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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 OSTI2026

Prospects for detecting UF6 hydrolysis intermediates by mass spectrometry, resonance Raman, and NQR spectroscopy

Simulations are performed to consider several spectrometric and spectroscopic candidates for elucidating the mechanism of the hydrolysis of uranium hexafluoride (UF6). This study is among the first to benchmark the def-mTZVP basis sets for actinide-containing molecules, and it is shown to be a suitable basis set for surveying geometrical structures and vibrational spectra when used in conjunction with density functional theory. An experiment is proposed coupling mass spectrometric ion selection with vibrational spectroscopy, and supporting infrared and Raman spectral simulations demonstrate that ionization blue-shifts bands and can change their qualitative features. Ultraviolet resonance Raman is shown to have good prospects for discriminating U–O–U bridged intermediates, evidence for which was observed recently [L. E. McNamara et al., J. Phys. Chem. A 130, 775–786 (2026)]. As a more speculative approach, we also consider the prospect of addressing 233U or 235U nuclei by quadrupole resonance (NQR) spectroscopy for assigning early stage intermediate complexes. In doing so, we provide a first order-of-magnitude estimate for the collision-induced NQR signal for the UF6 dimer, which is of interest for the interpretation of a fast decoherence time observed in liquid-phase nuclear magnetic resonance. Having provided critical insights into the formation and stability of UF6 hydrolysis intermediates in previous studies, this computational spectroscopy survey is expected to help guide and expedite future laboratory campaigns.

Lutz, Jesse J. [Center for Computing Research, San↗
DOE OSTI2025

Effective field theories for collective excitations of atomic nuclei

Collective modes emerge as the relevant degrees of freedom that govern low-energy excitations of atomic nuclei. These modes—rotations, pairing rotations, and vibrations—are separated in energy from non-collective excitations, making it possible to describe them in the framework of effective field theory. Rotations and pairing rotations are the remnants of Nambu–Goldstone modes from the emergent breaking of rotational symmetry and phase symmetries in finite deformed and finite superfluid nuclei, respectively. The symmetry breaking severely constrains the structure of low-energy Lagrangians and thereby clarifies what is essential and simplifies the description. The approach via effective field theories exposes the essence of nuclear collective excitations and is defined with a breakdown scale in mind. This permits one to make systematic improvements and to estimate and quantify uncertainties. Effective field theories of collective excitations have been used to compute spectra, transition rates, and other matrix elements of interest. In particular, predictions of the nuclear matrix element for neutrinoless double beta decay then come with quantified uncertainties. This review summarizes these results and also compares the approach via effective field theories to well-known models and ab initio computations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF) theory, deliver the desired accuracy, but have impractical scaling for modeling biosystems with thousands of atoms. Combining molecular fragmentation with MP2 perturbation theory, this study presents an innovative approach that enables biomolecular-scale ab initio molecular dynamics (AIMD) simulations at WF theory level. Leveraging the resolution-of-the-identity approximation for Hartree-Fock and MP2 gradients, our approach eliminates computationally intensive four-center integrals and their gradients, while achieving near-peak performance on modern GPU architectures. The introduction of asynchronous time steps minimizes time step latency, overlapping computational phases and effectively mitigating load imbalances. Utilizing up to 9,400 nodes of Frontier and achieving 59% (1006.7 PFLOP/s) of its double-precision floating-point peak, our method enables us to break the million-electron and 1EFLOP/s barriers for AIMD simulations with quantum accuracy.

Kurzak, Jakub↗
DOE OSTI2021

Using Pilot Jobs and CernVM File System for Simplified Use of Containers and Software Distribution

