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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stimulus-Responsive Modulation of Solvation Environments in Solid Catalysts

Liquid environments play a crucial role in the biological processes occurring in living organisms as well as in many human-made processes involving electrochemistry, photo-, and thermocatalysis. In the majority of these systems, aqueous phases are ubiquitous due to water’s natural abundance. Water molecules, however, can exert large changes in the chemical environment of catalytically active sites, altering the reaction rates, selectivity, and catalyst stability. These solvation effects induced by water molecules near catalytic sites can drastically change the energy landscape and unlock unique reaction pathways with far more favorable kinetics. In nature, living organisms couple these complex interactions with detection, communication, and actuation mechanisms to induce self-regulatory behavior, ensuring stability of the system and thus long-term durability. Extrapolating this behavior to heterogeneous catalysis is desirable because the resulting “smart materials” can potentially unlock new chemical conversion processes with higher atom efficiency, rates, and stability. The combination of polymer chemistry and heterogeneous catalysis has introduced versatile approaches for creating materials that can respond to cues in the reaction medium that alter the accessibility, intrinsic activity, and selectivity of the catalyst. To achieve this, one could combine stimulus-responsive polymers, which undergo a large volumetric phase transition in response to an external stimulus, with a solid catalyst. This chemo-mechanical response has been employed to create a variety of nanoreactor vessels with stimulus-responsive character that turn on- and off- depending on the reaction conditions. In this Account, we focus on the impact of these polymer coatings on the solvation environment around the active site and the implications of these effects on the reaction energy landscape, molecular arrangement of the solvent, electric fields at the catalyst–liquid interface, binding energy, and mobility of surface reaction intermediates. These seemingly subtle changes in solvent molecules induced by the presence of polymers can have a tremendous impact on the development of bioinspired heterogeneous catalysts, reliable chemical clocks, micro/nanoreactors, and robots. The large library of polymer chemistries offers a plethora of combinations of stimulus-responsive mechanisms (e.g., temperature, pH, light, magnetic field, solvent composition), providing the possibility of creating homeostatic catalysts à la carte.

catalysts↗
DOE OSTI2024

When Photoelectrons Meet Gas Molecules: Determining the Role of Inelastic Scattering in Ambient Pressure X-ray Photoelectron Spectroscopy

Inelastic photoelectron scattering (IPES) by gas molecules, a critical phenomenon observed in ambient pressure X-ray photoelectron spectroscopy (APXPS), complicates spectral interpretation due to kinetic energy loss in the primary spectrum and the appearance of additional features at higher binding energies. In this study, we systematically investigate IPES in various gas environments using APXPS, providing detailed insights into interactions between photoelectrons emitted from solid surfaces and surrounding gas molecules. Corelevel XPS spectra of Au, Ag, Zn, and Cu metals were recorded over a wide kinetic energy range in the presence of CO 2 , N 2 , Ar, and H 2 gases, demonstrating the universal nature of IPES across different systems. Additionally, we analyzed spectra of scattering effects induced by gas-phase interactions without metal solids. In two reported CO 2 -reduction systems (p-GaN/ Au/Cu and p-Si/TaO x /Cu), we elucidated that IPES is independent of the composition, structure, or size of the solid materials. Using metal foil platforms, we further developed an analytical model to extract electron excitation cross sections of gas molecules. These findings enhance our understanding of IPES mechanisms and enable the predictions of IPES structures in other solid–gas systems, providing a valuable reference for future APXPS studies and improving the accuracy of spectral analysis in gas-rich catalytic interfaces.

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

Bayes goes fast: Uncertainty quantification for a covariant energy density functional emulated by the reduced basis method

A covariant energy density functional is calibrated using a principled Bayesian statistical framework informed by experimental binding energies and charge radii of several magic and semi-magic nuclei. The Bayesian sampling required for the calibration is enabled by the emulation of the high-fidelity model through the implementation of a reduced basis method (RBM)—a set of dimensionality reduction techniques that can speed up demanding calculations involving partial differential equations by several orders of magnitude. The RBM emulator we build—using only 100 evaluations of the high-fidelity model—is able to accurately reproduce the model calculations in tens of milliseconds on a personal computer, an increase in speed of nearly a factor of 3,300 when compared to the original solver. Besides the analysis of the posterior distribution of parameters, we present model calculations for masses and radii with properly estimated uncertainties. We also analyze the model correlation between the slope of the symmetry energy L and the neutron skin of 48 Ca and 208 Pb. The straightforward implementation and outstanding performance of the RBM makes it an ideal tool for assisting the nuclear theory community in providing reliable estimates with properly quantified uncertainties of physical observables. Such uncertainty quantification tools will become essential given the expected abundance of data from the recently inaugurated and future experimental and observational facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

