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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Models to Incorporate Reaction Mechanisms into DG-OSPREY: Fixed-Bed Simulations for Organic Iodides Capture Using Ag 0 Z

As one of the most potent radioisotopes released during spent nuclear fuel reprocessing, 129 I is strictly regulated and must be removed before discharge. Organic iodides (primarily alkyl iodides with different chain lengths, i.e., CH 3 I, C 4 H 9 I, and C 12 H 25 I) comprise ~2% of the total iodine in the reprocessing off-gases and are primarily present in vessel off-gas (VOG). Reduced silver mordenite (Ag 0 Z) is predominantly considered for the removal of radioiodine; however, its capture performance and underlying interaction processes with long-chain organic iodides are not fully understood. Two major tasks were accomplished in this study. First, to improve upon the previous experimental studies where Ag 0 Z was used to capture CH 3 I, C 4 H 9 I, and C 12 H 25 I at different concentrations, we comprehensively investigated the corresponding capture mechanisms by characterizing fully loaded Ag 0 Z samples. Second, computational codes were implemented to perform fixed-bed simulations that account for transport and reaction mechanisms. Scanning electron microscopy with energy dispersive X-ray analysis (SEM-EDX), powder X-ray diffraction (PXRD), UV-visible diffuse reflectance spectroscopy (UV-vis DRS), and thermogravimetric analysis (TGA) were conducted on Ag 0 Z samples that are saturated with I 2 , CH 3 I, C 4 H 9 I, and C 12 H 25 I), respectively. Results indicate that AgI is the predominant adsorption product regardless of the adsorbed iodine species, yet alkyl iodides with different carbon chain lengths may have different compositions of α- and γ-AgI. Synchrotron pair distribution function (PDF) measurements and TGA coupled with a Fourier transformed infrared detector (TGA FTIR) have been performed, and experimental data are currently analyzed. Results are expected to provide further insights into the adsorption mechanisms. The fixed-bed capture performance for CH 3 I was successfully simulated by solving mathematical equations that describe the underlying transport processes and adsorption reactions. The computational framework, Catalytic After Treatment System (CATS), that was originated in our research group, was used to solve the governing equations. Kinetic parameters, including the pore diffusivity and reaction rate constant were obtained by optimization techniques using data from thin-bed experiments performed at Oak Ridge National Laboratory. The performance of a deep bed predicted using the optimized parameters showed promising agreement with the experimental data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Morphological and crystallographic controls in the replacement of calcite and aragonite by cerussite and otavite

Mineral replacement reactions are essential solid-fluid interactions in natural and industrial processes including metasomatism, diagenesis, and metamorphism, and sequestration of metal toxins from polluted water. In this paper, we explore the morphological evolution of aragonite and calcite (polymorphs of CaCO 3 ) during their replacement by cerussite (PbCO 3 , an isomorph of aragonite) and otavite (CdCO 3 , an isomorph of calcite) in acidic aqueous solutions (with initial pH 3 to 4). Observations using scanning electron and synchrotron-based transmission X-ray microscopies reveal the formation of pseudomorphic shells (~5 to 10 µm thick) of cerussite and otavite when Pb 2+ is reacted with either calcite or aragonite and when Cd 2+ is reacted with aragonite. The formation of pore space at the substrate-precipitate interface and within the precipitate is found to be key in promoting chemical exchange between the dissolving phase and the solution. In contrast, minimal reactivity is observed when Cd 2+ is reacted with calcite. These results demonstrate that the lack of substrate-precipitate epitaxy (either because of inconsistent symmetries or due to large lattice constant mismatch) is a critical factor that enables replacement of primary CaCO 3 minerals by Pb- or Cd-bearing secondary minerals while the presence of epitaxial relationships inhibit those reactions. When calcite and aragonite coexist, the replacement of aragonite by cerussite and otavite occurs preferentially over calcite. We postulate that the relative reactivity of calcite and aragonite to Pb 2+ and Cd 2+ can be determined by interplay between morphological and crystallographic properties of CaCO 3 materials as well as solution chemistry. Our results demonstrate that coupled dissolution-precipitation processes of carbonate minerals play an important role in controlling mobility and bioavailability of lead and cadmium in environments where acidic metal-contaminated water interacts with carbonate-rich rocks and soils.

