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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
NASA NTRSDate not supplied

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni3(Al,Ti)1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment. We acknowledge funding of the guided design of stronger superalloys for airspace by NASA Aeronautics Research Mission Directorate (ARMD) via Transformational Tools and Technologies (TTT) Project.

Computational↗
DOE OSTI2018

Monte Carlo simulation of the SABRE PoP background

SABRE (Sodium-iodide with Active Background REjection) is a direct dark matter search experiment based on an array of radio-pure NaI(Tl) crystals surrounded by a liquid scintillator veto. Twin SABRE experiments in the Northern and Southern Hemispheres will differentiate a dark matter signal from seasonal and local effects. The experiment is currently in a Proof-of-Principle (PoP) phase, whose goal is to demonstrate that the background rate is low enough to carry out an independent search for a dark matter signal, with sufficient sensitivity to confirm or refute the DAMA result during the following full-scale experimental phase. As such, the impact of background radiation from the detector materials and the experimental site needs to be carefully investigated, including both intrinsic and cosmogenically activated radioactivity. Based on the best knowledge of the most relevant sources of background, we have performed a detailed Monte Carlo study evaluating the expected background in the dark matter search spectral region. The simulation model described in this paper guides the design of the full-scale experiment and will be fundamental for the interpretation of the measured background and hence for the extraction of a possible dark matter signal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Uncertainty quantification of a physics-informed model based on sparse identification of a Thermal Energy Distribution System

Integrated energy systems (IES)s are crucial for enhancing the economy and efficiency of power generation sources (e.g., nuclear energy) necessary to unleash American energy dominance. These systems can be integrated with thermal energy storage (TES) and intermittent renewable energies to optimize overall energy use, peak-load regulation, and demand-side responses. However, the stabilization of energy generation, transport, and utilization introduces operational complexities that exceed the challenges of managing each sub-component individually. Currently, though IESs rely on human operators for efficiency and stability, reducing human error risk and enhancing performance through automation is highly desirable. Recent advances at Idaho National Laboratory have demonstrated successful control of the Thermal Energy Distributed System (TEDS). However, the automatic control system depends on a deterministic Sparse Identification of Nonlinear Dynamics with Control (SINDyC) model, which are trained based on simulation data from physics-based simulations. Because of uncertainties in physics-based simulation, SINDyC model results in large discrepancies against experimental data and cannot be reliably used in automatic control. In this paper, we present an innovative approach to address these discrepancies by quantifying uncertainties and developing a more robust model. We first generated trajectories by using first-principles physics codes to encapsulate the experiment. Next, we trained thousands of models by randomly sampling these trajectories. We then collapsed all those models into one probabilistic SINDyC by fitting a multivariate Gaussian distribution onto the resulting coefficient’s distribution. Despite its simplicity, our approach successfully produced 95% confidence intervals that captured the experimental trajectories. It even did so with a higher probability and better U-pooling score across six of the seven relevant quantities of interest (QoIs), as compared to other classical approaches. In conclusion, ongoing research is focusing on generating new experimental trajectories to validate this approach, and on employing Bayesian calibration to refine parametric uncertainties and guide future model development efforts.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Atomically Resolved Acoustic Dynamics Coupled with Magnetic Order in a Van der Waals Antiferromagnet

Magnetoelastic coupling in van der Waals (vdW) magnetic materials enables a unique interplay between the spin and lattice degrees of freedom. Characterizing the elastic responses with atomic and femtosecond resolution across the magnetic transition is essential for guiding the design of magnetically tunable actuators and strain-mediated spintronic devices. Here, ultrafast X-ray diffraction employed at a free-electron laser reveals that the atomic displacements, wave vectors, and dispersion relations of acoustic phonon modes in a vdW antiferromagnet FePS3 are coupled with the magnetic order, by tracking both in-plane and out-of-plane Bragg peaks upon optical excitation across the Néel temperature (TN). One transverse mode shows that a quasi-out-of-plane atomic displacement undergoes a significant directional change across TN. Its quasi-in-plane wave vector is derived by comparing the measured sound velocity and the first-principles calculations. The other transverse mode is an interlayer shear acoustic mode whose amplitude is strongly enhanced in the antiferromagnetic phase, exhibiting eight times stronger amplitude than the longitudinal acoustic mode below TN. The atomically resolved characterization of acoustic phonon dynamics that couple with magnetic ordering opens opportunities for harnessing unique magnetoelastic coupling in vdW magnets on ultrafast timescales.

