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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Characterization of Heparin’s Conformational Ensemble by Molecular Dynamics Simulations and Nuclear Magnetic Resonance Spectroscopy

Heparin is a highly charged, polysulfated polysaccharide and serves as an anticoagulant. Heparin binds to multiple proteins throughout the body, suggesting a large range of potential therapeutic applications. Although its function has been characterized in multiple physiological contexts, heparin’s solution conformational dynamics and structure–function relationships are not fully understood. Molecular dynamics (MD) simulations facilitate the analysis of a molecule’s underlying conformational ensemble, which then provides important information necessary for understanding structure–function relationships. However, for MD simulations to afford meaningful results, they must both provide adequate sampling and accurately represent the energy properties of a molecule. The aim of this study is to compare heparin’s conformational ensemble using two well-developed force fields for carbohydrates, known as GLYCAM06 and CHARMM36, using replica exchange molecular dynamics (REMD) simulations, and to validate these results with NMR experiments. In this work, the anticoagulant sequence, an ultra-low-molecular-weight heparin, known as Arixtra (fondaparinux, sodium), was simulated with both parameter sets. The results suggest that GLYCAM06 matches experimental nuclear magnetic resonance three-bond J-coupling values measured for Arixtra better than CHARMM36. In addition, NOESY and ROESY experiments suggest that Arixtra is very flexible in the sub-millisecond time scale and does not adopt a unique structure at 25 C. Moreover, GLYCAM06 affords a much more dynamic conformational ensemble for Arixtra than CHARMM36.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

Montmorillonite clay (MMT) has been widely used in engineering and environmental applications as a landfill barrier and toxic waste repository due to its unique property as an expandable clay mineral that can absorb water easily. This absorption process rendered MMT to be highly exothermic due to electrostatic interactions among molecules and hydrogen bonds between surface atoms. A detailed study of a large supercell model of structural clay enables us to predict long-term nuclear waste storage. Herein, a large solvent MMT model with 4071 atoms is studied using ab initio density functional theory. The DFT calculation and analysis clarify the important issues, such as bond strength, solvation effect, elasticity, and seismic wave velocities. These results are compared to our previous study on crystalline MMT (dry). The solvated MMT has reduced shear modulus (G), bulk modulus (K), and Young’s modulus (E). We observe that the conduction band (CB) in the density of states (DOS) of solvated MMT model has a single, conspicuous peak at –8.5 eV. Moreover, the atom-resolved partial density of states (PDOS) summarizes the roles played by each atom in the DOS. These findings illuminate numerous potential sophisticated applications of MMT clay.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Strong Proton‐Phonon Coupling Drives Fast Ion Transport in Perovskites

Conduction of protons in solids is a cooperative process propelled by phonons, with molecular details obscured by the irregular movements in the thermal bath. It is shown that substitution with Y forms an imaginary phonon mode, instrumental for the function as proton conductor and effectively lowering the activation barrier for proton transport. To untangle the interplay in the exemplary proton conductor BaSn 0.9 Y 0.1 O 3 , its crystallographic structure is determined with high resolution neutron diffractometry and its phonon density of states with density functional theory calculations, experimentally validated by element specific nuclear resonant vibration spectroscopy. Based on phonon analysis, a quantitative transport model is present, which predicts the activation energy and performance by the ratio of ionic radii. Rather than individual vibrational modes, it is the oxygen sub-lattice which exerts its momentum on the protons. The extent of this momentum transfer is governed by the ratio of ionic radii. This model extends the transition state theory by the phonon-phonon interaction and complements the previously proposed idea that lattice dynamics is decisive for proton transport and specifies which properties of the material exactly define the vibration properties.

activation barriers↗
DOE OSTI2024

Hydrogen infused nuclear reactor core monoliths

Hydrogen infused nuclear reactor core monoliths and processes for their production are disclosed. Such monoliths may function as both a core monolith and a moderator, providing structure and at least some moderation. Hydrogen infused monoliths may be complementary to or be used in lieu of separate moderators for thermalizing neutrons.