High Energy Physics (HEP) experiments entail an abundance of computing resources, i.e. sites, to run simulations and analyses by processing data. This requirement is fulfilled by local batch farms, grid sites, private/commercial clouds, and supercomputing centers via High Throughput Computing (HTC). The growing needs of such experiments and resources being prone to trends of heterogeneity make it difficult for physicists to handle these resources directly. Additionally, HEP collaborations heavily rely on data and software releases, typically in the order of tens of gigabytes, while conducting simulations and analyses. Hence, aspects of scalability, reliability, and maintenance become crucial with regards to the distribution of the necessary data and software stack. The GlideinWMS [4] framework helps with the resource management problem by using pilot jobs, aka Glideins, to provision reliable elastic virtual clusters. Glideins are submitted to unreliable heterogeneous resources which are validated and customized by the Glideins to make the worker nodes available for end-user job execution. On the other hand, the CernVM File System (CernVM-FS or CVMFS) [1] helps with data distribution. It is a write-once, read-everywhere filesystem used to deploy scientific software to thousands of nodes on a worldwide distributed computing infrastructure. CVMFS is based on the Hyper Text Transfer Protocol and has been widely used within the particle physics community for (1) distributing experiment software and data such as calibrations, and (2) facilitating containerization by efficiently hosting container images along with providing containerization software, especially Singularity [3] GlideinWMS relies on CVMFS installed locally on the computing resources to satisfy the experiments' software needs. This requires system administrators' effort to install and maintain CVMFS at the sites and limits the use of sites, especially HPC resources, that do not have CVMFS installed. This poster presents a solution, taking advantage of Glideins to provide CVMFS at most sites without the need for a local installation. Doing so expands the pool of resources available for HEP experiments and reduces the effort of system administrators for current resources. Additionally, the proposed solution allows GlideinWMS to also start Singularity [3], a containerization software that can run unprivileged, on sites where neither CVMFS nor Singularity are available, including HPC sites. The benefits provided by this solution are: (1) lower overhead for site administrators in that they have less software to install, (2) an expanded pool of resources that run user jobs with easy access to software and data provided by CVMFS, thus making life easier for the scientists, and (3) improved flexibility to use HPC resources by enabling GlideinWMS pilot jobs to support HPC sites.

Urs, Namratha↗
DOE OSTI2024

Nitrogen Vacancy Centers in Diamond for Stress Sensing Applications: Theory and Experiments

Sensing of stress under high elevated environmental conditions with high resolution has critical importance for range of applications including earth’s subsurface scanning and geological CO2 storage monitoring. Using first principles density functional theory (DFT) approach combined with the theoretical modelling of low energy Hamiltonian, here we investigate a novel approach to detect unprecedented level of pressure by taking advantage of solid-state electron’s spin of Nitrogen vacancy (NV) centers in nanodiamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of diamond supercell hosting a single NV center. A low energy Hamiltonian is developed that includes effect of stress on the energy level of ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict the pressure sensing of up to 0.3 MPa/√Hz. We show superiority of the quantum sensing over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. The proposed quantum stress sensing could be useful to measure earth’s subsurface vibrations. Our results open avenues for development of sensing technology with a high sensitivity and resolution under extreme pressure conditions that potentially has a wider applicability than existing pressure sensing technologies.

Paudel, Hari P.↗
DOE OSTI2025

MaTableGPT: GPT‐Based Table Data Extractor from Materials Science Literature

Abstract Efficiently extracting data from tables in the scientific literature is pivotal for building large‐scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule‐based extractions are an ineffective approach. To overcome this challenge, the study presents MaTableGPT, which is a GPT‐based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow‐up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieves an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero‐shot, few‐shot, and fine‐tuning, the study presents a Pareto‐front mapping where the few‐shot learning method is found to be the most balanced solution owing to both its high extraction accuracy (total F1 score >95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

Yi, Gyeong Hoon [Computational Science Research Ce↗
DOE OSTI2024

Sensing at the Nanoscale Using Nitrogen-Vacancy Centers in Diamond: A Model for a Quantum Pressure Sensor

The sensing of stress under harsh environmental conditions with high resolution has critical importance for a range of applications including earth’s subsurface scanning, geological CO2 storage monitoring, and mineral and resource recovery. Using a first-principles density functional theory (DFT) approach combined with the theoretical modelling of the low-energy Hamiltonian, here, we investigate a novel approach to detect unprecedented levels of pressure by taking advantage of the solid-state electronic spin of nitrogen-vacancy (NV) centers in diamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of a diamond supercell hosting a single NV center. A low-energy Hamiltonian is developed that includes the effect of stress on the energy level of a ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict pressure sensing of up to 0.3 MPa/Hz using the experimentally measured spin dephasing time. We show the superiority of the quantum sensing approach over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. Importantly, we propose a quantum manometer that could be useful to measure earth’s subsurface vibrations as well as for pressure detection and monitoring in high-temperature superconductivity studies and in material sciences. Our results open avenues for the development of a sensing technology with high sensitivity and resolution under extreme pressure limits that potentially has a wider applicability than the existing pressure sensing technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Small-molecule modulation of β-arrestins

