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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Precision spectroscopy of nuclear decays using quantum optomechanical sensors

This project developed and demonstrated a fundamentally new way to detect individual nuclear decays: rather than capturing the energy that decay products deposit in a detector, we measure the tiny mechanical recoil of the entire micron- or nanometer-sized particle in which the decaying nucleus is embedded. Because momentum is conserved, this approach is sensitive even to neutral, weakly interacting particles, including neutrinos, that escape conventional detectors. During the award, the Yale group reported the first-ever mechanical detection of single nuclear decays, a result featured widely in the scientific press, and pushed the sensitivity of smaller levitated nanoparticles into the quantum measurement regime, reaching an impulse resolution within a factor of five of the fundamental Standard Quantum Limit (SQL), good enough in principle to detect the momentum kicked to the particle by a single emitted neutrino. In parallel, the LBNL group developed the theory of quantum-enhanced (sub-SQL) readout tailored to this experiment, showing how squeezed light can push the sensitivity below the SQL. Together these results establish levitated optomechanical sensors as a new tool for precision nuclear decay spectroscopy, with further applications in neutrino physics, quantum metrology, and nuclear forensics and safeguards.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Activation of H 2 O by ThO 2 – Experimental and Computational Studies

Here, a synergetic study that utilized anion photoelectron spectroscopy and high-level abinitio calculations has explored the activation of H 2 O molecules by ThO 2 – molecular anions. Both experiment and theory found conclusive evidence for said activation. In the experiments, this appeared as a tell-tale directional shift in the spectral profile of the anionic complex that ruled out physisorption,i.e., ThO 2 – (H 2 O), and implied chemisorption. In the computations, good agreement was found between the calculated and measured vertical detachment energies, and the atomic connectivity (the structure) of the resulting anionic complex was found to be [OTh(OH) 2 ] – .

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

Methods for Rotating Electrodes in High-Temperature Molten Salts

Abstract In this paper, we describe and validate a custom apparatus for performing high-speed (250-3,500 rpm) rotating electrode and dilatometer density experiments in molten salts. The reported details can aid in decreasing the difficulty and increasing the quality of such experiments. We discuss the design challenges and the solutions identified. We investigate methods for accurately measuring the solution resistance using electrochemical impedance spectroscopy, calculating the working electrode area using cyclic voltammetry, and measuring the mass transfer-limited current of rotating electrodes using a series of chronoamperometry pulses. We further demonstrate the efficacy of our methods in producing accurate results.

Fuller, Ranon (ORCID:0000000255400197)↗
DOE OSTI2025

Neptunium (V) Solubility in WIPP Brine: Presence and Absence of WIPP-Relevant Organic and Inorganic Ligands

The oxidation state and solubility of neptunium (Np) in 5 M NaCl and high ionic strength synthetic WIPP (Waste Isolation Pilot Plant) brines were systematically investigated as a function of pCH+ (7-11) in the presence and absence of WIPP-relevant organic ligands, including EDTA (Ethylenediaminetetraacetic acid), oxalate, citrate, and acetate, as well as inorganic ligands such as borate and carbonate at a temperature of 23 ± 2°C. This study was conducted through long-term batch solubility experiments spanning approximately 950 days, using an undersaturation approach. A comprehensive set of experimental and spectroscopic techniques, including UV-VIS-NIR spectroscopy and Np L III -edge X-ray Absorption Spectroscopy (XAS), was employed to identify the solubility-controlling Np solid phases and the predominant aqueous Np species present in the samples.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

