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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The fixed probe storage ring magnetometer for the Muon g-2 experiment at Fermi National Accelerator Laboratory

The goal of the FNAL E989 experiment is to measure the muon magnetic anomaly to unprecedented accuracy and precision at the Fermi National Accelerator Laboratory. To meet this goal, the time and space averaged magnetic environment in the muon storage volume must be known to better than 70 ppb. A new pulsed proton nuclear magnetic resonance (NMR) magnetometer was designed and built at the University of Washington, Seattle to track the temporal stability of the 1.45 T magnetic field in the muon storage ring at this precision. It consists of an array of 378 petroleum jelly based NMR probes that are embedded in the walls of muon storage ring vacuum chambers and custom electronics built with readily available modular radio frequency (RF) components. We give NMR probe construction details and describe the functions of the custom electronic subsystems. The excellent performance metrics of the magnetometer are discussed, where after 8 years of operation the median single shot resolution of the array of probes remains at 650 ppb.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Short-range spin freezing in the double trillium lattice spin-liquid candidate KSrFe 2 ⁢(PO 4 ) 3 revealed via 31 P NMR

A comprehensive 31 P nuclear magnetic resonance (NMR) study, combined with thermodynamic measurements and first-principles band-structure calculations, has been conducted to explore the ground state of the 𝑆=5/2 double trillium lattice antiferromagnet KSrFe 2 ⁢(PO 4 ) 3 . Our experimental results indicate that the magnetic ground state is neither a conventional three-dimensional (3D) long-range order (LRO) nor a pure gapless spin-liquid state, as conjectured previously [Boya et al., APL Mater. 10, 101103 (2022)]. Specifically, the observation of a nearly field-independent NMR linewidth below 𝑇* = (3.5 ± 0.4)⁢ K, and a significant enhancement of spin-spin relaxation rate 1/𝑇 2 below 2⁢𝑇* (where 𝑇* is the characteristic temperature identified from the magnetic susceptibility), indicate a complex magnetic ground state where spin freezing coexists with persistent dynamics. Furthermore, we argue that the lack of magnetic LRO and the persistence of strong magnetic fluctuations in KSrFe 2 ⁢(PO 4 ) 3 are unlikely to originate from intersite K/Sr disorder, rather they arise due to intrinsic magnetic frustration. In conclusion, our findings position KSrFe 2 ⁢(PO 4 ) 3 into a broader family of geometrically frustrated magnets characterized by coexisting spin freezing and pronounced antiferromagnetic fluctuations, marking it as a promising platform for investigating exotic phenomena in 3D frustrated magnets.

Exotic phases of matter↗
DOE OSTI2025

The Natural Products Magnetic Resonance Database (NP-MRD) for 2025

The Natural Products Magnetic Resonance Database or NP-MRD (https://np-mrd.org) is a comprehensive, freely accessible, web-based resource for the deposition, distribution, extraction and retrieval of nuclear magnetic resonance (NMR) data on natural products. The NP-MRD was initially established to support compound de-replication and data dissemination for the natural products community. However, that community has now grown to include many users from the metabolomics, microbiomics, foodomics and nutrition science fields. Indeed, since its launch in 2021, the NP-MRD has expanded enormously in size, scope and popularity. The current version of NP-MRD now contains nearly 7X more compounds (281,859 vs. 40,908) and 7X more NMR spectra (5.1 million vs. 817,000) than the first release. More specifically, an additional 4.6 million predicted spectra and another 11,000 spectra simulated from experimental chemical shifts were deposited into the database. Likewise, the number of NMR raw spectral data depositions has grown from a 165 spectra per year to more than 10,000 per year. As a result of this expansion, the number of monthly webpage views has grown from 55 to 20,000 and the number of monthly visitors has increased from 7 to 2500. To address this growth and to better support the expanding needs of its diverse community of users, many additional improvements to the NP-MRD have been made. These include significant enhancements to the data submission process, important improvements to the visualization and display of NMR spectra, notable updates to the database’s spectral search utilities and useful additions to support better NMR spectral analysis/prediction. Significant efforts have also been undertaken to remediate and update many of NP-MRD’s database entries. This manuscript describes these database improvements and expansion efforts, along with how they have been implemented and what future upgrades to the NP-MRD are planned.