58 GEOSCIENCES↗
DOE OSTI2021

Room-temperature intrinsic ferromagnetism in epitaxial CrTe 2 ultrathin films

While the discovery of two-dimensional (2D) magnets opens the door for fundamental physics and next-generation spintronics, it is technically challenging to achieve the room-temperature ferromagnetic (FM) order in a way compatible with potential device applications. Here in this paper, we report the growth and properties of single- and few-layer CrTe 2 , a van der Waals (vdW) material, on bilayer graphene by molecular beam epitaxy (MBE). Intrinsic ferromagnetism with a Curie temperature (TC) up to 300 K, an atomic magnetic moment of ~0.21 μ B /Cr and perpendicular magnetic anisotropy (PMA) constant (K u ) of 4.89 × 10 5 erg/cm 3 at room temperature in these few-monolayer films have been unambiguously evidenced by superconducting quantum interference device and X-ray magnetic circular dichroism. This intrinsic ferromagnetism has also been identified by the splitting of majority and minority band dispersions with ~0.2 eV at Г point using angle-resolved photoemission spectroscopy. The FM order is preserved with the film thickness down to a monolayer (T C ~ 200 K), benefiting from the strong PMA and weak interlayer coupling. The successful MBE growth of 2D FM CrTe 2 films with room-temperature ferromagnetism opens a new avenue for developing large-scale 2D magnet-based spintronics devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts

We report a study of chromophore-catalyst assemblies composed of light harvesting hexabenzocoronene (HBC) chromophores axially coordinated to two cobaloxime complexes. The chromophore-catalyst assemblies were prepared using bottom-up synthetic methodology and characterized using solid-state NMR, IR, and x-ray absorption spectroscopy. Detailed steady-state and time-resolved laser spectroscopy was utilized to identify the photophysical properties of the assemblies, coupled with time-dependent DFT calculations to characterize the relevant excited states. The HBC chromophores tend to assemble into aggregates that exhibit high exciton diffusion length (D = 18.5 molecule 2 /ps), indicating that over 50 chromophores can be sampled within their excited state lifetime. We find that the axial coordination of cobaloximes leads to a significant reduction in the excited state lifetime of the HBC moiety, and this finding was discussed in terms of possible electron and energy transfer pathways. By comparing the experimental quenching rate constant (1.0 × 10 9 s -1 ) with the rate constant estimates for Marcus electron transfer (5.7 × 10 8 s -1 ) and Förster/Dexter energy transfers (8.1 × 10 6 s -1 and 1.0 × 10 10 s -1 ), we conclude that both Dexter energy and Marcus electron transfer process are possible deactivation pathways in CoQD-A. No charge transfer or energy transfer intermediate was detected in transient absorption spectroscopy, indicating fast, subpicosecond return to the ground state. Finally, these results provide important insights into the factors that control the photophysical properties of photocatalytic chromophore-catalyst assemblies.

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

High-resolution neutron diffraction determination of noncollinear antiferromagnetic order in the honeycomb magnetoelectric Fe 4 ⁢Nb 2⁢ O 9

Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, Fe 4 ⁢Nb 2 ⁢O 9 has attracted special attention because of its pronounced dielectric signal at high magnetic transition temperatures. However, the magnetic ground state, which is essential information for understanding its unusual magnetoelectricity, remains unclarified. Here, we report a noncollinear magnetic ground state of Fe 4 ⁢Nb 2 ⁢O 9 . To examine the magnetoelectric effect associated with sequential magnetic and structural transitions upon cooling, we conducted combined x-ray diffraction, magnetic susceptibility, magnetization, dielectric constant, and magnetodielectric experiments. Powder neutron diffraction experiments revealed a series of magnetic Bragg peaks and clear splitting of peaks via structural transition. Magnetic Rietveld refinements, combined with group theory analysis, determined a noncollinear antiferromagnetic structure including a significant 𝑐-axis moment component at 1.5 K. This article provides insights into the understanding of its magnetoelectric properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Varistors: A Useful Tool for Superconducting Magnet Quench Protection

A perfect varistor is a constant voltage resistor as a function of current through the resistor. A perfect varistor can't exist, because its resistance would be infinite at zero current. In electronic devices, varistors are often used as surge protectors. A varistor can be used in place of an ordinary resistor as the discharge resistance across superconducting coil sections. When used this way, the integral of I 2 dt during the discharge can be reduced by almost one third. When a varistor is used for quench protection of coils that are coupled to shorted secondary circuits the integral of I 2 dt can be reduced much more. Furthermore, this can be a key factor when coil current densities and stored energies are high as in many potential HTS magnet systems. This paper discusses the types of varistors that are commercially available and their characteristics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Exploring the design space of PV-plus-battery system configurations under evolving grid conditions

