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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 307 records · Page 17

Experimental Demonstration and System Analysis for Plasmonic Force Propulsion

This project developed a higher-fidelity model of a recently envisioned small spacecraft propulsion system for precision pointing and proximity control. Plasmonic force propulsion harnesses solar light focused onto plasmon reactive subwavelength nanostructures to accelerate and expel nanoparticle propellant via strong optical forces. The goal of the project was to show that plasmonic space propulsion can provide the level of proximity and attitude control envisioned for future NASA nano/picosatellite missions, a level that is better than state-of-the-art approaches. We achieved this goal by showing that plasmonic force thrusters are feasible for a range of advanced mission concepts requiring swarm formations in a deep space environment. We performed three case studies that evaluated the performance of the plasmonic force propulsion thruster in a deep space, microsatellite swarm formation. These case studies assumed the propulsion system could generate thrust at the level predicted from our Phase 1 study (1.6 μN). Through these cases we were able to analyze the concept within a mission specific context through detailed orbital dynamics calculations. Results indicate that, with the Phase 1 estimated thrust level, the approach is promising for providing attitude control to swarm formation spacecraft. Further, we achieved goals related to technology development. Specifically, we experimentally demonstrated nanoparticle acceleration due to plasmonic forces with asymmetric nanostructures excited by focused laser light. Additionally, we investigated the thrust sensitivity and nanoparticle propellant injection dependencies upon thermal effects. As a result of our study, plasmonic force propulsion is at an early TRL 3. Active research and design has been conducted analytically and in the laboratory. Furthermore, practical applications such as the three case studies have been identified for the scientific basic principles that were observed. Future efforts related to fundamental understanding of these techniques should focus on 1) developing a standalone array of asymmetric nanostructures that can effectively interact with a stream or reservoir of particles or 2) experimentally evaluate a dielectrophoretic injector for nanoparticle propellant. The main limitation discovered about plasmonic propulsion regards performance estimates significantly below the Phase 1 estimations. Specifically, original assumptions in the Phase 1 project (notably, a linear array of asymmetric nanostructures) is not a viable approach to achieving significant acceleration, high exhaust velocity, of nanoparticles. More specifically, we assumed in Phase 1 that nanoparticles would be accelerated in series by a long linear array of asymmetric nanostructures. That is, the acceleration of the nanoparticle would build and increase with the kick received by each subsequent nanostructure. This is fundamentally flawed. The potential profile of a single nanostructure is such that it prohibits this phenomenon. The potential energy associated with the plasmon-generated dielectrophoretic force is a potential well, which is good for trapping nanoparticles, but cannot provide significant acceleration of particles to expel them out and away from the nanostructure. Further, a nanoparticle expelled from the first nanostructure would need to overcome the potential barrier for entry into the next nanostructure accelerating stage. Fundamentally, this effect means that a linear array of nanostructures is not a viable accelerating structure. Correspondingly then, acceleration can, or should, only be provided by one nanostructure, and the net acceleration and thrust force of a single nanostructure is small (~cm/s exhaust velocities, sub-nN level thrust vs. the 100’s m/s, μN originally envisioned). While our experiments demonstrated acceleration and manipulation of a nanoparticle using laser light in aqueous environment, the achievable energy and momentum addition to the nanoparticle from a single nanostructure stage is too low for useful propulsion. In terms of thrust prediction, the estimated thrust of 1.6 μN in Phase 1 is reduced to a few nN of thrust with this new insight and understanding of the concept. This thrust level is too small to achieve attitude control of swarms as originally envisioned.