Artifical Intelligence↗
DOE OSTI2025

Single nuclear spin detection and control in a van der Waals material

Optically active spin defects in solids are leading candidates for quantum sensing and quantum networking. Recently, single spin defects were discovered in hexagonal boron nitride (hBN), a layered van der Waals (vdW) material. Owing to its two-dimensional structure, hBN allows spin defects to be positioned closer to target samples than in three-dimensional crystals, making it ideal for atomic-scale quantum sensing, including nuclear magnetic resonance (NMR) of single molecules. However, the chemical structures of these defects remain unknown and detecting a single nuclear spin with a hBN spin defect has been elusive. Here we report the creation of single spin defects in hBN using 13 C ion implantation and the identification of three distinct defect types based on hyperfine interactions. We observed both S = 1/2 and S = 1 spin states within a single hBN spin defect. We demonstrated atomic-scale NMR and coherent control of individual nuclear spins in a vdW material, with a π-gate fidelity up to 99.75% at room temperature. By comparing experimental results with density functional theory (DFT) calculations, we propose chemical structures for these spin defects. Our work advances the understanding of single spin defects in hBN and provides a pathway to enhance quantum sensing using hBN spin defects with nuclear spins as quantum memories.

Quantum metrology↗
DOE OSTI2025

Heterologous synthesis of a simplified nitrogenase analog in Escherichia coli

The heterologous synthesis of a nitrogen-fixing system in a non-diazotrophic organism is a long-sought-after goal because of the crucial importance of nitrogenase for agronomy, energy, and the environment. Here, we report the heterologous synthesis of a two-component nitrogenase analog fromAzotobacter vinelandii, which consists of the reductase component (NifH) and the cofactor maturase (NifEN), inEscherichia coli. Metal, electron paramagnetic resonance, and activity analyses verify the cluster composition and functional competence of the heterologously expressed NifH and NifEN. Nuclear magnetic resonance, nanoscale secondary ion mass spectrometry, and growth experiments further illustrate the ability of the NifH/NifEN system to reduce N 2 and incorporate the reduced N into the cellular mass. These results establish NifEN/NifH as a simplified nitrogenase analog that could be optimized and engineered to facilitate transgenic expression and biotechnological adaptations of this important metalloenzyme.

Science & Technology - Other Topics↗
DOE OSTI2024

Enriched Molecular-Level View of Saline Wetland Soil Carbon by Sensitivity-Enhanced Solid-State NMR

Soil organic matter (SOM) plays a major role in mitigating greenhouse gas emission and regulating earth’s climate, carbon cycle, and biodiversity. Wetland soils account for one-third of all SOM; however, globally, coastal wetland soils are eroding faster due to increasing sea-level rise. Our understanding of carbon sequestration dynamics in wetlands lags behind that of upland soils. Here, we employ solid-state nuclear magnetic resonance (ssNMR) to investigate the molecular-level structure of biopolymers in wetland soils spanning 11 centuries. High-resolution multidimensional spectra, enabled by dynamic nuclear polarization (DNP), demonstrate enduring preservation of molecular structures within herbaceous plant cores, notably condensing aromatic motifs and carbohydrates, even over a millennium, with the preserved cores constituting a decreasing minority among molecules from decomposition and repolymerization with depth and age. Such preserved cores occur alongside molecules from the decomposition of loosely packed parent biopolymers. These findings emphasize the relative vulnerability of coastal wetland SOM when exposed to oxygenated water due to geological and anthropogenic changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Soil microbiome resilience to short-term (30 days, 90 days) and long-term (1000 days) drought

This dataset contains data used for the paper "Drought duration does not impact soil microbiome resilience". The Related References will be updated with a full citation when available. Increasing global droughts exert large but poorly understood effects on the microbial communities and ecology of soil. Microbial communities generally show resilience and return to pre-drought conditions when short-term droughted soils are rewet; soils exposed to long-term drought, however, often show a lag upon rewetting, after which microbial communities may or may not return to their pre-stressed conditions. Though short-term droughts have been widely studied, long-term drought manipulation experiments remain rare, especially those that compare microbial response to short-term and long-term drought in tandem. We conducted a 1000-day drought simulation in controlled laboratory conditions with soil cores collected from a tidal freshwater ecosystem in Washington state, USA, and subsequently exposed them to rewetting for two weeks. We also included short-term (30-day and 90-day) drought and rewet treatments to directly compare microbial community and organic matter responses across drought durations. We found distinct microbial taxa belonging to Firmicutes and Actinobacteria enriched after the 1000-day drought, but not after the short-term droughts. While we hypothesized that the microbial community would recover from a short-term drought after rewetting to resemble pre-drought conditions, our results revealed community dissimilarities between rewet and pre-drought conditions across all drought durations. These findings suggest unique microbial life history strategies within certain microbial phyla that make them successful colonizers during an extended drought period, and the influence of environmental and physiological context on microbial responses to rewetting. The 16SrRNA gene amplicon dataset contains processed DNA sequences in the form of an ASV table with raw unrarefied read counts and representative sequences in .fasta format as described in the ESS-DIVE amplicon sequence reporting format (https://ess-dive.gitbook.io/amplicon-sequencing-reporting-format/instructions). The Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR-MS) dataset consists of processed files containing presence absence data of molecular formulae and molecular characterization of FTICR resolved peaks. The Nuclear Magnetic Resonance (NMR) dataset contains files relevant to NMR spectra and peaks. A sample key file and a sample metadata file is included for the FTICR/NMR and 16S dataset respectively.