A theoretical study of Mg(CO2)n(+) and Sr(CO2)n(+) for n = 1 and 2 and Mg2CO2(+)

The structure and binding energies are determined for Mg(CO2)n(+) and Sr(CO2)n(+) for n = 1 and 2. We also consider Mg2(+) and Mg2CO2(+) to compare the binding of CO2 to a single metal ion with the binding to a diatomic ion. The vertical excitation energies are computed for all species. The potential energy curves for the low-lying states of Mg2(+) are reported. The MgCO2(+) results are in good agreement with the experimental results of Duncan and co-workers.

Sodupe, Mariona↗
DOE OSTI2025

Structure and dynamics of open-shell nuclei from spherical coupled-cluster theory

We extend the spherical coupled-cluster ab initio method for open-shell nuclei where two nucleons are removed from a shell subclosure. Following the recent implementation of the two-particle-attached approach [Phys. Rev. C 110, 044306 (2024)], we focus on the two-particle-removed method. Using the equations-of-motion framework, we address both nuclear structure and dipole response functions by coupling coupled-cluster theory with the Lorentz integral transform technique. We perform calculations using chiral interactions, including three-nucleon forces, and estimate many-body uncertainties by comparing different coupled-cluster truncation schemes. Here, we validate our approach by studying ground-state energies, excited states, and electric dipole polarizabilities in the oxygen and calcium isotopic chains. For binding energies and selected low-lying excited states, we achieve an accuracy comparable to that of the established closed-shell coupled-cluster theory and generally agree with experiment. Finally, we underestimate experimental data for electric dipole polarizabilities, particularly in calcium isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Photodetachment Dynamics and Structural Flexibility of Undercoordinated Iridium Halides IrCl n − (n = 3−5): An Experimental and Theoretical Investigation

Three undercoordinated iridium chloride anions, IrCl n − (n = 3–5), and their neutral counterparts were investigated by cryogenic anion photoelectron spectroscopy and theoretical calculations. Photodetachment of IrCl n − leads to the formation of the corresponding neutral complex, i.e., a triplet ground state for n = 3, a quartet for n = 4, and close-lying singlet and triplet for n = 5. The vertical detachment energies are determined to be 3.89, 4.98, and 5.14 eV for n = 3, 4, and 5, respectively, revealing superhalogen anion properties with increasing electron detachment energies as chloride ligands added. The IrCl 3 − spectrum features an extremely broad, lowest electron binding energy band, attributed to resonant autodetachment with prominent non-Franck–Condon profiles. In IrCl 5 − , detachment prompts a d-orbital rearrangement that drives a structural transformation from a twisted square-based pyramidal to a trigonal–bipyramidal geometry in the singlet state. In conclusion, these findings provide insights into the electronic and structural adaptability of iridium halides, advancing our understanding of ligand exchange reactions and dissociative stability in transition metal complexes.

Tang, Peng [East China Normal Univ. (ECNU), Shangh↗
DOE OSTI2025

Characterizing the surface compositions of supported bimetallic PtSn clusters: Effects of cluster-support interactions and surface adsorbates

PtSn bimetallic clusters on TiO2(110) and highly oriented pyrolytic graphite (HOPG) surfaces have been characterized by scanning tunneling microscopy, low energy ion scattering (LEIS), Xray photoelectron spectroscopy, and temperature programmed desorption (TPD); density functional theory (DFT) calculations have also been performed to better understand adsorption of CO and D2 on the PtSn surfaces. On TiO2 at coverages of 2 ML of Pt and 2 ML of Sn, exclusively bimetallic clusters are formed for both orders of deposition because clusters of the first metal completely cover the surface such that all atoms of the second metal are incorporated into the existing clusters. In contrast, on HOPG, the high mobility and weak cluster-support interactions on HOPG result in much larger 2 ML monometallic clusters (~30 Å high) that do not completely cover the surface, and deposition of the second metal produces larger clusters as well as smaller ones. Despite the difference in cluster morphologies for the different orders of deposition and supports, the LEIS experiments demonstrate that in all cases, the PtSn clusters are rich in Sn at the surface, as expected based on the lower surface free energy for Sn compared to Pt. Furthermore, the +0.2 eV shift in the Sn(3d5/2) binding energy observed on all surfaces in the presence of Pt is consistent with PtSn alloy formation. Deposition of 2 ML of Sn on TiO2 produces two-dimensional clusters with oxidation of Sn and reduction of titania at the clustersupport interface, but addition of Pt to the Sn clusters causes Sn to diffuse away from this interface, leaving Sn in the metallic state. TPD experiments on 2 ML Pt/TiO2 with increasing coverages of Sn show that the number of adsorption sites for D2 sharply decreases to nearly zero at 0.5 ML, while CO adsorption decreases to zero only at much higher Sn coverages of 2 ML. DFT studies for Sn modified Pt surfaces and bulk structures demonstrate that for CO adsorption at low Sn coverages (<0.25 ML), the strong Pt-CO interactions induce diffusion of Pt to the cluster surface and the formation of a bulk Pt3Sn alloy, whereas D2 adsorption does not lead to interactions with the Pt surface that are strong enough to induce alloy formation. A single Sn adatom prevents D2 adsorption on four neighboring Pt atoms via site-blocking and the donation of electron density to Pt.