Plasmonic Force↗

Criticality Consideration for Geologic Disposal of DOE-Owned Spent Nuclear Fuels - 20255

Decisions must be made relative to packaging spent nuclear fuel (SNF) for storage, transportation, and eventual disposal. This paper evaluates potential criticality-related loading and packaging considerations for Department of Energy (DOE)-owned SNF that could be impacted favorably or unfavorably by disposal uncertainties and proposes approaches to minimize such impacts. Using Al-Based SNF as an example and drawing on analyses performed in support of the Yucca Mountain Repository License Application (LA), this paper explores the role of natural barriers, engineered barriers, and waste form characteristics relative to reducing the potential for postclosure criticality. Several parameters important to postclosure criticality are considered in order to determine which are useful discriminators to support packaging decisions. Using these parameters, a qualitative assessment is performed relative to three options for managing DOE-owned SNFs. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Reversible and Selective CO 2 to HCO 2 − Electrocatalysis near the Thermodynamic Potential

Abstract Reversible catalysis is a hallmark of energy‐efficient chemical transformations, but can only be achieved if the changes in free energy of intermediate steps are minimized and the catalytic cycle is devoid of high transition‐state barriers. Using these criteria, we demonstrate reversible CO 2 /HCO 2 − conversion catalyzed by [Pt(depe) 2 ] 2+ (depe=1,2‐ bis (diethylphosphino)ethane). Direct measurement of the free energies associated with each catalytic step correctly predicts a slight bias towards CO 2 reduction. We demonstrate how the experimentally measured free energy of each step directly contributes to the <50 mV overpotential. We also find that for CO 2 reduction, H 2 evolution is negligible and the Faradaic efficiency for HCO 2 − production is nearly quantitative. A free‐energy analysis reveals H 2 evolution is endergonic, providing a thermodynamic basis for highly selective CO 2 reduction.

Cunningham, Drew W.↗

Neoclassical transport in strong gradient regions of large aspect ratio tokamaks

We present a new neoclassical transport model for large aspect ratio tokamaks where the gradient scale lengths are of the size of the ion poloidal gyroradius. Previous work on neoclassical transport across transport barriers assumed large density and potential gradients but a small temperature gradient, or neglected the gradient of the mean parallel flow. Using large aspect ratio and low collisionality expansions, we relax these restrictive assumptions. We define a new set of variables based on conserved quantities, which simplifies the drift kinetic equation whilst keeping strong gradients, and derive equations describing the transport of particles, parallel momentum and energy by ions in the banana regime. The poloidally varying parts of density and electric potential are included. Studying contributions from both passing and trapped particles, we show that the resulting transport is dominated by trapped particles. We find that a non-zero neoclassical particle flux requires parallel momentum input which could be provided through interaction with turbulence or impurities. We derive upper and lower bounds for the energy flux across a transport barrier in both temperature and density and present example profiles and fluxes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Histidine methyltransferase SETD3 methylates structurally diverse histidine mimics in actin

Actin histidine N τ -methylation by histidine methyltransferase SETD3 plays an important role in human biology and diseases. Here, we report integrated synthetic, biocatalytic, biostructural, and computational analyses on human SETD3-catalyzed methylation of actin peptides possessing histidine and its structurally and chemically diverse mimics. Our enzyme assays supported by biostructural analyses demonstrate that SETD3 has a broader substrate scope beyond histidine, including N-nucleophiles on the aromatic and aliphatic side chains. Quantum mechanical/molecular mechanical molecular dynamics and free-energy simulations provide insight into binding geometries and the free energy barrier for the enzymatic methyl transfer to histidine mimics, further supporting experimental data that histidine is the superior SETD3 substrate over its analogs. This work demonstrates that human SETD3 has a potential to catalyze efficient methylation of several histidine mimics, overall providing mechanistic, biocatalytic, and functional insight into actin histidine methylation by SETD3.

59 BASIC BIOLOGICAL SCIENCES↗

Tests of the DFT Ladder for the Fulminic Acid Challenge

Properties of the historically pivotal fulminic acid (HCNO) molecule have been computed with a panoply of 473 density functionals of all varieties, providing a snapshot of the performance of contemporary density functional theory (DFT) for a challenging chemical system. Exhaustive tabulations and statistical analyses have been carried out for geometric parameters, vibrational frequencies, barriers to linearity, and the HCN–O dissociation energy. As the DFT ladder is climbed, confusion rather than consensus ensues regarding the details of the distinctive, extremely flat H–C–N bending potential of fulminic acid and whether the equilibrium structure is linear or bent. While high-ranking DFT functionals produce the smallest errors for the HCN + O( 3 P) → HCNO reaction energy, lower rungs emerge as the best performers for many of the bond distances and harmonic vibrational frequencies. This research shows that the current DFT zoo of approximations does not constitute a transparent ladder of increasingly accurate methods that consistently converges on definitive predictions for various properties of HCNO. Additional analyses are performed on the side effects of popular dispersion corrections on the covalently bonded properties and thermochemistry of HCNO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Current legal and institutional issues in the commercialization of phosphoric acid fuel cells

