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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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DOE OSTI2025

Maximizing Free Energy Gain

Maximizing the amount of work harvested from an environment is important for a wide variety of biological and technological processes, from energy-harvesting processes such as photosynthesis to energy storage systems such as fuels and batteries. Here, we consider the maximization of free energy—and by extension, the maximum extractable work—that can be gained by a classical or quantum system that undergoes driving by its environment. We consider how the free energy gain depends on the initial state of the system while also accounting for the cost of preparing the system. We provide simple necessary and sufficient conditions for increasing the gain of free energy by varying the initial state. We also derive simple formulae that relate the free energy gained using the optimal initial state rather than another suboptimal initial state. Finally, we demonstrate that the problem of finding the optimal initial state may have two distinct regimes, one easy and one difficult, depending on the temperatures used for preparation and work extraction. We illustrate our results on a simple model of an information engine.

Physics↗

DOE OSTI2020

Surface Charge and Electrostatic Spin Crossover Effects in CoN 4 Electrocatalysts

Carbon materials doped with nitrogen and 3d transition metals have attracted a great deal of interest for catalyzing electrochemical reactions such as water splitting, oxygen reduction, and carbon dioxide reduction. Here, we employed density functional theory to study Co–N-doped carbon as electrocatalysts for the oxygen reduction and oxygen evolution reactions. Specifically, we investigated the interplay among adsorption energies, the spin state of the CoN 4 active center, and the applied potential. We found that adsorption energies strongly depend on both the applied potential and the spin state of the Co center. Furthermore, spin state transitions induced by the applied potential also play an important role in determining the adsorption energies. Here, this effect originates from a different potential of zero charge and capacitance of each spin state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Second-order nonlinear optical and linear ultraviolet-visible absorption properties of the type-II multiferroic candidates RbFe( A O 4 ) 2 ( A = Mo, Se, S)

Motivated by the search for type-II multiferroics, in this work, we present a comprehensive optical study of a complex oxide family of type-II multiferroic candidates: RbFe(MoO 4 ) 2 , RbFe(SeO 4 ) 2 , and RbFe(SO 4 ) 2 .We employ rotationalanisotropy second harmonic generation spectroscopy (RA SHG), a technique sensitive to point symmetries, to address discrepancies in literature-assigned point/space groups and to identify the correct crystal structures. At room temperature we find that our RA SHG patterns rotate away from the crystal axes in RbFe(AO 4 ) 2 ( A = Se, S), which identifies the lack of mirror symmetry and in-plane two-fold rotational symmetry. Also, the SHG efficiency of RbFe(SeO 4 ) 2 is two orders of magnitude stronger than RbFe(AO 4 )2 ( A = Mo, S), which suggests broken inversion symmetry. Additionally, we present temperature-dependent linear optical characterizations near the band edge of this family of materials using ultraviolet-visible absorption spectroscopy. Included is experimental evidence of the band gap energy and band gap transition type for this family. Subband gap absorption is also presented, which reveals prominent optical transitions, some with an unusual central energy temperature dependence. Furthermore, we find that by substituting the A site in RbFe(AO 4 ) 2 ( A = Mo, Se, S), the aforementioned transitions are spectrally tunable. Finally, we discuss the potential origin and impact of these tunable transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Analysis Program Annual Progress Report (FY2020)

During fiscal year 2020 (FY 2020), the U.S. Department of Energy Vehicle Technologies Office (VTO) funded analysis projects supportive of VTO’s goals to pursue early stage research in vehicle and mobility system technologies to reduce petroleum dependence, increase energy reliability and security, improve transportation affordability, and promote economic growth. VTO analysis projects result in a foundation of data, analytical models, and applied analyses that provide insights into critical transportation energy problems and assist in research investment prioritization and portfolio planning. This document presents a brief overview of VTO analysis efforts and progress for projects funded in FY 2020. Each of the progress reports includes project objectives, approach, and highlights of the technical results that were accomplished during the fiscal year.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Window Retrofits: Ultralight Window Insulating Panels

This technical report includes the results of a 2-year field evaluation of ultralight window insulating panels at a U.S. General Services Administration Building, Eau Clair Federal Courthouse. The panels produced 2% - 7% building energy savings depending on the baseline window configuration and climate zone.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Analysis Program 2021 Annual Progress Report

During fiscal year 2021 (FY 2021), the U.S. Department of Energy Vehicle Technologies Office (VTO) funded analysis projects supportive of VTO’s goals to pursue early-stage research in vehicle and mobility system technologies to reduce petroleum dependence, increase energy reliability and security, improve transportation affordability, and promote economic growth. VTO analysis projects result in a foundation of data, analytical models, and applied analyses that provide insights into critical transportation energy problems and assist in research investment prioritization and portfolio planning. This document presents a brief overview of VTO analysis efforts and progress for projects funded in FY 2021. Each of the progress reports includes project objectives, approach, and highlights of the technical results that were accomplished during the fiscal year (FY).