Shivprasad, Aditya↗
DOE OSTI2020

Valence structures of light and strange mesons from the basis light-front quantization framework

In this work, we apply the basis light-front quantization (BLFQ) framework to solve for the structures of mesons with light and strange valence quarks. Our approach treats mesons as relativistic bound states with quarks confined in both the transverse direction and the light-front longitudinal direction. The spin-orbit interactions of these confined quarks are further specified by the Nambu–Jona-Lasinio model. We address the U(1)A axial anomaly by including the Kobayashi-Maskawa-’t Hooft interaction regularized by our basis. We present the structures of the pion, the kaon, the eta meson, and the eta-prime meson in terms of their valence light-front wave functions obtained from the eigenvalue problem of our light-front Hamiltonian.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Monitoring the Structural Health of the Stage-Four Gibbs Resistor In Order to Maintain a Functioning Pulse-Forming Network

The Dual-Axis Radiographic Hydrodynamic Test (DARHT) facility at Los Alamos National Laboratory (LANL) is a critical facility used for nuclear weapons research and development (Los Alamos National Laboratory). Its primary function is to provide high-resolution, real-time images of the behavior of materials under extreme conditions, specifically during the hydrodynamic testing of nuclear weapons surrogates. The facility uses advanced radiographic techniques, such as dual-axis X-ray imaging, to capture detailed snapshots of these materials as they react to high-pressure environments. DARHT plays a key role in maintaining the safety, security, and reliability of the U.S. nuclear arsenal, supporting the Stockpile Stewardship Program. The facility helps ensure that nuclear weapons perform as designed without the need for nuclear tests. Its dual-axis radiography provides more precise data than traditional single-axis imaging, offering a comprehensive view of the internal dynamics of a weapon's primary stage.

42 ENGINEERING↗
DOE OSTI2024

Exploring the Structural Behavior of Hydrophilic Diglycolamide Complexes with the Lanthanides and Actinides

In the ongoing effort to meet the anticipated rise in energy demand while maintaining the full-scale abandonment of natural gas and coal, a substantial shift in our considerations of green energy is required through the wider adoption of nuclear power. However, the advantages of nuclear power are hindered by the challenges of safely managing nuclear waste. Hydrophilic diglycolamides (DGA) ligands have been explored for use as stripping agents in various lanthanide and actinide partitioning processes. Additionally, the separation of lanthanide fission products and transplutonic actinides can serve multifaceted advantages in that the separation neutron poisoning rare earth element (REE) fission products from minor actinides from used nuclear fuel (UNF) can be mutually beneficial to the fundamental research behind REE separations and UNF separations. With this in mind, understanding the bonding differences between the Ln3+ and An3+ ions as a function of DGA structure, such as varying the alkyl groups on each of the amide functional groups, has an influence on the molecule’s selectivity and solubility and whose changes in molecular architecture also impact the radiolytic behavior of these molecules. As such, crystal structures of (Y3+, La-Lu3+, excl. Pm, Pu3+/4+, Am3+, Bk3+, and Cf3+) with hydrophilic diglycolamides show the systematic progression, and changes in coordination habits, as a function of a f-element ions. These coordination complexes see a consistent decrease in bond lengths and changes in the coordination environment while traversing across the f-elements, owing to the effects of the lanthanide contraction as well as local geometry around the metal centers. Direct comparisons of lanthanide with actinide DGA structures display both striking similarities in coordination with earlier actinides of Pu and Am, while later actinides of Bk and Cf display a complete breakdown of these observed trends. This work has also presented the rare opportunity to study homoleptic DGA compounds across multiple oxidation states have provided insight into their nuanced differences in structural chemistry.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Quantum magic and multipartite entanglement in the structure of nuclei

Motivated by the Gottesman-Knill theorem, we present a detailed study of the quantum complexity of p -shell and s d -shell nuclei. Valence-space nuclear shell-model wave functions generated by the code are mapped to qubit registers using the Jordan-Wigner mapping (12 qubits for the p shell and 24 qubits for the s d shell), from which measures of the many-body entanglement ( n -tangles) and magic (nonstabilizerness) are determined. While exact evaluations of these measures are possible for nuclei with a modest number of active nucleons, Monte Carlo simulations are required for the more complex nuclei. The broadly applicable Pauli-string I ̂ Z ̂ exact (PSIZe) Markov chain Monte Carlo (MCMC) technique is introduced to accelerate the evaluation of measures of magic in deformed nuclei (with hierarchical wave functions), by factors of ≈ 8 for some nuclei. Significant multinucleon entanglement is found in the s d shell, dominated by proton-neutron configurations, along with significant measures of magic. This is evident not only for the deformed states, but also for nuclei on the path to instability via regions of shape coexistence and level inversion. These results indicate that quantum-computing resources will accelerate precision simulations of such nuclei and beyond. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Nd, SbNd and Sb 3 Nd 4 and their interactions with the cladding alloy HT9