Li, Fangliang↗
DOE OSTI2025

Analysis methodology of coherent oscillations in time- and angle-resolved photoemission spectroscopy

Oscillatory signals from coherently excited phonons are regularly observed in ultrafast pump–probe experiments on condensed matter samples. Electron–phonon coupling implies that coherent phonons also modulate the electronic band structure. These oscillations can be probed with energy and momentum resolution using time- and angle-resolved photoemission spectroscopy (trARPES), which reveals the orbital dependence of the electron–phonon coupling for a specific phonon mode. However, a comprehensive analysis remains challenging when multiple coherent phonon modes couple to multiple electronic bands. Complex spectral line shapes due to strong correlations in quantum materials add to this challenge. In this work, we examine how the frequency domain representation of trARPES data facilitates a quantitative analysis of coherent oscillations of the electronic bands. Here, we investigate the frequency domain representation of the photoemission intensity and the first moment of the energy distribution curves. Both quantities provide complementary information and are able to distinguish oscillations of binding energy, linewidth, and intensity. We analyze a representative trARPES dataset of the transition metal dichalcogenide WTe 2 and construct composite spectra, which intuitively illustrate how much each electronic band is affected by a specific phonon mode. We also show how a linearly chirped probe pulse can generate extrinsic artifacts that are distinct from the intrinsic coherent phonon signal.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Reversible electron spirals by chirped attopulses at zero time delay

A class of linear, spiral phenomena is discovered in the photoelectron momentum distribution when studying photoionization of S -state atoms by a pair of linearly chirped, oppositely circularly polarized attosecond pulses eventually delayed in time by $\tau$. This controllable effect, dubbed. reversible electron spirals because of its energy-dependent sense of rotation, is identified and can be isolated in the absence of time delay for the case of opposite chirp rates. Further, the astrophysical concept of spiral arm pitch angle is borrowed to gain a better insight into the energy dependence of the reversible spiral rotation, to determine the attochirp as well as the binding energy characteristic of an atomic target. Our results indicate potential applications in attochirpmetry and polarimetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

b ¯ b ¯ u d and b ¯ b ¯ u s tetraquarks from lattice QCD using symmetric correlation matrices with both local and scattering interpolating operators

We study the b ¯ b ¯ u d tetraquark with quantum numbers I ( J P ) = 0 ( 1 + ) as well as the b ¯ b ¯ u s tetraquark with quantum numbers J P = 1 + using lattice QCD. We improve on existing work by including both local and scattering interpolating operators on both sides of the correlation functions and use symmetric correlation matrices. This allows not only a reliable determination of the energies of QCD-stable tetraquark ground states, but also of low-lying excited states, which are meson-meson scattering states. The latter is particularly important for future finite-volume scattering analyses. Here, we perform chiral and continuum extrapolations of just the ground-state energies, for which finite-volume effects are expected to be small. Our resulting tetraquark binding energies, − 100 ± 10 − 51 + 36 MeV for b ¯ b ¯ u d and − 30 ± 3 − 31 + 11 MeV for b ¯ b ¯ u s , are consistent with other recent lattice-QCD predictions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
NASA NTRS1978

Analysis of weak interactions and Eotvos experiments

The intermediate-vector-boson model is preferred over the current-current model as a basis for calculating effects due to weak self-energy. Attention is given to a possible violation of the equivalence principle by weak-interaction effects, and it is noted that effects due to weak self-energy are at least an order of magnitude greater than those due to the weak binding energy for typical nuclei. It is assumed that the weak and electromagnetic energies are independent.