SILICON CARBIDE THERMOMETRY USING RAMAN SPECTROSCOPY ON IRRADIATED TRISO PARTICLES

Silicon carbide (SiC) passive thermometry has emerged as a promising post-irradiation examination (PIE) technique for estimating irradiation temperature near the end of irradiation. While dilatometry techniques have been traditionally used to analyze prismatic samples after irradiation, Raman spectroscopy has recently been shown to provide comparable results by analyzing Raman-active phonon modes. In this work, Raman spectroscopy has been applied to the SiC layer of cross-sectioned irradiation tristructural isotropic (TRISO) particles from the AGR-5/6/7 experiment to evaluate the feasibility of particle-scale passive thermometry. Two-dimensional Raman mapping was used to measure the position of the SiC longitudinal optical (LO) phonon, which was then converted to an apparent irradiation temperature using a previously established empirical correlation. Particles from AGR-5/6/7 Compacts 2-2-1 and 5-1-3 were selected as their calculated time-averaged, volume-averaged (TAVA) temperatures (828°C and 706°C, respectively) fall within the range of the sensitivity of the experimental approach. The use of SiC thermometry was anticipated to confirm or highlight potential deviations from calculated end-of-life TAVA temperature across compacts. Four particles from Compact 2-2-1 and two particles from Compact 5-1-3 were selected based on 110mAg inventory (either some measurable activity or below the minimum detection limit) which is commonly used as an indicator of in-pile temperature variation of particles within the same compact. Across every particle selected it was determined that the average LO peak position was located around 968 cm-1 to 969 cm-1. Using the previously determined empirical correlation, this corresponds to an irradiation temperature around 950°C to 966°C, which does not align with the reported TAVA temperature values. This discrepancy in apparent irradiation temperatures likely reflects a combination of uncertainties in the calculated particle temperatures and differences in irradiation history between the present specimens and those used to establish the empirical Raman calibration such as neutron flux (damage rate) and SiC microstructure (as fabricated and irradiated).

Vawdrey, Josh [ORNL]↗
DOE OSTI2025

Scalable Hyperpolarized MRI Enabled by Ace‐SABRE of [1‐ 13 C]Pyruvate

Abstract Hyperpolarized (HP) MRI using [1– 13 C]pyruvate is emerging as a promising molecular imaging approach. Among hyperpolarization methods, Signal Amplification By Reversible Exchange (SABRE) is attractive because SABRE polarizes the substrates directly in room‐temperature solutions avoiding complex hardware. Most SABRE experiments have historically been performed in methanol, a relatively toxic and difficult‐to‐remove solvent. Here we demonstrate the use of a 80/20 acetone/water (A/W) solvent system (Ace‐SABRE) to provide hyperpolarized [1– 13 C]pyruvate with up to 17% polarization, then implement a solvent processing protocol to achieve injectable solutions retaining 74% of the initial polarization, and lastly we demonstrate HP in vivo spectroscopy and imaging using the Ace‐SABRE platform to showcase metabolic tracking in a hepatocellular carcinoma (HCC) tumor as well as HP‐MRI, both in direct comparison to dissolution dynamic nuclear polarization (d‐DNP) experiments. The Ace‐SABRE technique promises faster adoption of SABRE hyperpolarization in biological experiments, overall lowering the barriers to entry for HP‐NMR and HP‐MRI.

Chemistry↗
DOE OSTI2025

Neutron Spectroscopy Study on Crystalline Electric Field Excitations in NdB 4

Herein, the f-electron states of NdB 4 were determined by observing crystalline electric field (CEF) excitations in inelastic neutron scattering experiments. The resulting CEF excitation energies were 2.8, 12.4, 17.2, and 25.4 meV. The f-electron states were simply described by one of the J-multiplets |±J z $\rangle$ with negligibly small mixing. The ground state was the pseudoquartet comprising the ground doublet dominated by |±$\frac{5}{2}$$\rangle$ and the first excited doublet dominated by |±$\frac{7}{2}$$\rangle$ at 2.8 meV, consistent with magnetic specific heat and entropy reported in a previous study. In conclusion, the simple f-electron states in NdB 4 were the consequence of the strong uniaxial and in-plane isotropic CEF potential due to the local structure of Nd 3+ with point symmetry C 2v .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anion photoelectron spectroscopy and chemical bonding of ThS 2 – and ThSO –