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Versatile system for ion energy measurements generated by pulsed laser ionization: Insights into electron-ion dynamics

Ion energy distributions generated by pulsed laser interactions with materials are essential for applications ranging from materials science to oncology. Ion energy characterization is particularly important for an emerging mass spectrometry technique called virtual-slit cycloidal mass spectrometry (VS-CMS). The ion energy distribution influences the design and performance of VS-CMS instruments, as well as the efficacy of laser-driven ionization methods in various fields. Several established techniques, including the retarding potential method, time-of-flight (TOF) analysis, and electrostatic energy analyzers, have been employed to measure ion energy distributions. The wide range of ion energies reported highlights the strong dependence of ion energy on laser parameters, target materials, and experimental conditions, as well as the necessity of making independent measurements of the ion energy distribution for specific laser systems and materials. This paper presents the design and characterization of a simple TOF-based apparatus for measuring ion energy distributions from pulsed laser ionization without external fields. This approach minimizes perturbation of electron-ion dynamics and enables simultaneous energy measurements at multiple spatial positions. Here, the apparatus was tested using a nanosecond pulsed Nd:YAG laser operating at 1064 nm, 532 nm, and 266 nm on solid copper sheets at various laser fluences. Simultaneous measurements at different distances provide new insights into ion-electron interactions post-ionization and demonstrate the influence of laser wavelength and fluence on ion energy distributions.

Ion energy↗

DOE OSTI2022

Reshaped Weyl fermionic dispersions driven by Coulomb interactions in MoTe 2

In this work, we report the direct evidence of impacts of the Coulomb interaction in a prototypical Weyl semimetal, MoTe 2 , that alter its bare bands in a wide range of energy and momentum. Our quasiparticle interference patterns measured using scanning tunneling microscopy are shown to match the joint density of states of quasiparticle energy bands including momentum-dependent self-energy corrections, while electronic energy bands based on the other simpler local approximations of the Coulomb interaction fail to explain neither the correct number of quasiparticle pockets nor the shape of their dispersions observed in our spectrum. With this, we predict a transition between type-I and type-II Weyl fermions with doping and resolve its disparate quantum oscillation experiments, thus highlighting the critical roles of Coulomb interactions in layered Weyl semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Towards Lattice QCD Calculations of Pion Production

Neutrino oscillation experiments require accurate reconstructions of neutrino energies, which depend in part on a theoretical understanding of the axial N→Δ transition form factors. A lattice QCD study of this transition will require construction of all hadronic states with energies up to mΔ, which at the physical point includes Nπ and Nππ. Building interpolating operators from sparse grids at the source and sink is a versatile method that allows construction of a wide range of diagram topologies and has successfully been used in other multi-hadron calculations. We will discuss application of this method to nucleon-pion systems and present preliminary results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Recent Advancements and Prospects of Chemical Heat Pumps for Temperature Amplification for Nuclear Process Heat Applications

The energy economy is continually evolving, particularly in terms of primary energy sources, their conversions to useful forms such as electricity and heat, and their utilization in different sectors, in response to socio-political factors. Because nuclear energy source is a clean and non-carbon-emitting energy source, it is crucial to consider its role in the evolution of the energy economy. Integrated Energy Systems (IES) are collaboratively controlled systems that can dynamically apportion thermal and/or electrical energy to promote the production of various energy products and have the potential to reduce greenhouse gas (GHG) emissions, improve energy efficiency, improve electrical grid dependability, and enhance energy economics. To realize the benefits of IES with the current reactor fleets, selection and development of a complimentary temperature upgrading technology are necessary for providing process heat and improving economics.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Nucleon-Pion Spectroscopy from Sparsened Correlators

Neutrino oscillation experiments require accurate reconstructions of neutrino energies, which depend in part on a theoretical understanding of the axial $N\rightarrow\Delta$ transition form factors. A lattice QCD study of this transition will require construction of all hadronic states with energies up to $m_\Delta$, which at the physical point includes $N\pi$ and $N\pi\pi$. Building interpolating operators from sparse grids at the source and sink is a versatile method that allows construction of a wide range of diagram topologies and has successfully been used in other multi-hadron calculations. We will discuss application of this method to nucleon-pion systems and present preliminary results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Public perceptions of wave energy development on the west coast of North America: Risks, benefits, and coastal attachment