Hsu, J. P.↗
NASA NTRS2005

Chirality Characterization of Dispersed Single Wall Carbon Nanotubes

Raman scattering and optical absorption spectroscopy are used for the chirality characterization of HiPco single wall carbon nanotubes (SWNTs) dispersed in aqueous solution with the surfactant sodium dodecylbenzene sulfonate. Radial breathing mode (RBM) Raman peaks for semiconducting and metallic SWNTs are identified by directly comparing the Raman spectra with the Kataura plot. The SWNT diameters are calculated from these resonant peak positions. Next, a list of (n, m) pairs, yielding the SWNT diameters within a few percent of that obtained from each resonant peak position, is established. The interband transition energies for the list of SWNT (n, m) pairs are calculated based on the tight binding energy expression for each list of the (n, m) pairs, and the pairs yielding the closest values to the corresponding experimental optical absorption peaks are selected. The results reveal that (1, 11), (4, 11), and (0, 11) as the most probable chiralities of the semiconducting nanotubes. The results also reveal that (4, 16), (6, 12) and (8, 8) are the most probable chiralities for the metallic nanotubes. Directly relating the Raman scattering data to the optical absorption spectra, the present method is considered the simplest technique currently available. Another advantage of this technique is the use of the E(sup 8)(sub 11) peaks in the optical absorption spectrum in the analysis to enhance the accuracy in the results.

Namkung, Min↗
DOE OSTI2020

Efficient Energy Funneling in Quasi‐2D Perovskites: From Light Emission to Lasing

Abstract Quasi‐2D Ruddlesden–Popper halide perovskites with a large exciton binding energy, self‐assembled quantum wells, and high quantum yield draw attention for optoelectronic device applications. Thin films of these quasi‐2D perovskites consist of a mixture of domains having different dimensionality, allowing energy funneling from lower‐dimensional nanosheets (high‐bandgap domains) to 3D nanocrystals (low‐bandgap domains). High‐quality quasi‐2D perovskite (PEA) 2 (FA) 3 Pb 4 Br 13 films are fabricated by solution engineering. Grazing‐incidence wide‐angle X‐ray scattering measurements are conducted to study the crystal orientation, and transient absorption spectroscopy measurements are conducted to study the charge‐carrier dynamics. These data show that highly oriented 2D crystal films have a faster energy transfer from the high‐bandgap domains to the low‐bandgap domains (<0.5 ps) compared to the randomly oriented films. High‐performance light‐emitting diodes can be realized with these highly oriented 2D films. Finally, amplified spontaneous emission with a low threshold 4.16 µJ cm −2 is achieved and distributed feedback lasers are also demonstrated. These results show that it is important to control the morphology of the quasi‐2D films to achieve efficient energy transfer, which is a critical requirement for light‐emitting devices.

Lei, Lei↗
DOE OSTI2022

Information content of the differences in the charge radii of mirror nuclei

Differences in the charge radii of mirror nuclei have been recently suggested to contain information on the slope of the symmetry energy L. To test this hypothesis, we perform statistical correlation analysis using quantified energy density functionals that are consistent with our previous knowledge on global nuclear observables such as binding energies and charge radii. We conclude that the difference in charge radii between a mirror pair, $ΔR$$^{mir}_{ch}$, is an inferior isovector indicator compared to other observables, such at the neutron skin or electric dipole polarizability α D . In particular, this quantity correlates poorly with both the neutron skin and L. Here, we demonstrate that $ΔR$$^{mir}_{ch}$ is influenced by pairing correlations in the presence of low-lying proton continuum in the proton-rich mirror-partner nucleus. Considering the large theoretical uncertainties on $ΔR$$^{mir}_{ch}$, we conclude that the precise data on mirror charge radii cannot provide a stringent constraint on L.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2002