Anion photoelectron spectra of ThSO – and ThS 2 – were recorded using the third (355 nm) harmonic of an Nd-YAG laser; these provided the measured vertical detachment energies of each anion. The experiments are supported by extensive coupled cluster calculations on ThSO, ThSO – , ThS 2 , and ThS 2 – , as well as the oxygen congeners ThO 2 and ThO 2 – . The ab initio calculations, which included complete basis set extrapolations, spin–orbit effects using four-component coupled cluster, and higher-order correlation contributions through CCSDT(Q), yielded an adiabatic electron affinity for ThO 2 – that was within 0.02 eV of the previously determined experimental value. The singly occupied molecular orbital (SOMO) in all three anions corresponds primarily to the 7s orbital on Th. Successive substitution of S for each O in ThO 2 leads to larger electron affinities and smaller bond angles in the neutral molecules, but larger angles in the anions. As demonstrated by Franck–Condon simulations of the spectra using the CCSD(T) spectroscopic constants, substitution of O by S significantly complicates the resulting detachment spectra due to the lower vibrational frequencies in the sulfur species. Altogether the calculated vertical detachment energies are in very good agreement with the experiment. In addition to the adiabatic electron affinities of each species, atomization energies and heats of formation have also been determined via the FPD approach with expected uncertainties of 1–2 kcal/mol.

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

Electrical Conductivity and Sound Velocities of Talc Under High Pressure and High Temperature Conditions and Application to the Subducting Cocos Plate

Talc is expected to be an important water carrier in Earth's upper mantle, and understanding its electrical and seismic properties under high pressure and temperature conditions is required to detect possible talc-rich regions in subduction zones imaged using geophysical observations. Here, we conducted acoustic and electrical experiments on natural talc aggregates at relevant pressure-temperature conditions. Compressional wave velocity (V p ) was measured using ultrasonic interferometry in a Paris-Edinburgh press at pressures up to 3.4 GPa and temperatures up to 873 K. Similar Vp values are obtained regardless of the initial crystallographic preferred orientation of the samples, which can be explained by talc grain reorientation during the experiment, with the (001) plane becoming perpendicular to the uniaxial compression axis. Electrical conductivity of the same starting material was determined using impedance spectroscopy in a multi-anvil press up to 6 GPa and 1263 K. Two conductivity jumps are observed, at ∼860–1025 K and ∼940–1080 K, depending on pressure, and interpreted as talc dehydroxylation and decomposition, respectively. Electrical anisotropy is observed at low temperature and decreases with increasing pressure (∼10 at 1.5 GPa and ∼2 at 3.5 GPa). Comparison of acoustic and electrical results with geophysical observations in central Mexico supports the presence of a talc-bearing layer atop the subducted Cocos plate.

Cocos plate↗
DOE OSTI2026

Pitfalls in parameters: practical process development in chemical vapor processing of SiC

Vapor processing of high-value materials, such as silicon carbide (SiC), is of interest for many industries, including aerospace and energy production. Chemical vapor infiltration (CVI) of additively manufactured components is an especially attractive manufacturing process currently in development. Here, a novel development workflow is demonstrated with the H 2 –CH 3 SiCl 3 gas system for SiC to accelerate the process optimization of CVI SiC. A combination of calculated thermodynamics and high-throughput experimental chemical vapor deposition (CVD) coatings substantially reduced the experiments required with slow CVI processes. The computational results accurately predicted changes in the thermodynamic conditions tested, while CVD coatings – characterized by Raman spectroscopy – addressed changes in kinetic parameters. This workflow is also applicable to other vapor-processing systems, such as pyrolytic carbon, ZrC, or Si 3 N 4 .

Lamm, Benjamin W. [Oak Ridge National Laboratory (↗
DOE OSTI2026

6⁢𝐻-perovskite dimer lattice with antiferromagnetic interactions: Ba 3⁢ Zn 1−𝑥⁢ Ca 𝑥 ⁢Ru 2 ⁢O 9

