this decade. They pose unprecedented challenges to event data I/O in terms of data rates, event sizes, and event complexity. At the same time, the I/O landscape is becoming more diverse. HPC cluster file systems and object stores, NVMe disk cache layers in analysis facilities, and S3 storage on cloud resources are mixing with traditional XRootD-managed spinning disk pools.The ROOT team will finalize a first production version of the RNTuple binary format by the end of 2024. After this point, ROOT will provide backward compatibility for RNTuple data. This contribution provides an overview of the RNTuple feature set, the related R&D activities and the long-term vision for RNTuple. We report on performance, interface design, tooling, robustness, integration with experiment frameworks, and validation results, as well as recent R&D on parallel reading and writing and exploitation of modern hardware and storage systems. We will give an outlook on possible future features after a first production release.Collaboratively, the IT and EP departments at CERN have launched a formal project within the Research and Computing sector to evaluate the novel data format for physics analysis data utilized in LHC experiments and other fields. This part of the project focuses on validating the scalability of the EOS storage backend during the transition from the over 25 years old TTree production format to the newly developed RNTuple format, using both replicated and erasure-coded storage profiles.

Blomer, Jakob [CERN]↗
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 OSTI2026

Lab-Scale Cable-Driven Parallel Robot Prototype for Automated Prefabricated Component Manipulation

This paper presents the design and evaluation of a lab-scale cable-driven parallel robot (CDPR) developed as a flexible platform for automated installation of prefabricated components onto exterior building envelopes. Traditional manual installation methods for prefabricated components, which depend on scaffolding, cranes, cherry pickers, and verbal coordination, are not only labor-intensive and error-prone but also face significant limitations in dense urban environments due to site access constraints. To address these challenges, we developed a lab-scale CDPR platform capable of autonomously transporting building envelope components from a designated pickup zone to their target installation location, minimizing the need for human intervention. This study describes the system’s mechanical design, actuation architecture, real-time feedback system, and control strategy of the CDPR, and evaluates its performance in a laboratory environment. The robot’s actuation system uses torque control for end-effector manipulation. The robot’s real-time pose feedback comes from a construction-grade total station and a wireless inertial measurement unit (IMU), which together support precise end-effector control. Experimental results demonstrate the successful integration of the hardware, sensing, state estimation, and control subsystems. Preliminary tests showed that our lab-scale prototype can position the end effector with an error of less than 3 mm, which is a level of precision not previously achieved by existing CDPRs in construction applications. The key findings are twofold: (1) torque-only control is necessary but not sufficient for minimizing final pose error, and (2) incorporating real-time pose feedback can achieve the desired placement accuracy.

Liu, Yifang [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2024

Mixed-mode oscillations in a three-timescale coupled Morris–Lecar system

Mixed-mode oscillations (MMOs) are complex oscillatory behaviors of multiple-timescale dynamical systems in which there is an alternation of large-amplitude and small-amplitude oscillations. It is well known that MMOs in two-timescale systems can arise either from a canard mechanism associated with folded node singularities or a delayed Andronov–Hopf bifurcation (DHB) of the fast subsystem. While MMOs in two-timescale systems have been extensively studied, less is known regarding MMOs emerging in three-timescale systems. In this work, we examine the mechanisms of MMOs in coupled Morris–Lecar neurons with three distinct timescales. We investigate two kinds of MMOs occurring in the presence of a singularity known as canard-delayed-Hopf (CDH) and in cases where CDH is absent. In both cases, we examine how features and mechanisms of MMOs vary with respect to variations in timescales. Our analysis reveals that MMOs supported by CDH demonstrate significantly stronger robustness than those in its absence. Moreover, we show that the mere presence of CDH does not guarantee the occurrence of MMOs. This work yields important insights into conditions under which the two separate mechanisms in two-timescale context, canard and DHB, can interact in a three-timescale setting and produce more robust MMOs, particularly against timescale variations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Electrical design of the flexible imaging diffraction diagnostic for laser experiments (FIDDLE) at the National Ignition Facility (NIF)—Requirements, design, and performance

The Flexible Imaging Diffraction Diagnostic for Laser Experiments (FIDDLE) is a newly developed diagnostic for imaging time resolved diffraction in experiments at the National Ignition Facility (NIF). It builds on the successes of its predecessor, the Gated Diffraction Development Diagnostic (G3D). The FIDDLE was designed to support eight Daedalus version 2 sensors (six more hCMOS sensors than any other hCMOS-based diagnostic in NIF to date) and an integrated streak camera. We will review the electrical requirements, design, and performance of the electrical subsystems that were created to support this large number of cameras in the FIDDLE. The analysis of the data that the FIDDLE is intended to collect relies heavily on the accurate and well-understood timing of each sensor. We report camera-to-camera timing jitter of less than 100 ps rms and sensor integration times of 2.2 ns FWHM in 2-2 timing mode. Additionally, diffraction experiments on the NIF produce electric fields (EMI) on the order of 1 kV/m, which have been observed to negatively impact the performance of some electrical components of the FIDDLE. We report on the results of testing hCMOS camera electronics in a similar EMI environment generated in an offline lab. In addition, we also summarize the use of a novel approach to using a vector network analyzer as an EMI leak detector to understand and reduce the negative impacts of EMI on the FIDDLE.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

A customizable data management framework for high-repetition-rate high-energy-density science

The high-energy-density (HED) physics community is moving toward a new paradigm of high-repetition-rate (HRR) operation. To fully leverage the scientific power of HRR HED facilities, all of the components of each subsystem (laser, targetry, and performance diagnostics) must be connected and synchronized in a reliable and robust manner while the data acquired are tagged and archived in real time. To this end, GA has begun developing a generalized NoSQL-database framework, the MongoDB repository for information and archiving. An organizational strategy has been developed that shifts HED data organization from a shot-based to a diagnostic-based approach in order to increase archival and retrieval efficiency that lends itself to optimization applications. This work is a first step in pushing HRR HED science toward data management solutions that emphasize machine actionability and aim to stimulate community engagement to define data standards in HED science.

Instruments & Instrumentation↗
DOE OSTI2025

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Hybrid renewable energy systems

In the pursuit of ecologically sustainable and resilient energy systems, increasingly more attention is being devoted to a diversity of energy generation and storage methods. As the landscape of generation technology gains nuance and complexity, a wide-ranging set of technical questions has emerged, touching on topics that range from control and optimization of hybrid systems to finance and economic viability to multi-fidelity modeling and scientific machine learning. In the context of this special issue, hybrid renewable energy systems are any systems that consider the combined dynamics of more than one form of generation, storage, or grid subsystem. Research endeavors have delved into improving the flexibility of energy systems by utilizing existing resources, introducing novel operational strategies, deploying enhanced renewable forecasts, and exploring emerging technologies. In conclusion, the interconnection among various sectors has garnered heightened attention, not only due to the provision of additional tradable energy products but also for furnishing flexible headroom to system operators.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