In this study, we explore how the energy and capacity values of coupled systems comprising solar photovoltaic arrays and battery storage (PV-plus-battery systems) could evolve over time based on the evolution of the bulk power system. Using a price-taker model with simulated hourly energy and capacity prices projected from the present to 2050, we simulate the revenue-maximizing dispatch of a range of DC-coupled PV-plus-battery configurations in three locations in the United States. These configurations are defined by the inverter loading ratio (ILR, the ratio of the PV array capacity to the inverter capacity, which we vary from 1.4 to 2.6) and the battery-inverter ratio (BIR, the ratio of the battery power capacity to the inverter capacity, which we vary from 0.25 to 1.0). Based on each configuration's total value, we estimate the breakeven costs needed to justify each incremental increase in ILR (holding BIR constant) or BIR (holding ILR constant). We find that, in a future with low-cost renewable energy technologies, PV-plus-battery system ILRs can be economically increased to around 2.0-2.4 at a BIR of 1.0, depending on solar resource. Our results indicate that a likely evolution of PV-plus-battery system design will be increasingly greater battery power capacity to mitigate the declining PV capacity value, which will, in turn, enable increasingly higher ILRs to further increase energy value. The extent to which PV-plus-systems will be deployed with increasingly higher ILRs depends primarily on whether PV cost declines outpace declining value and increasing curtailment over time.

14 SOLAR ENERGY↗
DOE OSTI2024

Stability of a Ni/NiF 2 Reference Electrode with a Metallic Membrane for Use in Molten Fluoride Salts

In this study, an experimental high-temperature fluoride salt reference electrode (RE) developed by HiFunda LLC was tested in molten FLiNaK at 550 °C. The high-temperature reference electrode (HTRE), based on the Ni/NiF 2 redox couple, was tested over a period of 13 d for short-term stability, long-term stability, and electrochemical analysis capabilities. The HTRE was tested using open circuit potentiometry (OCP), cyclic voltammetry (CV), square wave voltammetry (SWV), and electrochemical impedance spectroscopy (EIS). The HTRE reference potential was measured against changes in salt composition by increasing FeF 2 concentrations in the melt across six additions from 0 to 0.1 mol% FeF 2 . The long-term stability of the electrode was then tested over ten days at a constant composition of 0.1 mol% FeF 2 . OCP, SWV, and CV were used to calculate an average potential drift between 7–10 mV per day. Using CV and SWV, the number of electrons transferred for iron reduction and the diffusion coefficient of Fe 2+ were measured.

Electrochemistry↗
DOE OSTI2026

Comparative Evaluation of Spectral Methods for Robust Reactor Noise Estimation

Reactor noise analysis provides a noninvasive means to determine neutron kinetic parameters from stochastic fluctuations in detector signals. However, standard cross-power spectral density (CPSD) analyses can be sensitive to numerical processing choices, which may introduce processing-dependent systematic shifts in estimates of the prompt neutron decay constant (α) and limit reproducibility. This study uses a hybrid multitaper–Welch spectral estimator to analyze subcritical noise measurements from a fast-spectrum critical assembly. The decay constant α was extracted using three frequency-domain methods: the CPSD, the magnitude-squared coherence (MSC), and the generalized magnitude-squared coherence (GMSC). These coherence-based estimators normalize detector auto-spectral structure and are expected to reduce the sensitivity of fitted α values to processing parameters. A Sobol global sensitivity analysis identified which numerical inputs most strongly influence the fitted values of α. All estimators produced a linear dependence of α on inverse count rate, with delayed-critical extrapolations near 1.7 × 10 4 s −1 , in agreement within 8% of MCNP6.3 KOPTS benchmark calculations. Sensitivity results show that while the CPSD depends on both time-bin width and taper selection, the MSC and GMSC are dominated by time-bin width alone, indicating reduced parameter coupling and greater robustness to processing variability. These findings demonstrate the feasibility and practical value of coherence-based spectral estimators for extracting α from reactor noise and support their broader application to multi-detector and irregular datasets in subcritical system characterization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

A conceptual model for how to design for building envelope characteristics. Impact of thermal comfort intervals and thermal mass on commercial buildings in U.S. climates