coherent acoustic phonons↗
DOE OSTI2018

Graphics to facilitate informative discussion and team decision making

Everyone knows the expression “A picture is worth a thousand words,” and this effectively summarizes the ability of graphical summaries to convey information and persuade. However, in many cases, the goal for the right visualization is to encourage and guide discussion while helping focus a team to make carefully considered, defensible, and data-driven decisions. The aims of graphics differ if we are trying to communicate the merits of a single choice versus outlining several contending alternatives for further comparison and discussion. These choices each have their own strengths and weaknesses depending on how we value different criteria. They also serve different purposes at various stages of decision making. Often the role of statisticians is not to provide a single answer but to provide rich information and summaries in a manageable and compact form to enable productive discussion among team members. Through a series of diverse examples, this work present principles and strategies for encouraging discussion and informed decision making and discuss how they can be integrated with versatile use of graphical tools for examining multiple objectives, framing trade-offs between alternatives, and examining the impact of subjective priorities and uncertainty on the final decision.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
NASA NTRS2022

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni_3(Al_{1-x}Ti_x)_1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment.

density functional theory↗
DOE OSTI2023

BUQEYE guide to projection-based emulators in nuclear physics

The BUQEYE collaboration (Bayesian Uncertainty Quantification: Errors in Your effective field theory) presents a pedagogical introduction to projection-based, reduced-order emulators for applications in low-energy nuclear physics. The term emulator refers here to a fast surrogate model capable of reliably approximating high-fidelity models. As the general tools employed by these emulators are not yet well-known in the nuclear physics community, we discuss variational and Galerkin projection methods, emphasize the benefits of offline-online decompositions, and explore how these concepts lead to emulators for bound and scattering systems that enable fast and accurate calculations using many different model parameter sets. We also point to future extensions and applications of these emulators for nuclear physics, guided by the mature field of model (order) reduction. All examples discussed here and more are available as interactive, open-source Python code so that practitioners can readily adapt projection-based emulators for their own work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Laser beam coupling with capillary discharge plasma for laser wakefield acceleration applications

One of the most robust approaches, demonstrated to date, of accelerating electron beams by laser-plasma sources is the utilization of plasma channels generated by the capillary discharges. Although the spatial structure of the installation is simple in principle, there may be some important effects caused by the open ends of the capillary, by the supplying channels etc., which require a detailed 3D modeling of the processes. In the present work, such simulations are performed using the code MARPLE. First, the process of capillary filling with cold hydrogen before the discharge is fired, through the side supply channels is simulated. Second, the simulation of the capillary discharge is performed with the goal to obtain a time-dependent spatial distribution of the electron density near the open ends of the capillary as well as inside the capillary. Lastly, to evaluate the effectiveness of the beam coupling with the channeling plasma wave guide and of the electron acceleration, modeling of the laser-plasma interaction was performed with the code INF&RNO.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Sub-Nanometer Nanoclusters of Copper Atop Single-Atom Copper Moieties toward Electrochemical CO 2 Hydrogenation to Methane

The electrochemical CO 2 reduction (eCO 2 R) offers a compelling route for converting CO 2 into value-added fuels and chemicals. Among CO 2 -derived products, methane (CH 4 ) occupies a distinct position, serving both as a key intermediate for emerging cascade electro-oxidation to oxygenates and as a strategically important extraterrestrial fuel that can be generated in situ from off-planet CO 2 resources. Although Cu-based catalysts capable of selectively producing CH 4 have been reported, they seldom sustain high selectivity at practically relevant current densities. Here, we created a single-step co-pyrolysis strategy toward generating and anchoring Cu sub-nanometer clusters (Cu SNC ) atop Cu-N x single-atom (SA) motifs embedded within N-doped carbon (NC), with controllable nanostructures through tuning of the synthesis parameters. Complementary spectroscopic analyses and density functional theory (DFT) calculations help reveal a structure−activity correlation that could guide the catalyst design. The Cu SNC @NC sample synthesized at 550 °C pyrolysis temperature (best described and modeled as Cu 3 -CuN 4 domains) represents the most effective combination of cluster size, metal-nitrogen coordination, and adsorption energetics needed to selectively promote CH 4 generation versus other eCO 2 R products. Incorporating pulsed electrolysis and hydrophobicity-modulated transport tuning at the triple-phase boundary (TPB) further enhanced CH 4 production achieving a partial CH 4 current density of ∼321 mA cm −2 , 53% Faradaic efficiency (FECH 4 ), and less than 4% combined FE for other eCO 2 R products, simplifying downstream CH 4 purification or upgrading. This work establishes generalizable principles for controlling Cu cluster atomicity and metal−nitrogen coordination, both of which are recognized determinants of CH 4 -efficient eCO 2 R.