1000-day drought↗
DOE OSTI2026

Nuclear spin coherence and RKKY interaction in superconducting Nb 3 Sn

We have investigated the normal and superconducting states of the technologically important compound Nb$_3$Sn using $^{93}$Nb nuclear magnetic resonance. From spin-lattice relaxation we find strong suppression of the zero-temperature superconducting order parameter by magnetic field. Additionally we have identified an anomalously large electron-nuclear exchange interaction from spin-spin relaxation measurements, an order of magnitude beyond that of the nuclear dipolar coupling. This RKKY interaction evolves from normal to superconducting states, becoming essentially Lorentzian in the low temperature limit.

Zhai, Gan [Northwestern U.] (ORCID:000000016623956↗
DOE OSTI2024

Roadmap on nanoscale magnetic resonance imaging

Abstract The field of nanoscale magnetic resonance imaging (NanoMRI) was started 30 years ago. It was motivated by the desire to image single molecules and molecular assemblies, such as proteins and virus particles, with near-atomic spatial resolution and on a length scale of 100 nm. Over the years, the NanoMRI field has also expanded to include the goal of useful high-resolution nuclear magnetic resonance (NMR) spectroscopy of molecules under ambient conditions, including samples up to the micron-scale. The realization of these goals requires the development of spin detection techniques that are many orders of magnitude more sensitive than conventional NMR and MRI, capable of detecting and controlling nanoscale ensembles of spins. Over the years, a number of different technical approaches to NanoMRI have emerged, each possessing a distinct set of capabilities for basic and applied areas of science. The goal of this roadmap article is to report the current state of the art in NanoMRI technologies, outline the areas where they are poised to have impact, identify the challenges that lie ahead, and propose methods to meet these challenges. This roadmap also shows how developments in NanoMRI techniques can lead to breakthroughs in emerging quantum science and technology applications.

Budakian, Raffi↗
DOE OSTI2024

Metal-Organic Frameworks: Structure, Function and Design via Hyperpolarized NMR Spectroscopy: Collaborative Proposal (Final Technical Report)

Nuclear magnetic resonance is a powerful tool to shed light on the properties of a vast range of materials but its use is affected by detection sensitivity. Throughout this work, we investigated new routes to dynamic nuclear spin polarization with an eye on applications to the study of metal-organic frameworks (MOFs). Work at the Meriles group focused on extending our understanding of the mechanisms governing the optical generation of spin order via photo-active electronic spin species and the subsequent transfer of spin polarization throughout the solid-state host.

36 MATERIALS SCIENCE↗
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

Unraveling Anion-Specific Inhibition and Structural Modulation of Gibbsite Crystallization: Implications for Aluminum Mobility in Natural and Engineered Systems

Gibbsite (α-Al(OH) 3 , sometimes designated as γ-Al(OH) 3 ) plays a crucial role in the chemistry of aluminum in the environment and industry, yet its crystallization behavior under multianionic conditions is not well understood. Here, in this study, we investigate how six common anions─fluoride (F – ), chloride (Cl – ), bromide (Br – ), nitrate (NO 3 – ), sulfate (SO 4 2– ), and phosphate (PO 4 3– )─influence the mineralization, structure, and morphology of gibbsite at room temperature. The results show that PO 4 3– , SO 4 2– , and F – strongly inhibit gibbsite formation, stabilizing amorphous or alternative crystalline phases such as nordstrandite and cryolite. On the contrary, Cl – , Br – , and NO 3 – allow partial to complete crystallization of gibbsite without significant morphological changes. Solid-state 27 Al magic angle spinning nuclear magnetic resonance provides crucial insight into aluminum coordination environments in both crystalline and amorphous phases, distinguishing between octahedral, pentahedral, and tetrahedral Al species. The density functional theory calculations reveal a direct correlation between the Al–X bond strength and the inhibition of crystallization, following the order: PO 4 3– > SO 4 2– > F – > NO 3 – > Cl – > Br – . These findings offer molecular-scale insights into anion-specific effects on aluminum hydroxide nucleation and transformation, improving the understanding of gibbsite formation and aluminum cycling in soils, phosphate retention, contaminant immobilization, and waste treatment strategies in nuclear and industrial settings. These insights can also guide the controlled synthesis of aluminum hydroxide materials with tailored crystallinity and morphology via liquid-assisted methods.