Here, we investigate the magnetic behavior of the 6⁢𝐻-perovskite dimer lattice Ba 3 ⁢Zn 1−𝑥 ⁢Ca 𝑥 ⁢Ru 2 ⁢O 9 using analytical theory, density functional theory, inelastic neutron scattering, and modeling of historical magnetization and neutron-scattering data. A dimer mean-field theory built upon classical Luttinger–Tisza analysis generates a phase diagram revealing a transition from a nonmagnetic singlet to a finite-moment ground state as interdimer couplings increase. A (generalized) linear spin-wave theory captures multiplet mixing, excitation gap closing, and fluctuation-induced moment suppression. Density-functional-theory calculations on selected compounds, together with neutron spectroscopy of dilute Ba 3 ⁢Zn⁢(Ru 1−𝑥 ⁢Sb 𝑥 ) 2 ⁢O 9 , confirm the exchange hierarchy, enabling quantification of previously published experiments within this framework. Our results identify three mechanisms for magnetic moment suppression—quantum fluctuations, ligand hybridization, and nonmagnetic-singlet/magnetic-multiplet mixing.

Pajerowski, Daniel M. [Oak Ridge National Laborato↗
DOE OSTI2025

Linear and Nonlinear X-ray Spectra of Chiral Molecules: X-ray Circular Dichroism, Sum- and Difference-Frequency Generation of Fenchone and Cysteine

Recent advancements in X-ray light sources enable element-sensitive nonlinear spectroscopies for probing molecular chirality. We simulate X-ray absorption spectroscopy, X-ray circular dichroism (XCD), and nonlinear optical/X-ray SFG and DFG (OX SFG/DFG) signals for two prototypical chiral molecules, fenchone and cysteine. Furthermore, our multireference simulations reproduce experimental data and reveal how novel X-ray spectroscopies exploit the site- and element-sensitivity of X-rays to uncover molecular asymmetry. The XCD spectra show strong asymmetries at chiral centers, while distant atoms contribute weaker signals. The OX SFG/DFG signals, under fixed resonant optical excitation, strongly depend on the core and valence excitations. This allows us to introduce two-dimensional (2D) chirality-sensitive valence-core spectroscopy, which provides insight into the overlap between valence orbitals and local molecular asymmetry. Finally, our estimates using realistic laser and X-ray pulse parameters demonstrate that such nonlinear experiments are feasible at XFELs, offering a promising tool for investigating chiral molecules.

Circular dichroism spectroscopy↗
DOE OSTI2025

A numerically exact description of ultrafast vibrational decoherence in vibration-coupled electron transfer

Broadband pump–probe spectroscopy has been widely used to measure vibrational decoherence associated with the reaction coordinate in photoinduced ultrafast vibration-coupled electron transfer (VCET) reactions. These experiments provide insight into the interplay of intramolecular coordinates along the reaction coordinate. However, a general theoretical foundation for analyzing, and even for explaining rigorously, these data is lacking. In this work, we study vibrational decoherence in a model VCET reaction using the nearly exact time-dependent density matrix renormalization group simulation method. We explore how analyzing the density matrix with quantum information measures can help elucidate the evolution of vibrational coherence in simulations of dynamics. We examine how vibrational coherence is affected by electron transfer on the timescale of approximately 100 femtoseconds. Our results suggest that electron transfer, in the nonadiabatic model, changes the vibrational equilibrium position abruptly—an example of a “quantum quench” event. This explains the concomitant vibrational decoherence. We find that abrupt vibrational decoherence can be mitigated by wavepacket motion occurring on the timescale of the electron transfer.

Science & Technology - Other Topics↗
DOE OSTI2026

Conductivity Spectroscopy for Investigation and Discovery of Photovoltaic Materials

Conductivity spectroscopy is an extremely powerful set of methods for probing the properties of optoelectronic materials, especially photovoltaics, where photoconductivity is one of the best spectroscopic proxies for performance. Despite this power, they are substantially less commonly used than time-resolved photoluminescence (for instance) because they tend to be more expensive to implement (THz) and/or require specialized knowledge (GHz) to construct instruments, which are not widely available. The goal of this review is to illustrate the utility of these experiments in the discovery and study of photovoltaic absorber materials and simultaneously make them more accessible to the community by providing a central tutorial resource. We provide a comprehensive review of how conductivity spectroscopy has developed over the past decade and been applied in the discovery and development of photovoltaic materials, with a primary focus on emerging solution-processable technologies. Along the way we aim to demystify conductivity spectroscopy with focused tutorial sections that explain the physical models used to fit the data and illustrate how to think about “high-frequency conductivity”.