β-Arrestins are multifunctional regulators of G-protein-coupled receptor (GPCR) signalling and orchestrate diverse downstream signalling events and physiological responses across the GPCR superfamily. Although GPCR pharmacology has advanced to target orthosteric and allosteric sites, as well as G proteins and GPCR kinases, direct chemical tools to modulate β-arrestin activities have remained conspicuously absent. Here we report the identification of small-molecule inhibitors that selectively target β-arrestins and delineate their mechanism of action through integrated pharmacological, biochemical, biophysical and structural analyses. These inhibitors disrupt β-arrestin engagement with agonist-activated GPCRs, impairing desensitization, internalization and β-arrestin-dependent physiological functions while sparing G protein–receptor coupling. Cryo-electron microscopy, molecular dynamics simulations and structure-guided mutagenesis reveal that one modulator, Cmpd-5, engages a pocket within the central crest of β-arrestin1 formed by the middle, C and lariat loops, a critical receptor-binding interface, stabilizing a distinct conformation that is incompatible with full β-arrestin–receptor engagement. Together, these findings establish a mechanistic framework for β-arrestin modulation, reveal a novel allosteric site for structure-based drug design, and open new avenues for transducer-targeted, pathway-specific GPCR therapeutic agents.

Kahsai, Alem W. [Duke University, Durham, NC (Unit↗
DOE OSTI2023

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Higgs Inflation and the Electroweak Gauge Sector

Abstract We introduce a method that allows the Higgs to be the inflaton. The Higgs is considered as a pseudo‐Nambu‐Goldstone (pNG) boson of a global coset symmetry , which is spontaneously breaks at an energy scale . A suitable Chern−Simons (CS) interaction is given to it, with representing the dimensionless CS coupling strength and an decay constant. As a result, slow‐roll inflation occurs via ‐induced friction down a steep sinusoidal potential. To obey electroweak symmetry, the lowest‐order CS interaction is required to be quadratic in the Higgs, with the coupling strength . Higher‐order interaction terms keep the full Lagrangian nearly invariant under the approximate pNG shift symmetry. Employing the simplest symmetry coset , ‐folds of inflation occur when . Successfully explaining inflation necessitates small values of the decay constant, ; this in turn requires large , which is ruled out by electric dipole measurements. Although the electroweak hierarchy problem while achieving successful inflation, the real benefit is found in providing a different path to identifying the Higgs as the inflaton, outside the standard modified‐gravity framework.

Alexander, Stephon [Brown Center for Theoretical P↗
DOE OSTI2026

NREL Overview of Grid-Tied Power Electronics

This presentation focuses on the power electronics related research efforts carried out by researchers at the Power Systems Engineering Center at NREL.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

HPC at NREL: FY 2019

Brochure featuring Fiscal Year 2019 accomplishments at the NREL High-Performance Computing User Facility and Data Center at the Energy Systems Integration Facility, including information on the facility's HPC systems as well as highlights from several modeling and simulation projects across the spectrum of energy efficiency and renewable energy technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantum many-body calculations using body-centered cubic lattices

It is often computationally advantageous to model space as a discrete set of points forming a lattice grid. This technique is particularly useful for computationally difficult problems such as quantum many-body systems. For reasons of simplicity and familiarity, nearly all quantum many-body calculations have been performed on simple cubic lattices. Since the removal of lattice artifacts is often an important concern, it would be useful to perform calculations using more than one lattice geometry. In this paper we show how to perform quantum many-body calculations using auxiliary-field Monte Carlo simulations on a three-dimensional body-centered cubic (BCC) lattice. As a benchmark test we compute the ground state energy of 33 spin-up and 33 spin-down neutrons in the unitary limit, which is an idealized limit where the interaction range is zero and scattering length is infinite. As a fraction of the free Fermi gas energy E FG , we find that the ground state energy is E 0 /E FG =0.369(2),0.371(2), using two different definitions of the finite-system energy ratio. This is in excellent agreement with recent results obtained on a cubic lattice [He et al., Phys. Rev. A 101, 063615 (2020)]. We find that the computational effort and performance on a BCC lattice is approximately the same as that for a cubic lattice with the same number of lattice points. We discuss how the lattice simulations with different geometries can be used to constrain the size of lattice artifacts in simulations of continuum quantum many-body systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

A Survey on the Expanding Scope and Interdisciplinary Opportunities for Processing-in-Memory Techniques