The paper presents a simplified conceptual model for energy demand calculations based on building envelope characteristics, thermal mass and local climate. It is based on a network model and lumped analysis of the dynamic process. Characteristic parameters for the buildings are suggested; Driving temperature (DT), Driving temperature difference, (DTD), External Load Temperature (ELT), and Thermal Load Resistance (TLR). The Building Envelope Performance ( BEP 0 ), based on a controlled constant indoor temperature is introduced. Solution techniques using stable explicit forward differences based on analytical solutions are derived. The conceptual model has been used for mapping the Driving temperature difference and introduced two performance factors and . The first factor represents the effect of thermal comfort interval and thermal mass on the energy demand. The latter represents the ratio between cooling and heating energy demand. These three parameters and factors have been visualized on U.S. maps and enable a possibility to communicate the demand of energy, and cooling and the coupling to building characteristics, in a concise way.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Ineffectiveness of formamidine in suppressing ultralow thermal conductivity in cubic hybrid perovskite FAPbI 3

Understanding lattice dynamics and thermal transport mechanisms in cubic hybrid organic–inorganic perovskites remain challenging due to strong anharmonicity and phase transitions. Here, we investigate the thermal transport behavior in benchmark cubic hybrid perovskite FAPbI 3 by coupling first principles-based anharmonic lattice dynamics with a linearized Wigner transport equation. Using the Temperature-Dependent Effective Potential (TDEP) method, we stabilize the negative soft modes, primarily dominated by organic FA + cations. Our calculations predict an ultra-low thermal conductivity of ~$0.63\,{\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}$ at 300 K, following a temperature dependence of T −0.740 . Contrary to common assumptions, we find that the [PbI 3 ] 1- units, rather than FA + cations, dominate thermal resistance. Furthermore, we demonstrate that anharmonic force constants are highly temperature-sensitive, relying on 0-K force constants significantly underestimates thermal conductivity. Our study not only elucidates the microscopic mechanisms governing thermal transport in FAPbI 3 but also provides a robust framework for modeling heat conduction in hybrid organic-inorganic compounds.

Zheng, Jiongzhi [Dartmouth College, Hanover, NH (U↗
DOE OSTI2022

Combining translational and rotational seismic motions to invert local-scale seismic data for time-variable moment tensors: do rotational motions help for high-frequency seismic data produced by underground explosions?

SUMMARY We present an analysis of combining translational and rotational seismic data in an inversion for the time-variable source time functions corresponding to the components of the seismic moment tensor. We conduct a series of numerical experiments where the data are simulated by a combination of an underground explosion and a co-located double couple shear source and recorded on surface-mounted seismometers within 1–2 km of the source. The experiments are designed to mimic explosion seismology experiments, and thus the data are in the 1–10 Hz frequency range and contain very few surface waves. We use a Monte Carlo method to propagate Earth model uncertainty into the estimates of seismic source parameters. In our experiments, we find that the uncertainty of the estimated seismic source parameters increases when we add rotational seismic motions to the inversion when using a constant number of data channels. In this case, the increased degree of uncertainty in the final results is most likely due to the near-surface Earth model uncertainty that we introduce in our simulations. However, for a fixed number of seismic stations, adding rotational seismic motions to the inversion acts to decrease the uncertainty of the estimated seismic source parameters, most likely due to the increase in the number of data channels used in the inversion.

Poppeliers, Christian (ORCID:0000000159526849)↗
DOE OSTI2023

Multi-reward reinforcement learning based development of inter-atomic potential models for silica

Abstract Silica is an abundant and technologically attractive material. Due to the structural complexities of silica polymorphs coupled with subtle differences in Si–O bonding characteristics, the development of accurate models to predict the structure, energetics and properties of silica polymorphs remain challenging. Current models for silica range from computationally efficient Buckingham formalisms (BKS, CHIK, Soules) to reactive (ReaxFF) and more recent machine-learned potentials that are flexible but computationally costly. Here, we introduce an improved formalism and parameterization of BKS model via a multireward reinforcement learning (RL) using an experimental training dataset. Our model concurrently captures the structure, energetics, density, equation of state, and elastic constants of quartz (equilibrium) as well as 20 other metastable silica polymorphs. We also assess its ability in capturing amorphous properties and highlight the limitations of the BKS-type functional forms in simultaneously capturing crystal and amorphous properties. We demonstrate ways to improve model flexibility and introduce a flexible formalism, machine-learned ML-BKS, that outperforms existing empirical models and is on-par with the recently developed 50 to 100 times more expensive Gaussian approximation potential (GAP) in capturing the experimental structure and properties of silica polymorphs and amorphous silica.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Entire four-graviton EFT from the duality between color and kinematics