CH4 production↗
NASA NTRS2021

A Geodetic and Positioning Thematic Layer - Identifying tools to connect the GGRF and IGIF

Effective and sustainable modernization of a nation’s geodetic framework relies on the ability of the relevant organizations and other stakeholders to communicate, integrate, and align both their strategic objectives and operational planning with the United Nations Committee of Experts on Global Geospatial Information Management (UN GGIM) Sub-Committee on Geodesy’s (SCoG) roadmap for a Global Geodetic Reference Frame (GGRF) for Sustainable Development. In addition, to implement geodetic modernization initiatives through multiple government agencies, a holistic country action plan (CAP) for geospatial information management must incorporate pertinent geodetic outcomes and outputs. Presently, the CAP framework and principles used by nations is the UN GGIM Integrated Geospatial Information Framework (IGIF). From engagement with geospatial and survey communities across emerging nations in the Asia Pacific region, it is evident more assistance and coordination is necessary to articulate, integrate and connect geodetic organizational strategies with the requirements of the GGRF roadmap; the strategic pathways of the IGIF; and resourcing for a meaningful and relevant multi-faceted CAP. One of the supporting mechanisms for such planning or preparation, which representatives of the International Federation of Surveyors (FIG) Asia Pacific Capacity Development Network (AP CDN) and the UN SCoG Education, Training and Capacity Building (ETCB) working group are considering, is a policy framework and guide for a “Geodetic and Positioning Thematic Layer” (GPTL). Essentially, this “thematic layer”, in terms of the GGRF and IGIF, aims to provide a comprehensive understanding of, and a toolbox for, the “why, what, how, and who” of geodesy and positioning. This discussion paper will provide background and insights for a GPTL dedicated to recognizing, and aligning the geodetic capacity development needs with broader geospatial information management issues and applications. The paper will also outline a rigorous, participatory, and inclusive consultation process for the design and development of a thematic layer. Furthermore, as the intention of the authors is to prepare a forthcoming “white paper” that will concisely describe the issues of a GPTL and initiatives for an appropriate guide and/or policy framework, this paper will seek feedback on: the potential scientific, social, environmental and political benefits of modernizing geodetic infrastructure and systems; the challenges associated with the GGRF roadmap; leveraging the geodesy-relevant elements of each IGIF strategic pathway; the importance of collaborative efforts; and the capacity development needs and resources in relation to governance, technology and people.

SARIB, Rob↗
DOE OSTI2022

Elucidating the Initial Steps in α-Uranium Hydriding Using First-Principles Calculations

Hydrogen embrittlement of uranium, which arises due to the formation of a structurally weak pyrophoric hydride, poses a major safety risk in material applications. Previous experiments have shown that hydriding begins on the top or near the surface (i.e., subsurface) of α-uranium. However, the fundamental molecular-level mechanism of this process remains unknown. Here, in this work, starting from pristine α-U bulk and surfaces, we present a systematic investigation of possible mechanisms for the formation of metal hydride. Specifically, we address this problem by examining the individual steps of hydrogen embrittlement, including surface adsorption, subsurface absorption, and the interlayer diffusion of atomic hydrogen. Furthermore, by examining these processes across different facets, we highlight the importance of both (1) hydrogen monolayer coverage and (2) applied tensile strain on hydriding kinetics. Taken together, by studying previously overlooked phenomena, this study provides foundational insights into the initial steps of this overall complex process. We anticipate that this work will guide near-term future development of multiscale kinetic models for uranium hydriding and subsequently identify potential strategies to mitigate this undesired process.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic anisotropy in two-orbital models