Legal and institutional factors affecting the development and commercial diffusion of phosphoric acid fuel cells are assessed. Issues for future research and action are suggested. Perceived barriers and potential opportunities for fuel cells in central and dispersed utility operations and on-site applications are reviewed, as well as the general concept of commercialization as applied to emerging energy technologies.

Nimmons, J. T.↗

Agrivoltaics: Unlocking the Potential of Dual Land Use

This tutorial will delve into the practical and technical considerations for agrivoltaic systems, including crop selection, agricultural practices, and solar energy optimization. Leveraging insights from successful case studies, we'll address challenges such as policy barriers and regulatory gaps while exploring opportunities and incentives for implementation. With a focus on PV expertise, attendees will gain actionable knowledge on designing and evaluating dual-use systems that balance energy generation with agricultural productivity.

14 SOLAR ENERGY↗

A Circular Economy for Lithium-Ion Batteries Used in Mobile and Stationary Energy Storage: Drivers, Barriers, Enablers, and Policy Considerations

The demand for large-format lithium-ion batteries (LIB) is expected to continue in the U.S. to meet renewable energy and decarbonization goals. Total installed large-scale stationary battery energy storage is expected to increase almost 10-fold from 2021 to 2025 and LIBs account for 97% of the expected market share. Similarly, LIBs deployed in electric vehicles is expected to increase, with passenger electric vehicles alone expected to reach 16 million units on U.S. roads by 2030 and 46 million by 2025. The expected demand for LIBs brings supply chain concerns and a growing need for a circular economy for LIB materials. Domestic reuse and recycling is one potential circular economy solution for LIB. This presentation identifies drivers, barriers, and enablers to a circular economy for LIBs, as well as, the current U.S. law and regulatory landscape for the reuse and recycling of LIB materials, and how certain policy frameworks impact reuse and end-of-life management decisions for LIB materials.

barriers↗

Imaging the Phase Evolution of the Li-N-H Hydrogen Storage System

Complex metal hydrides provide high-density hydrogen storage, which is essential for vehicular applications. However, the utility of these materials has been limited by thermodynamic and kinetic barriers present during the dehydrogenation and rehydrogenation processes as new phases form inside parent phases. Better understanding of the mixed-phase mesostructures and their interfaces may assist in improving cyclability. In this work, the evolution of the phases during hydrogenation of lithium nitride and dehydrogenation of lithium amide with lithium hydride are probed with scanning-transmission X-ray microscopy at the nitrogen K edge. With this technique, intriguing core-shell structures were observed in particles of both partially hydrogenated Li 3 N and partially dehydrogenated LiNH 2 + 2 LiH. The potential contributions of both internal hydrogen mobility and interfacial energies on the generation of these structures are discussed.

08 HYDROGEN↗

Insights into the Hydrogen Evolution Reaction on 2D Transition-Metal Dichalcogenides

Understanding hydrogen evolution reaction (HER) behaviors over two-dimensional transition-metal dichalcogenides (2D-TMDs) is critical for the development of nonprecious HER electrocatalysts with better activity. Here, in this work, by combining density functional theory calculations with microkinetic modeling, we thoroughly investigated the HER mechanism on 2D-TMDs. We find an important dependence of simulated cell size on the calculated hydrogen adsorption energy and the activation barrier for MoS 2 . Distinct from previous “H migration” mechanisms proposed for the Heyrovsky reaction, the rate-determining step for MoS 2 , we propose that the Mo site only serves as the stabilized transition state rather than H adsorption. In comparison to transition-metal electrocatalysts, we find that the activation barrier of the Heyrovsky reaction on 2D-TMDs scales with the hydrogen adsorption energy exactly as for transition metals except that all activation energies are displaced upward by ca. 0.4 eV. This higher Heyrovsky activation barrier is responsible for the substantially lower activity of 2D-TMDs. We further show that this higher activation barrier stems from the more positively charged adsorbed hydrogen on the chalcogenides interacting repulsively with the incoming proton. Based on these insights, we discuss potential strategies for the design of nonprecious HER catalysts with activity comparable to Pt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nonadiabatic Electronic Energy Transfer in Chemical Oxygen-Iodine Laser: Powered by Derivative Coupling or Spin-Orbit Coupling?