The Bern-Carrasco-Johansson (BCJ) double-copy construction reveals a fundamental structural connection between gauge and gravity theories. At its core, the BCJ double copy is directly due to a duality between the algebraic relations of a color root and those of a kinematic root. We generalize this principle beyond the conventional Lie algebra structure of tree-level Yang-Mills theory. By demanding color-kinematics duality for the complete basis of four-point color structures—including those involving the symmetric 𝑑 𝑎⁢𝑏⁢𝑐 constants—we define the universal double copy. We systematically classify the bases of all such parity-even generalized gauge-theory numerators and, independently, the space of all parity-even four-graviton higher-derivative operators. We demonstrate that our universal double-copy construction precisely spans the entire tower of parity-even four-graviton amplitudes in any dimension, except for the Lovelock 𝑅 3 contribution in 𝐷 > 6 which we can express in terms of a particularly simple universal triple-copy involving gauge theories coupled to scalars. Explicit machine-readable expressions for the complete basis of gauge-theory numerators and fundamental gravitational building blocks are provided in the Supplemental Material. This establishes that all possible four-point gravitational interactions can be factorized into products of gauge-theory building blocks governed by this universal notion of color-kinematics duality.

Carrasco, John Joseph M. [Northwestern Univ., Evan↗
DOE OSTI2021

Chemical Control of Spin‐Orbit Coupling and Charge Transfer in Vacancy‐Ordered Ruthenium(IV) Halide Perovskites

Abstract Vacancy‐ordered double perovskites are attracting significant attention due to their chemical diversity and interesting optoelectronic properties. With a view to understanding both the optical and magnetic properties of these compounds, two series of Ru IV halides are presented; A 2 RuCl 6 and A 2 RuBr 6 , where A is K, NH 4 , Rb or Cs. We show that the optical properties and spin‐orbit coupling (SOC) behavior can be tuned through changing the A cation and the halide. Within a series, the energy of the ligand‐to‐metal charge transfer increases as the unit cell expands with the larger A cation, and the band gaps are higher for the respective chlorides than for the bromides. The magnetic moments of the systems are temperature dependent due to a non‐magnetic ground state with J eff =0 caused by SOC. Ru‐ X covalency, and consequently, the delocalization of metal d ‐electrons, result in systematic trends of the SOC constants due to variations in the A cation and the halide anion.

Vishnoi, Pratap↗
DOE OSTI2024

Circumventing Kinetic Barriers to Metal Hydride Formation with Metal–Ligand Cooperativity

We report the two-electron, one-proton mechanism of cobalt hydride formation for the conversion of [Co III Cp(P Ph 2 N Bn 2 )(CH 3 CN)] 2+ to [HCo III Cp(P Ph 2 NBn 2 )] + . This complex catalytically converts CO 2 to formate under CO 2 reduction conditions, with hydride formation as a key elementary step. Through a combination of electrochemical measurements, digital simulations, theoretical calculations, and additional mechanistic and thermochemical studies, we outline the explicit role of the P Ph 2 N Bn 2 ligand in the proton-coupled electron transfer (PCET) reactivity that leads to hydride formation. We reveal three unique PCET mechanisms, and we show that the amine on the P Ph 2 N Bn 2 ligand serves as a kinetically accessible protonation site en route to the thermodynamically favored cobalt hydride. Cyclic voltammograms recorded with proton sources that span a wide range of pK a values show four distinct regimes where the mechanism changes as a function of acid strength, acid concentration, and timescale between electrochemical steps. Peak shift analysis was used to determine proton transfer rate constants where applicable. Furthermore, this work highlights the astute choices that must be made when designing catalytic systems, including the basicity and kinetic accessibility of protonation sites, acid strength, acid concentration, and timescale between electron transfer steps, to maximize catalyst stability and efficiency.

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

Effective Field Theory for Extreme Mass Ratio Binaries

We derive an effective field theory describing a pair of gravitationally interacting point particles in an expansion in their mass ratio, also known as the self-force (SF) expansion. The 0SF dynamics are trivially obtained to all orders in Newton’s constant by the geodesic motion of the light body in a Schwarzschild background encoding the gravitational field of the heavy body. The corrections at 1SF and higher are generated by perturbations about this configuration—that is, the geodesic deviation of the light body and the fluctuation graviton—but crucially supplemented by an operator describing the recoil of the heavy body as it interacts with the smaller companion. Using this formalism we compute new results at third post-Minkowskian order for the conservative dynamics of a system of gravitationally interacting massive particles coupled to a set of additional scalar and vector fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