While solar and wind energy continue to grow as significant sources of renewable energy, a global energy transition away from fossil fuels will require an expanding portfolio of generating resources. Marine renewable energy has the potential to contribute greatly in the coming decades, as the more predictable nature of wave energy can support the resiliency of the power grid and complement solar and inland wind generation. Yet, the broad deployment of marine energy technologies like wave energy will depend on public support, making it critical to identify the relevant factors associated with public attitudes and risk/benefit perceptions. This paper draws on social representations theory to specifically examine perceptions of wave energy on the west coast of North America, a site chosen because of the high suitability for wave energy generation and the fact that one of only three wave energy test sites in the world is under development off the coast of Oregon. Using an online survey in June 2020, we recruited a sample of 2000 respondents from California, Oregon, Washington, and British Columbia. We found a majority of respondents held positive attitudes to wave energy, but respondents also had low familiarity – with a quarter of respondents lacking sufficient information to form an opinion. We used logistic regression to identify factors correlated with wave energy attitudes, finding that respondents who were more supportive of wind and solar energy, more optimistic about new technology, and reported more familiarity with wave energy were significantly more likely to have a positive impression of wave energy. Respondents with higher levels of place attachment to coastal areas were more split, as they perceived higher benefits of wave energy – but also higher risks. Our results indicate broad appeal of wave energy on the west coast, but we caution policymakers and developers to not take initial siting processes for granted. As experience has shown for offshore wind, broad appeal does not guarantee a smooth siting process in a local context. Furthermore, the role of place attachment to coastal areas must be taken seriously or risk alienating local communities.

16 TIDAL AND WAVE POWER↗

DOE OSTI2024

Influence of Ordered Mesoporous Oxides in Plasma-Assisted Ammonia Synthesis

Widespread implementation of dielectric barrier discharge (DBD)-assisted NH 3 synthesis, a nascent technology operating under sustainable, ambient conditions, is hindered by low energy yields due to, in part, poor fundamental understanding. Porous oxides used to support metal nanoparticle catalysts have shown significant energy yield contributions for DBD-assisted NH 3 synthesis even without metal. Using an AC-powered, coaxial, single-stage reactor at 16 kV with equimolar (N 2 /H 2 ) feed, we measured NH 3 synthesis rates in the presence of different nonordered oxides, ordered SiO 2 structures (SBA-15 and MCM-41), and ordered Al-incorporated analogues (γ-Al 2 O 3 -coated with varying Al-loadings and Al-substitution, respectively: Al 2 O 3 -SBA-15 and Al-MCM-41). We systematically quantified NH 3 energy yield dependence on pore structures and material identities (i.e., ordered pores and Al incorporation) known to facilitate higher DBD-assisted NH 3 synthesis rates. SBA-15 displayed a higher steady-state energy yield than MCM-41, indicating that framework type is a crucial factor, with both ordered porous systems outperforming fumed SiO 2 . 10 wt % Al maximized in situ NH 3 uptake among the various Al loadings, exhibiting a higher steady-state energy yield and similar power to SBA-15. However, Al-MCM-41 had a similar steady-state energy yield and lower power than MCM-41, likely due to the extended γ-Al 2 O 3 surface that has a dielectric constant higher than that of SiO 2 . Both Al-incorporated analogues benefit from surface acid sites that can adsorb NH 3 in situ, resulting in higher overall NH 3 energy yields than that of their parent ordered SiO 2 . Al 2 O 3 -SBA-15 shielded more NH 3 than Al-MCM-41, likely due to a higher acid site density than the acid site identity. Furthermore, Al incorporation via γ-Al 2 O 3 coating more successfully improves the NH 3 energy yield; together with the high-performing ordered framework, these analogues are potential metal catalyst supports with promising energy yields for DBD-assisted synthesis of NH 3 and other chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Polyethylene in Dead-End Silica Nanopores: Forces and Mobility from Non-Equilibrium Statistical Mechanics and Exchange Spectroscopy Nuclear Magnetic Resonance

Billions of tons of plastic have been produced, and only a small fraction of this has been recycled. Tennakoon et al. [Nature Catalysis 3, 893 (2020)] developed a catalyst that repeatedly cleaves C 10 –C 30 hydrocarbons from the end of a polyethylene chain. The reaction occurs at a Pt nanoparticle at the base of a cylindrical silica mesopore with a diameter of 2 nm and a length of 110 nm. Portions of the polymer situated inside the pore can be differentiated from those outside using 13 C nuclear magnetic resonance (NMR), allowing the dynamics and extent of polymer threading to be monitored using two-dimensional (2D) exchange spectroscopy NMR. Here we construct a Fokker–Planck equation for the polymer dynamics by assuming a reptation diffusivity and a graduated adsorption free energy that depends linearly on the depth of polymer penetration in the pore. The solutions allow us to predict the intensities of the 2D NMR resonances as a function of time. We use the solutions to extract a polymer diffusivity at each temperature and estimate the per-segment desorption free energy, enthalpy, and entropy. Random and systematic errors are examined to test key assumptions in the theory and interpretation of the experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Membrane hydrophobicity determines the activation free energy of passive lipid transport