Motivated by the recent first-principle discovery of giant perpendicular magnetic anisotropy (PMA) in Fe/III–V nitride thin films, we theoretically study magnetic crystalline anisotropy(MCA) in a series of lattices with trigonal symmetry. Due to the trigonal crystal field, MCA in these lattices is dominated by first-order perturbation of the spin–orbit coupling (SOC) in the atomic limit, instead of second-order in conventional transition metal materials. In particular, the proportionality between MCA and SOC is robust in Kagome and pyrochlore lattices due to the flat bands therein. While in triangle lattice the second-order relation is restored under the bandwidth effect. Furthermore, these findings give rise to a new understanding of magnetic anisotropy and provide a guide for the future hunting of high PMA materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effect of Thermodynamic and Environmental Factors on Crystallization of DNA‐Origami Superlattices

The directed self‐assembly of nanoscale materials into ordered superlattices presents a powerful strategy for creating next‐generation materials with programmable mechanical, optical, and photonic properties. Deoxyribonucleic acid (DNA) origami has emerged as a versatile scaffold for encoding nanoscale geometry and guiding the crystallization of complex 3D architectures. However, a systematic understanding of the parameters that govern the efficiency and quality of superlattice formation remains limited. In this study, we utilize octahedral DNA nanoscale frames as a model system to investigate the relative influence of key factors, including buffer composition, ionic strength, frame concentration, and thermal annealing protocols, on the size, order, and reproducibility of the resulting superlattices. Our findings provide a quantitative framework to rationally optimize DNA‐based assembly pathways. Structural characterization via small‐angle x‐ray scattering (SAXS), scanning electron microscopy (SEM), and optical microscopy validates the quality and fidelity of the assembled lattices. Moreover, by templating these DNA frameworks into inorganic replicas, we establish general design principles that extend beyond biomolecular systems, providing a foundation for the synthesis of programmable materials in broader nanofabrication contexts.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Quantification of Active Sites and Elucidation of the Reaction Mechanism of the Electrochemical Nitrogen Reduction Reaction on Vanadium Nitride

Abstract Despite recent intense interest in the development of catalysts for the electrochemical nitrogen reduction reaction (ENRR), mechanistic understanding and catalyst design principles remain lacking. In this work, we develop a strategy to determine the density of initial and steady‐state active sites on ENRR catalysts that follow the Mars–van Krevelen mechanism via quantitative isotope‐exchange experiments. This method allows the comparison of intrinsic activities of active sites and facilitates the identification and improvement of active‐site structures for ENRR. Combined with detailed density functional theory calculations, we show that the rate‐limiting step in the ENRR is likely the initial N≡N bond activation via the addition of a proton and an electron to the adsorbed N 2 on the N vacancies to form N 2 H. The methodology developed and mechanistic insights gained in this work could guide the rational catalyst design in the ENRR.

Yang, Xuan↗
DOE OSTI2017

Reducing Reaction Temperature, Steam Requirements, and Coke Formation During Methane Steam Reforming Using Electric Fields: A Microkinetic Modeling and Experimental Study

In this study, we approach several common problems with the Ni-catalyzed methane steam reformation reaction (MSR) using a two-pronged approach combining density functional theory (DFT) calculations with experimental work. Specifically, we look at the deactivation of a Ni catalyst due to coke formation, its high operating temperature requirements, and the high steam-to-methane (H 2 O/CH 4 ) ratio needed for proper MSR operation. A DFT-based microkinetic model was developed in the presence and absence of electric fields and the results were compared with experimental results. The microkinetic model shows that under various electric fields, the most favorable MSR mechanism changed slightly. It also shows that the presence of a positive electric field decreases the surface coverage of carbon, increases the water coverage, accelerates the rate-limiting step of the C-H bond cleavage in methane, and increases the desorption rates of the syngas product (CO + H 2 ) during MSR. Consequently, for a given methane conversion, a positive electric field allows for significantly lower H 2 O/CH 4 ratio and operating temperatures as compared to systems without an electric field. These findings correspond well with experimental tests under a variety of operating conditions. In addition, improvement in the catalytic activity due to the presence of a positive electric field remained significant even at industrially relevant applied pressures improving the hydrogen yield greatly. Overall, we find that an applied electric field can play a significant role in improving the catalytic activity of heterogeneous reactions. Here, this information can guide the design of heterogeneous reactions in the presence of an electric field. By utilizing the electric field generated by various renewable energy sources, electric field assisted heterogeneous reactions can open up a paradigm in future energy research.