Anions effect↗
DOE OSTI2024

Formation of Fully Stoichiometric, Oxidation-State Pure Neptunium and Plutonium Dioxides from Molecular Precursors

Amidate-based ligands (N-(tert-butyl)isobutyramide, ITA) bind κ 2 to form homoleptic, 8-coordinate complexes with tetravalent 237 Np (Np(ITA) 4 , 1-Np) and 242 Pu (Pu(ITA) 4 , 1-Pu). These compounds complete an isostructural series from Th, U–Pu and allow for the direct comparison between many of the early actinides with stable tetravalent oxidation states by nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction (SCXRD). The molecular precursors are subjected to controlled thermolysis under mild conditions with the exclusion of exogenous air and moisture, facilitating the removal of the volatile organic ligands and ligand byproducts. The preformed metal–oxygen bond in the precursor, as well as the metal oxidation state, are maintained through the decomposition, forming fully stoichiometric, oxidation-state pure NpO 2 and PuO 2 . Powder X-ray diffraction (PXRD), scanning transmission electron microscopy (STEM), and energy dispersive X-ray spectroscopy (EDS) elemental mapping supported the evaluation of these high-purity materials. This chemistry is applicable to a wide range of metals, including actinides, with accessible tetravalent oxidation states, and provides a consistent route to analytical standards of importance to the field of nuclear nonproliferation, forensics, and fundamental studies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Synthesis of nanodiamonds encapsulated by zeolitic imidazole framework-8 for quantum sensing applications

Nitrogen vacancy (NV)-containing nanodiamonds are widely used in quantum sensing applications due to their high sensitivity to magnetic fields, relatively low cost, and ability to be initialized, manipulated, and read out at room temperature. Quantum sensing techniques such as optically detected magnetic resonance (ODMR) and spin relaxometry have exploited the sensitivity of the NV nanodiamonds to magnetic fields to detect a range of analytes, such as pH, metal ions, and biomolecules. However, diversifying the sensing targets accessible by NV diamond quantum sensors typically requires careful engineering of the diamond surface chemistry with stimuli-responsive functional groups. Here, a simple protocol for coating NV nanodiamonds with the zeolitic imidazole framework 8 (ZIF-8), a widely used metal-organic framework, is presented. ZIF-8 is a highly porous material that has been used as a selective sensor for gasses, metal ions, and other analytes. The material is well-characterized by x-ray diffraction, transmission electron microscopy, scanning electron microscopy, x-ray photoelectron spectroscopy, and luminescence spectroscopy. Encapsulation of NV nanodiamonds with a porous scaffold such as ZIF-8 provides a promising method for improving the selectivity for the quantum sensing of various analytes. Importantly, the ZIF-8 coating does not impact the luminescence properties of the NV diamond, which is a key readout in ODMR and spin relaxometry sensing approaches. Indeed, the ODMR spectra with and without the ZIF-8 shell is nearly identical. Moreover, the ZIF-8 coating increases the longitudinal spin relaxation time of the NV nanodiamond by a factor of 4 relative to aggregated diamond, a desirable outcome for spin relaxation-based quantum sensing. Metal-organic framework composites with nanodiamonds thus are an exciting strategy for enhancing NV nanodiamond performance in applications such as quantum sensing and quantum-enhanced nuclear magnetic resonance spectroscopy.

nitrogen vacancy nanodiamond↗
DOE OSTI2024

DRIFT: Diffusivity Regulation of Isotopes by nanoconFinementT

Spontaneous isotope fractionation has been reported under nanoconfinement conditions in naturally occurring systems, but the origin of this phenomena is currently unknown. Two existing hypotheses have been proposed, one based on changes in the solvation environment of the isotopes that reduces the non-mass dependent hydrodynamics contribution to diffusion. The other is that isotopes have mass-dependent surface adsorption, varying their total diffusion through nanoconfined channels. To investigate these hypotheses, benchtop experiments, nuclear magnetic resonance (NMR) spectroscopy, and molecule scale modeling were applied. Classical molecular dynamics simulations identified that the Na + and Cl - hydration shells across the three different salt solutions ( 22 Na 35 Cl, 23 Na 35 Cl, 24 Na 35 Cl) did not vary as a function of the Na + isotope, but that there was a significant pore size effect, with larger hydration shells at larger pore sizes. Additionally, while total adsorption times did not vary as a function of the Na + isotope or pore size, the free ion concentration, or those adsorbed on the surface for <5% of the simulation time did exhibit isotope dependence. Experimentally, challenges occurred developing a repeatable experiment, but NMR characterization of water diffusion rates through ordered alumina membranes was able to identify the existence of two distinct water environments associated with water inside and outside the pore. Further NMR studies could be used to confirm variation in hydration shells and diffusion rates of dissolved ions in water. Ultimately, mass-dependence adsorption is a primary driver of variations in isotope diffusion rates, rather than variation in hydration shells that occur under nanoconfinement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Detailed report on the measurement of the positive muon anomalous magnetic moment to 0.20 ppm