The collective behavior of lipids with diverse chemical and physical features determines a membrane's thermodynamic properties. Yet, the influence of lipid physicochemical properties on lipid dynamics, in particular interbilayer transport, remains underexplored. Here, we systematically investigate how the activation free energy of passive lipid transport depends on lipid chemistry and membrane phase. Through all-atom molecular dynamics simulations of 11 chemically distinct glycerophospholipids, we determine how lipid acyl chain length, unsaturation, and headgroup influence the free energy barriers for two elementary steps of lipid transport: lipid desorption, which is rate limiting, and lipid insertion into a membrane. Consistent with previous experimental measurements, we find that lipids with longer, saturated acyl chains have increased activation free energies compared to lipids with shorter, unsaturated chains. Lipids with different headgroups exhibit a range of activation free energies; however, no clear trend based solely on chemical structure can be identified, mirroring difficulties in the interpretation of previous experimental results. Compared to liquid-crystalline phase membranes, gel phase membranes exhibit substantially increased free energy barriers. Overall, we find that the activation free energy depends on a lipid's local hydrophobic environment in a membrane and that the free energy barrier for lipid insertion depends on a membrane's interfacial hydrophobicity. Both of these properties can be altered through changes in lipid acyl chain length, lipid headgroup, and membrane phase. Thus, the rate of lipid transport can be tuned through subtle changes in local membrane composition and order, suggesting an unappreciated role for nanoscale membrane domains in regulating cellular lipid dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Sparse expansions of multicomponent oxide configuration energy using coherency and redundancy

We report that compressed sensing has become a widely accepted paradigm to construct high dimensional cluster expansion models used for statistical mechanical studies of atomic configuration in complex multicomponent crystalline materials. However, strict sampling requirements necessary to obtain minimal coherence measurements for compressed sensing to guarantee accurate estimation of model parameters are difficult and in some cases impossible to satisfy due to the inability of physical systems to access certain configurations. Nevertheless, the dependence of energy on atomic configuration can still be adequately learned without these strict requirements by using compressed sensing by way of coherent measurements using redundant function sets known as frames. We develop a particular frame constructed from the union of all occupancy-based cluster expansion basis sets. We illustrate how using this highly redundant frame yields sparse expansions of the configuration energy of complex oxide materials that are competitive and often surpass the prediction accuracy and sparsity of models obtained from standard cluster expansions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Kohn anomalies and phonon anharmonicity in iridium

Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, in this study, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the 𝐾 point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.

DFT↗

DOE OSTI2021

Observations and Simulations of Dropout Events and Flux Decays in October 2013: Comparing MEO Equatorial With LEO Polar Orbit

We compare ESA PROBA-V observations of electron flux at LEO with those from the NASA Van Allen Probes mostly at MEO for October 2013. Dropouts are visible at all energy during four storms from both satellites. Equatorially trapped electron fluxes are higher than at LEO by 10 2 (<1 MeV) to 10 5 (>2.5 MeV). We observe a quite isotropic structure of the outer belt during quiet times, contrary to the inner belt, and pitch angle dependence of high energy injection. We find a very good overlap of the outer belt at MEO and LEO at ~0.5 MeV. We use test-particle simulations of the energetic electrons trapped in the terrestrial magnetic field to study the outer radiation belt electron flux changes during geomagnetic storms. We show that the Dst (Disturbance storm time) effect during the main phase of a geomagnetic storm results in a betatron mechanism causing outward radial drift and a deceleration of the electrons. This outward drift motion is energy independent, pitch angle-dependent, and represents a significant distance (~1 L-shell at L = 5 for moderate storms). At fixed L-shell, this causes a decay of the LEO precipitating flux (adiabatic outward motion), followed by a return to the normal state (adiabatic inward motion) during main and recovery phases. Dst effect, associated with magnetopause shadowing and radial diffusion can explain the main characteristics of outer radiation belt electron dropouts in October 2013. We also use Fokker-Planck simulations with event-driven diffusion coefficients at high temporal resolution, to distinguish instantaneous loss from the gradual scattering that depopulates the slot region and the outer belt after storms. Simulations reproduce the slot formation and the gradual loss in the outer belt. The typical energy dependence of these losses leads to the absence of scattering for relativistic and ultra-relativistic electrons in the outer belt, oppositely to dropouts.

79 ASTRONOMY AND ASTROPHYSICS↗