Lanthanide fission products, such as neodymium, formed during the irradiation of metallic fuels are known to cause deleterious effects from chemical interactions occurring at the fuel-cladding interface; a phenomenon known as fuel-cladding chemical interaction (FCCI). The use of fuel-based additives that bind with the lanthanide elements within the fuel meat, alleviating their interactions at the fuel-cladding interface, is one potential method proposed to mitigate the FCCI phenomenon and extend the burnup potential of such metallic fuel systems. In this study, antimony (Sb) is evaluated as one such additive, and neodymium (Nd) is used to represent the lanthanides. A Sb-Nd alloy is fabricated, which consists of two intermetallic phases, SbNd and Sb 3 Nd 4 . Isothermal diffusion couple experiments are carried out at 675 °C for 24 h between Nd and the Fe-12Cr based HT9 cladding alloy. The results are compared against similar diffusion couple experiments carried out between the Sb-Nd alloy and also HT9. Inter-diffusion between Nd/HT9 diffusion couple is characterized and the phases Fe 17 Nd 5 and Fe 17 Nd 2 were found to form whereas no interactions were observed in the Sb-Nd/HT9 diffusion couple. The lack of compound forming tendencies between Fe, the primary alloying constituent of HT9, and SbNd is elucidated through density functional theory (DFT) calculations on enthalpy of mixing, aligning well with the experimental observations. Lastly, the strong binding of Nd with Sb appears to be favorable, alleviating Nd interactions with HT9 constituent elements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Entanglement entropy of a color flux tube in (1+1)D Yang–Mills theory

In recent work Amorosso et al. (2024), we computed a novel flux tube entanglement entropy (FTE) of the color flux tube stretched between a heavy quark-antiquark pair on a Euclidean lattice in (2+1)D Yang–Mills theory. Our numerical results suggested that FTE can be partitioned into an internal color entanglement entropy and a vibrational entropy corresponding to the transverse excitations of a QCD string, with the latter described by a thin string model. Since the color flux tube does not have transverse excitations in (1+1)D Yang–Mills theory, we use this simpler framework to perform an exact analytical computation of the contribution of the internal color degrees of freedom to FTE. For the multipartite partitioning of the color flux tube, we find the remarkable result that FTE depends only on the dimension of the color group representation and the number of times the flux tube crosses the boundary between the traced and untraced spatial regions but not on the string length. Our proof is independent of whether the replica and region boundaries on the lattice are placed on vertices or in plaquette centers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Rotational bands beyond the Elliott model

Rotational bands are commonplace in the spectra of atomic nuclei. Inspired by early descriptions of these bands by quadrupole deformations of a liquid drop, Elliott constructed discrete nucleon representations of SU(3) from fermionic creation and annihilation operators. Ever since, Elliott's model has been foundational to descriptions of rotation in nuclei. Later work, however, suggested the symplectic extension Sp(3, R) provides a more unified picture. We decompose no-core shell-model nuclear wave functions into symmetry-defined subspaces for several beryllium isotopes, as well as 20 Ne, using the quadratic Casimirs of both Elliott's SU(3) and Sp(3, R). The band structure, delineated by strong B(E2) values, has a more consistent description in Sp(3, R) rather than SU(3). In particular, we confirm previous work finding in some nuclides strongly connected upper and lower bands with the same underlying symplectic structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

A chloroplast protein atlas reveals punctate structures and spatial organization of biosynthetic pathways