14 SOLAR ENERGY↗
DOE OSTI2025

Microelectrode Arrays for Electrochemical Cycling of Individual Battery Particles

The electrochemical characterization of battery materials is usually performed on porous electrodes containing conductive additives, binders, and ensembles of redox-active particles at densities as high as 10 15 cm –3 . These complex structures often obscure individual battery particles’ intrinsic properties, hindering insights into the fundamentals of battery electrochemistry. To address this challenge, we developed microelectrode arrays to enable the charge and discharge of individual battery particles in liquid electrolytes. In this Methods and Protocols paper, we describe the fabrication of the microelectrode array chips, the assembly of particles onto microelectrodes, and the different types of electrochemical techniques that can be used, including galvanostatic cycling, cyclic voltammetry, potentiostatic intermittent titration, and electrochemical impedance spectroscopy. We use micron-sized lithium cobalt oxide as a model system to showcase the reliability and versatility of single-particle electrochemical experiments enabled by our microelectrode array. In conclusion, we aim to provide a detailed description to promote future uses of microelectrode arrays in fundamental research of batteries and other electrochemical systems.

25 ENERGY STORAGE↗
DOE OSTI2026

Assessing the Impacts of Conformational Fluxionality on Copper(II/I) Electron Transfer Self-Exchange

Typical Cu(II/I) complexes exhibit hallmark structural changes during their electron transfer (ET) reactions that result from the (pseudo) Jahn-Teller distortions and changes in polarizability inherent to their d 10 / d 9 configurations. Given that such structural changes incur large reorganization energy penalties, slow the rates of ET are characteristic of these compounds. Notwithstanding, we recently reported a set of Cu(II/I) complexes that undergo significant and well-defined structural changes during their redox reactions yet exhibit rapid (> 10 5 M ‒1 s ‒1 ) ET self-exchange rate constants ( k 11 ). To explain these results we proposed a pre-equilibrium model in which inherent conformational fluxionality in one of the two oxidation states provides access to pathways involving lower reorganization energies during the ET event. Herein we report our results testing this hypothesis through the preparation and study of a homologous series of compounds exhibiting varying extents of con-formational fluxionality in the Cu(I) state. We characterize these compounds electrochemically, structurally, and by varia-ble temperature NMR spectroscopy to provide experimental evidence for increase fluxionality across the series. We then correlate the trend with increasing k 11 through NMR linewidth broadening experiments, further taking care to define the impacts of solvent impurities therein. Finally, the nature of the conformational rearrangements, and their relation to increased k 11 are explored computationally to reveal differential Boltzmann populations of conformers across the series. The cumulative results of these studies support a previously underappreciated strategy for overcoming barriers to slow ET kinetics: via the incorporation of conformational fluxionality.

Singh, Aditi↗
DOE OSTI2024

Study of x-ray fluorescence spectroscopy from high-energy-density plasmas (Final Report)

The primary objective of this subcontract was to support the development of x-ray fluorescence spectroscopy (XFS) as a diagnostic tool for high-energy-density (HED) plasmas. Several experimental campaigns were completed to develop and benchmark XFS at various plasmas conditions of interest for inertial confinement fusion and HED science. The experimental measurements at the Omega laser facility used x-ray absorption spectroscopy (XAS) to determine the plasma temperature from the shape of the K-edge to benchmark XFS data. During the course of these experiments, it was found that XAS can also constrain ionization from bound-bound absorption features, and it became a primary diagnostic in this study. Several experimental campaigns were conducted at the Omega laser facility to refine XAS and XFS measurements of warm dense copper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Nitrated Anion Exchange Resin Disposal Plan Calcination Studies

Reillex HPQ resin was nitrated in a manner matching procedures in use by the Aqueous Nitrate Recovery Facility. The resin was kept wet and then calcined to determine if nitrate was present in the residue. The potential for dispersion during heating and generation of soot or ash was evaluated. A series of experiments were performed by calcining the resin to 650 °C, and both residual solids and liquids were collected and measured for nitrates by Raman spectroscopy and test strip measurements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