Processing-in-Memory (PIM) is emerging as a practical path to overcome the limitations of traditional von Neumann architectures. At its core, PIM systems implement computing primitives such as logic operations and multiply-accumulate acceleration through compute-in-memory, near-memory processing, or hybrid designs. The role of memory cells varies widely across technologies, acting as inputs, outputs, or analog accumulators through bit-lines and sense amplifiers. This diversity creates trade-offs in precision, bandwidth, latency, and programmability, making it difficult to build a unified understanding on the progress of the field. In this survey, we organize recent advances of PIM into three areas. First, we discuss the progress on the architectural optimizations of PIM and its integration with both DRAM and emerging non-volatile memories. Second, we examine how PIM is being used to accelerate key computing domains, including generative AI workloads and high-performance kernels, along with new approaches. Third, we highlight the growing adoption of PIM in computational sciences, where it is being applied to solve interdisciplinary problems such as genome analysis, mRNA quantification, mass spectrometry, quantum circuit simulation, wave modeling, and secure computation. Finally, we synthesize the major challenges that continue to slow PIM adoption, including manufacturing constraints, power delivery, thermal reliability, data consistency, runtime and memory-management coordination, and the difficulty of building portable software abstractions without sacrificing commercial viability. This work provides an updated, structured perspective on PIM’s potential across computing and computational sciences and the barriers that must be solved for it to reach its full impact.

Asifuzzaman, Kazi [Oak Ridge National Laboratory (↗
DOE OSTI2025

Overset-Grid Method with Smooth Orbital Partitioning for Molecular Scattering Calculations

To solve molecular photoionization and electron scattering problems, we use an overset-grid representation of electronic continuum functions, which has an extended central spherical grid that overlaps small spherical grids (subgrids) centered on each atom of a polyatomic molecule. Here, in this work, we present an improved algorithm that smoothly partitions the total wave function between the central grid and the atomic subgrids. The smooth partitioning allows one to use approximately one-fourth the number of partial waves on the central grid compared to our previous implementation with switching functions. The resulting numerical method for treating electron scattering and photoionization of polyatomic molecules combines the accuracy and flexibility of pure numerical grid representations with the rapid convergence of hybrid combinations of atom-centered basis-set expansions and grid methods. The overset-grid representation is implemented using the complex Kohn variational principle for scattering and photoionization amplitudes. The faster convergence with respect to the number of central grid partial waves is demonstrated and accuracy is verified by comparisons with the previous implementation and with far more computationally demanding single-center numerical expansions in electron-molecule scattering and photoionization calculations on the neon dimer (Ne 2 ) system, carbon tetrafluoride (CF 4 ) molecule, and the pyridine (C 5 H 5 N) molecule in the static-exchange approximation.

Molecules↗
DOE OSTI2023

The HPC Container Experience on the Summit Supercomputer

Containers are seeing widespread use in the world of High Performance Computing, with many HPC Centers either providing their own containerization solution or adopting existing ones like Singularity and Apptainer. The demand for containerization options come from users who want to take advantage of the portability and reproducibility containers can provide, as well as being able to build and use applications that are only distributed in container form or are otherwise unsuited to natively run in an HPC environment. The users served by the Oak Ridge Leadership Computing Facility are no exception. We go over the past and current containerization offerings at the Oak Ridge Leadership Computing Facility, mainly focusing on the Summit supercomputer. We arrive at using a combination of Podman and Singularity to allow users to build and run containers directly on Summit, without requiring external resources or hardware for any step of the process. We look at a couple of projects running on Summit that greatly benefited from being able to use containers on Summit. And we compare benchmarks running natively and in containers on Summit at different scales, observing minimal performance difference and consistent behavior across all tests.

Abraham, Subil↗
DOE OSTI2025

Quantum annealing-assisted lattice optimization

High Entropy Alloys (HEAs) have drawn great interest due to their exceptional properties compared to conventional materials. The configuration of HEA system is considered a key to their superior properties, but exhausting all possible configurations of atom coordinates and species to find the ground energy state is extremely challenging. In this work, we proposed a quantum annealing-assisted lattice optimization (QALO) algorithm, which is an active learning framework that integrates the Field-aware Factorization Machine (FFM) as the surrogate model for lattice energy prediction, Quantum Annealing (QA) as an optimizer and Machine Learning Potential (MLP) for ground truth energy calculation. By applying our algorithm to the NbMoTaW alloy, we reproduced the Nb depletion and W enrichment observed in bulk HEA. We found our optimized HEAs to have superior mechanical properties compared to the randomly generated alloy configurations. Our algorithm highlights the potential of quantum computing in materials design and discovery, laying a foundation for further exploring and optimizing structure-property relationships.

36 MATERIALS SCIENCE↗