Chloroplasts are eukaryotic photosynthetic organelles that drive the global carbon cycle. Despite their importance, our understanding of their protein composition, function, and spatial organization remains limited. Here, we determined the localizations of 1,034 candidate chloroplast proteins using fluorescent protein tagging in the model alga Chlamydomonas reinhardtii. The localizations provide insights into the functions of poorly characterized proteins; identify novel components of nucleoids, plastoglobules, and the pyrenoid; and reveal widespread protein targeting to multiple compartments. We discovered and further characterized cellular organizational features, including eleven chloroplast punctate structures, cytosolic crescent structures, and unexpected spatial distributions of enzymes within the chloroplast. We also used machine learning to predict the localizations of other nuclear-encoded Chlamydomonas proteins. The strains and localization atlas developed here will serve as a resource to accelerate studies of chloroplast architecture and functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Proton isovector helicity PDF at NNLO and the twist-3 moment $\tilde{d}$ 2 from lattice QCD at physical quark masses

We present a lattice quantum chromodynamics calculation of the 𝑥-dependent isovector quark helicity parton distribution function (PDF) of the proton in the large momentum effective theory (LaMET) framework. Through operator product expansion (OPE) we also extract the $\tilde{d}$ 2 moment of the twist-3 PDF 𝑔 𝑇 ⁡(𝑥) for the first time in the $\overline{MS}$ scheme, which is proportional to the average color Lorentz force experienced by the quark in the proton. This calculation is performed on a lattice of spacing 𝑎 =0.076 fm at physical quark masses. The quasi-PDF matrix elements are measured in proton states boosted to momenta 𝑃 𝑧 ={0,0.25,1.02,1.53} GeV. We first extract the lowest few helicity PDF moments from the renormalization-group (RG) invariant ratios of the matrix elements with OPE. Combined with the matrix elements relevant for 𝑔 𝑇 ⁡(𝑥), we obtain $\tilde{d}$$^{u-d}_2$⁡(2 GeV) =0.0024⁢(46) at next-to-leading order in $\overline{MS}$. Then, the helicity quasi-PDF matrix elements are renormalized in the hybrid scheme with linear renormalon resummation and Fourier transformed to the 𝑥-space after an asymptotic extrapolation. The quasi-PDF is perturbatively matched to the $\overline{MS}$ PDF with RG and threshold resummations at next-to-leading power and next-to-next-to-leading logarithmic accuracies. After resummations, we determine the PDF in the region 𝑥 ∈[0.25,0.75]. The end-point regions are then parametrized, combined with the LaMET prediction at moderate 𝑥, and fitted to the short-distance matrix elements in coordinate space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Garcinoic Acid Is a Natural and Selective Agonist of Pregnane X Receptor

Pregnane X receptor (PXR) is a master xenobiotic-sensing transcription factor and a validated target for immune and inflammatory diseases. The identification of chemical probes to investigate the therapeutic relevance of the receptor is still highly desired. In fact, currently available PXR ligands are not highly selective and can exhibit toxicity and/or potential off-target effects. In this study, we have identified garcinoic acid as a selective and efficient PXR agonist. The properties of this natural molecule as a specific PXR agonist were demonstrated by the screening on a panel of nuclear receptors, the assessment of the physical and thermodynamic binding affinity, and the determination of the PXR-garcinoic acid complex crystal structure. Cytotoxicity, transcriptional, and functional properties were investigated in human liver cells, and compound activity and target engagement were confirmed in vivo in mouse liver and gut tissue. In conclusion, garcinoic acid is a selective natural agonist of PXR and a promising lead compound toward the development of new PXR-regulating modulators.

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

Liquid Fuel Qualification for Molten Salt Reactors: Identification of Gaps and Challenges

This report identifies and describes challenges in implementing the MSR fuel qualification process described in NUREG/CR-7299 Fuel Qualification for Molten Salt Reactors. This report provides additional information including examples and additional use case descriptions to assist applicants in understanding the content and structure of the information necessary to develop a fuel qualification report. In particular, the current report emphasizes the relationship of fuel salt qualification to the contents of the plant safety analysis report. This report is limited to the safety functions relevant to the reactor aspects of the nuclear power plant. MSRs that include significant fuel salt processing would also need to address the safety aspects of the processing facility. No significant gaps were found in NUREG/CR-7299. However, NUREG/CR-7299 focuses on generic descriptions of how the fuel salt supports achievement of plant fundamental safety functions. A fuel salt qualification report will need explicitly address the role of the fuel salt in meeting regulatory requirements for a particular plant. NUREG/CR-7299 also provides a regulatory mapping between NRC rules and the safety functions. However, by remaining at a fundamental level, NUREG/CR-7299 does not address plant specific safety analysis. Some aspects of the safety analysis may require additional emphasis for designs that incorporate particular features (such as additional confirmation of decay heat rejection performance for higher power reactors). This report provides additional structure to enable an applicant to develop their plant-specific safety analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Structural analysis of a new carotenoid-binding protein: the C-terminal domain homolog of the OCP