Magnetohydrodynamic Augmented Propulsion Experiment

A fundamental obstacle to routine space access is the specific energy limitations associated with chemical fuels. In the case of vertical take-off, the high thrust needed for vertical liftoff and acceleration to orbit translates into power levels in the 10 GW range. Furthermore, useful payload mass fractions are possible only if the exhaust particle energy (i.e., exhaust velocity) is much greater than that available with traditional chemical propulsion. The electronic binding energy released by the best chemical reactions (e.g., LOX/LH2 for example, is less than 2 eV per product molecule (approx. 1.8 eV per H2O molecule), which translates into particle velocities less than 5 km/s. Useful payload fractions, however, will require exhaust velocities exceeding 15 km/s (i.e., particle energies greater than 20 eV). As an added challenge, the envisioned hypothetical RLV (reusable launch vehicle) should accomplish these amazing performance feats while providing relatively low acceleration levels to orbit (2-3g maximum). From such fundamental considerations, it is painfully obvious that planned and current RLV solutions based on chemical fuels alone represent only a temporary solution and can only result in minor gains, at best. What is truly needed is a revolutionary approach that will dramatically reduce the amount of fuel and size of the launch vehicle. This implies the need for new compact high-power energy sources as well as advanced accelerator technologies for increasing engine exhaust velocity. Electromagnetic acceleration techniques are of immense interest since they can be used to circumvent the thermal limits associated with conventional propulsion systems. This paper describes the Magnetohydrodynamic Augmented Propulsion Experiment (MAPX) being undertaken at NASA Marshall Space Flight Center (MSFC). In this experiment, a 1-MW arc heater is being used as a feeder for a 1-MW magnetohydrodynamic (MHD) accelerator. The purpose of the experiment is to demonstrate that an MHD accelerator can be an effective augmentation system for increasing engine exhaust velocity. More specifically, the experiment is intended to show that electromagnetic effects are effective at producing flow acceleration whereas electrothermal effects do not cause unacceptable heating of the working fluid. The MHD accelerator was designed as an externally diagonalized segmented Faraday channel, which will be inserted into an existing 2-tesla electromagnet. This allows the external power to be connected through two terminals thereby minimizing the complexity and cost associated with powering each segment independently. The design of the accelerator and other components in the flow path has been completed and fabrication activities are underway. This paper provides a full description of MAPX including performance analysis, design, and test plans, and current status.

Litchford, Ron J.↗
NASA NTRS2009

Molecular Cooling as a Probe of Star Formation: Spitzer Looking Forward to Herschel

We explore here the question of how cloud physics can be more directly probed when one observes the majority of cooling emissions from molecular gas. For this purpose we use results from a recent Spitzer Space Telescope study of the young cluster of embedded objects in NGC1333. For this study we mapped the emission from eight pure H2 rotational lines, from S(0) to S(7). The H2 emission appears to be associated with the warm gas shocked by the multiple outflows present in the region. The H2 lines are found to contribute to 25 - 50% of the total outflow luminosity, and can be used to more directly ascertain the importance of star formation feedback on the natal cloud. From these lines, we determine the outflow mass loss rate and, indirectly, the stellar infall rate, the outflow momentum and the kinetic energy injected into the cloud over the embedded phase. The latter is found to exceed the binding energy of individual cores, suggesting that outflows could be the main mechanism for cores disruption. Given the recent launch of Herschel and the upcoming operational lifetime of SOFIA we discuss how studies of molecular cooling can take a step beyond understanding thermal balance to exploring the origin, receipt, and transfer of energy in atomic and molecular gas in a wide range of physical situations.

Bergin, Edwin A.↗
NASA NTRS2000

Modeling of Ultrasonically Generated Liquid-Liquid Dispersions During Controlled Directional Solidification

There are innumerable two-component systems in which two very different liquid phases co-exist in equilibrium over a range of temperature and composition, e.g., oil and water, salt fluxes and solders, aluminum and lead. Often it is of practical concern to fabricate a solid component consisting of a uniform dispersion of one phase in the other. Unfortunately, uniform microstructural development during solidification of two immiscible liquids is hampered by inherent, often large, density differences between the phases that lead to severe segregation. Uniformity is also compromised by preferential wetting and coalescence phenomena. It is, however, well known that ultrasonic energy can initiate and maintain a fine liquid-liquid dispersion. The work presented here extends that observation by application of ultrasonic energy to promote uniform phase incorporation during controlled directional solidification. To this end experiments with the transparent organic, immiscible, succinonitrile-glycerol system were conducted and the numerous processing parameters associated with this technique were evaluated in view of optimizing dispersion uniformity. In view of the initial experimental results a model that predicts the dispersed liquid droplet size as a function of material properties, sample geometry, and applied energy has been developed. In the mathematical model we consider the ultrasonic field in an experimental ampoule of length L and diameter D induced by a probe having a vibration frequency of f=2OKhz (circular frequency omega = 2 pi f). The amplitude is adjustable from A=65 to 13Omicrons. The probe tip diameter is d, the liquid has a density of p, in which the speed of sound and surface tension are, respectively, c and sigma. The mathematical model and numerical investigation for the experiments [1] is done using the following assumptions: (i) The droplet size is small in comparison to the sound wave length; (ii) The forces between droplets are neglected (relative concentration is small); (iii) The droplet is stable if the kinetic energy, E(sub K), of the liquid motion due to ultrasonic field influence is less then the binding energy, E(sub S), due to the surface tension (it is easy to show that the surface energy of two droplets resulting from one is larger by about a factor of two.); (iv) The stability limit is characterized by E(sub S) to approx. E(sub K).

Grugel, R. N.↗