03 NATURAL GAS↗
NASA NTRSDate not supplied

Leveraging the 2024 Solar Eclipse to Enhance Science Learning through Citizen Science

The solar eclipse on April 8, 2024, provided a rare and compelling opportunity for educators and students to engage in hands-on citizen science. Two NASA Science Activation projects GLOBE Mission Earth (GME) and NASA Earth Science Education Collaborative (NESEC) partnered together to provide a unique professional development experience for educators interested in the eclipse. They invited educators to participate in a specialized 5-week online workshop designed to engage the educators in Global Learning and Observations to Benefit the Environment (GLOBE) citizen science about the eclipse. The workshop was designed to support their certification as GLOBE educators and develop their knowledge, skills, and confidence in conducting a GLOBE investigation. Over 60 educators from across the United States took part in this workshop, which focused on investigating the eclipse by collecting and analyzing atmospheric data. The GLOBE Program promotes environmental and scientific literacy by enabling participants to collect Earth science data and contribute it to a global database accessible for research. The 2024 GLOBE Eclipse workshop trained educators in specific GLOBE protocols—Clouds, Air Temperature, and Surface Temperature—using the GLOBE Eclipse tool integrated into the GLOBE Observer app. This training was supplemented with guidance on engaging students in authentic scientific research and creating research posters to present their findings. The workshop aimed to enhance educators’ skills and confidence in integrating GLOBE protocols into their teaching practices. It addressed several key areas outlined in the National Academies' report on Learning through Citizen Science, including scientific context, nature of participation, and project infrastructure. Educators learned about the atmospheric effects of solar eclipses and were trained to use scientific tools and data analysis methods relevant to their research. They also engaged in live sessions and asynchronous activities, practicing data collection and analysis with real-time feedback. Survey results from the workshop highlighted that participants were primarily motivated by the desire to better use data in their classrooms and improve their proficiency with the GLOBE Observer app. Post-workshop evaluations showed significant increases in educators' confidence regarding their ability to conduct and guide scientific research. Participants reported feeling well-prepared to use the GLOBE Observer app for data collection and were successful in integrating their eclipse observations into classroom activities. Participants also valued the opportunity to contribute to authentic science through GLOBE, which involved observing atmospheric changes such as air temperature fluctuations and cloud cover alterations during the eclipse. The success of the workshop is evident in the increased confidence and skill levels of educators, as well as the publication of research posters on the GLOBE Mission Earth Student Research webpage.This session will discuss how the GLOBE Eclipse workshop series effectively utilized the unique context of the solar eclipse to enhance science education through citizen science. By adhering to the principles outlined in the Learning through Citizen Science framework, the workshop successfully engaged educators and students in meaningful scientific practices, demonstrating the potential of citizen science to enrich science education and foster a deeper understanding of Earth systems.

Jessica Taylor↗
DOE OSTI2020

Formic Acid: A Hydrogen-Bonding Cocatalyst for Formate Decomposition

Hydrogen bonding accelerates many catalytic reactions by orienting intermediates, stabilizing transition states, and even opening reaction pathways. However, most mechanistic studies regarding the decomposition of formic acid (FA), a promising hydrogen storage material, neglect hydrogen-bonding interactions even though FA is a strong hydrogen-bond donor and acceptor. Here, we probe the formation of bimolecular hydrogen-bonded complexes between FA and formate (FA–HCOO complexes) adsorbed on metal surfaces and how these complexes affect HCOO* decomposition. Using first-principles density functional theory (DFT) calculations on 12 close-packed (111)/(0001) and 8 open (100) surfaces of 12 transition metals—Ag, Au, Co, Cu, Ir, Ni, Os, Re, Pd, Pt, Rh, and Ru, we—show that FA–HCOO complexes are generally thermodynamically stable, even at elevated temperatures and pressures. We then illustrate that these complexes produce infrared spectroscopic signatures consistent with as yet unassigned experimental peaks. We last demonstrate that by stabilizing the dangling bond of monodentate HCOO*, these complexes significantly lower the barriers for rotation of HCOO* from a bidentate to a monodentate configuration, the rate-limiting step for HCOO* decomposition on many surfaces. FA thus acts as a cocatalyst for HCOO* decomposition. Our results may guide the community toward improved catalysts for reactions involving HCOO* such as FA decomposition, methanol steam reforming, and the water gas shift reaction. More broadly, our work highlights the ability of hydrogen bonding to modify the adsorbed structures of intermediates and lower the barriers for their reaction on heterogeneous catalysts. Lastly, this phenomenon can be relevant for other reactions involving ammonia, alcohols, and carboxylic acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