Abstract The Orange Carotenoid Protein (OCP) is a water-soluble protein that governs photoprotection in many cyanobacteria. The 35 kDa OCP is structurally and functionally modular, consisting of an N-terminal effector domain (NTD) and a C-terminal regulatory domain (CTD); a carotenoid spans the two domains. The CTD is a member of the ubiquitous Nuclear Transport Factor-2 (NTF2) superfamily (pfam02136). With the increasing availability of cyanobacterial genomes, bioinformatic analysis has revealed the existence of a new family of proteins, homologs to the CTD, the C-terminal domain-like carotenoid proteins (CCPs). Here we purify holo-CCP2 directly from cyanobacteria and establish that it natively binds canthaxanthin (CAN). We use small-angle X-ray scattering (SAXS) to characterize the structure of this carotenoprotein in two distinct oligomeric states. A single carotenoid molecule spans the two CCPs in the dimer. Our analysis with X-ray footprinting-mass spectrometry (XFMS) identifies critical residues for carotenoid binding that likely contribute to the extreme red shift (ca. 80 nm) of the absorption maximum of the carotenoid bound by the CCP2 dimer and a further 10 nm shift in the tetramer form. These data provide the first structural description of carotenoid binding by a protein consisting of only an NTF2 domain.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A New Process for Small-Batch Purification of the Medical Isotope Molybdenum-99: Non-Technical Overview

The U.S. medical community depends on a reliable supply of the radioisotope molybdenum-99 (Mo-99) for nuclear medical diagnostic procedures. Mo-99's decay product, technetium-99m (Tc-99m), is used in over 40,000 medical procedures in the United States each day to diagnose heart disease and cancer, to study organ structure and function, and to perform other important medical applications. For example, patients undergoing a common procedure—the cardiac “stress test”—likely have benefited from Tc-99m. Historically, Mo-99 was primarily produced through the fission of uranium-235, in the form of highly enriched uranium (HEU) targets irradiated in research and test reactors. HEU is a proliferation-sensitive material that, if diverted or stolen, could be used as a component of a nuclear weapon. NNSA’s Office of Material Management and Minimization (M3) manages the Molybdenum-99 (Mo-99) Program as part of its mission to minimize the use of HEU in civilian applications. The Mo-99 Program assists global Mo-99 production facilities in converting to non-HEU processes and supports the establishment of domestic supplies of Mo-99 without the use of proliferation-sensitive HEU. As part of this program, M3 funds U.S. national laboratories to provide non-proprietary technical support to U.S. companies working to establish non-HEU-based Mo-99 production capabilities. The results of this research are published on OSTI.gov for the benefit of the Mo-99 community and the public. However, it can be difficult for readers without a scientific background to understand and interpret these publications. In order to increase public understanding of the work being done in M3’s Mo-99 Program, this paper aims to provide an overview of a key, recent national laboratory technical publication in terms that can be understood by readers without a technical background. To accomplish this, the paper first explains key scientific concepts—primarily related to chemistry—that provide a foundation for understanding research in this area. This includes chromatography, absorption vs. adsorption, dissolution and precipitation, and liquid-liquid extraction. Drawing on these concepts, the paper then provides an explanation for non-technical audiences of the Argonne National Laboratory publication entitled Recovery of High Specific Activity Molybdenum-99 from Accelerator-Induced Fission on Low-Enriched Uranium for Technetium-99m Generators (Brown, M.A. et al., 2021) and related article Separation and Purification of Mo-99 Produced from Natural U3O8 Targets via Photo-Fission (Brown, M.A. et al., 2021).

Stamler, Bradley↗