We present details on a new measurement of the muon magnetic anomaly, a μ =(g μ −2)/2. The result is based on positive muon data taken at Fermilab’s Muon Campus during the 2019 and 2020 accelerator runs. The measurement uses 3.1 GeV/c polarized muons stored in a 7.1-m-radius storage ring with a 1.45 T uniform magnetic field. The value of a μ is determined from the measured difference between the muon spin precession frequency and its cyclotron frequency. This difference is normalized to the strength of the magnetic field, measured using nuclear magnetic resonance. The ratio is then corrected for small contributions from beam motion, beam dispersion, and transient magnetic fields. We measure a μ =116592057(25)×10 −11 (0.21 ppm). This is the world’s most precise measurement of this quantity and represents a factor of 2.2 improvement over our previous result based on the 2018 dataset. In combination, the two datasets yield a μ (FNAL)=116592055(24)×10 −11 (0.20 ppm). Combining this with the measurements from Brookhaven National Laboratory for both positive and negative muons, the new world average is a μ (exp)=116592059(22)×10 −11 (0.19 ppm).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

N‐Heterocyclic Carbene Functionalization of 2D Transition Metal Dichalcogenides via a Frustrated Lewis Pair Strategy

Molecular functionalization of 2D transition metal dichalcogenides (TMDs), which unites tailorability of organic molecules and robustness of inorganic solids, is important for tuning their surface properties. While it is common to leverage the electronic effect of organic ligands to functionalize TMDs, the corresponding steric hinderance has remained elusive and underexplored. Herein N‐heterocyclic carbene (NHC) functionalization of WS 2 is demonstrated via a frustrated Lewis pair (FLP) route, which exploits both the electronic and steric effect for TMD functionalization. The Lewis base, 1,3‐bis(2,4,6‐trimethylphenyl)imidazol‐2‐ylidene (IMes), is anchored to the sulfur vacancy sites (Lewis acid) of the WS 2 nanostructures with the hybrid‐interface‐mediated steric hinderance, mimicking the FLP chemistry and enabling dihydrogen cleavage at room temperature and atmospheric pressure. Solid‐state nuclear magnetic resonance (ssNMR) results reveal the local chemical environment of the activated hydrogen species, which can be transferred for room‐temperature hydrogenation reactions. Finally, the insights are useful for designing weak, non‐covalent bonds to modify the 2D surface of TMDs for a broad scope of applications.

2D materials↗
DOE OSTI2025

Designing Physicochemically‐Ordered Interphases for High‐Performance Composites

To enhance the mechanical properties of carbon fiber‐reinforced polymer composites, a physicochemical scaffold is designed incorporating microscopically architected chemically reactive nanofibers that act as a multiscale bridge between the carbon fibers and the matrix. Thermally activated nanofibers leverage their morphologically driven mechanochemical properties to form covalent bonds with adjacent polymer molecules, creating a co‐continuous network that dramatically enhances fiber‐matrix load transfer. By meticulously controlling the nanofiber architecture through variable surface area, functional group availability, and polymer chain alignment effects, the extent of covalent bonding between nanofibers and the matrix is manipulated ultimately resulting in improved carbon fiber‐matrix adhesion. Further, the concept was validated using polyacrylonitrile nanofibers within an acrylonitrile butadiene styrene matrix in a discontinuous carbon fiber‐reinforced composite system. Nanomechanical studies using atomic force microscopy and low‐field nuclear magnetic resonance spectroscopy confirmed immobilized, chemically transferred, and ordered nanostructures at the interphase. The resulting composites demonstrated ≈56% and ≈175% improvements in tensile strength and toughness, respectively, compared to composites without nanofiber. Comprehensive thermal, rheological, and X‐ray scattering analyses, along side all‐atomic molecular dynamics simulations, revealed the fundamental mechanisms behind these improvements in mechanical behavior. The versatility and efficacy of the approach have the potential to address longstanding interphase challenges in the composite industry.

36 MATERIALS SCIENCE↗