Derivative couplings near a conical intersection and spin-orbit couplings between different spin states are known to facilitate nonadiabatic transitions in molecular systems. In this report, we investigate a prototypical electronic energy transfer process, I( 2 P 3/2 )+O 2 (a 1 Δ g )→I( 2 P 1/2 )+ O 2 (X 3 Σ g - ), which is of great importance for the chemical oxygen-iodine laser. To understand the nonadiabatic dynamics, this multistate process is investigated in full dimensionality with quantum wave packets using diabatic potential energy surfaces coupled by both derivative and spin-orbit couplings, all determined from first principles. A near quantitative agreement with structural, energetic, and kinetic measurements is achieved. Detailed analyses suggest that the nonadiabatic dynamics is largely controlled by derivative coupling near conical intersections, which leads to a small effective barrier and hence a slightly positive temperature dependence of the rate coefficient. The new findings should extend our understanding of energy transfer, provide a quantitative basis for numerical simulations of the chemical oxygen-iodine laser, and have important implications in other electronic energy transfer processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reversible and Selective CO 2 to HCO 2 - Electrocatalysis near the Thermodynamic Potential

Reversible catalysis is an emblem of energy-efficient chemical transformations, but can only be achieved if the changes in free energy of intermediate steps are minimized and the catalytic cycle is devoid of high transition-state barriers. Using these criteria, we show reversible CO 2 /HCO 2 - conversion catalyzed by [Pt(depe) 2 ] 2+ (depe=1,2- bis (diethylphosphino)ethane). Direct measurement of the free energies associated with each catalytic step correctly predicts a slight bias towards CO 2 reduction. We demonstrate how the experimentally measured free energy of each step directly contributes to the <50mV overpotential. We also find that for CO 2 reduction, H 2 evolution is negligible and the Faradaic efficiency for HCO 2 - production is nearly quantitative. A free-energy analysis reveals H 2 evolution is endergonic, providing a thermodynamic basis for highly selective CO 2 reduction.

10 SYNTHETIC FUELS↗

Commercial Building Sensors and Controls Systems: Barriers and Drivers: Preprint

Building sensors and controls systems, including building automation systems, comprise the sensor-based devices installed in buildings as well as the control and automation of those devices. Optimized sensors and controls systems could lead to 29% annual energy savings in commercial buildings and are integral to the growth of grid-interactive efficient buildings. Only 13% of small commercial buildings, however, have installed sensors and controls systems, largely because of cost barriers. To accelerate adoption, this work seeks to increase the transparency of system costs and identify specific barriers and drivers. To gather industry insights, the team reached out to building owners, vendors, and contractors and conducted 21 interviews with the goal of collecting cost data and market characteristics regarding building sensors and controls. We collected the cost data in the form of invoices and used it to develop a percentage-based cost category breakdown. The interview data were analyzed using grounded theory to identify overarching concepts such as barriers, drivers, and future directions. From this analysis, we found the primary barriers to be complex and confusing systems, lack of user skills, and financial concerns, and the primary drivers to be operational benefits, insight into operations, and remote access to data. The future directions analysis highlighted the potential technological solutions to address gaps and barriers, as well as predicted drivers to increase adoption. This greater understanding of the costs, barriers, and drivers associated with commercial building sensors and controls systems lays the groundwork for increasing system adoption, reducing energy consumption, and transforming the market.

building automation system↗

A machine learning method of modern urban building energy modeling: A case study of Chicago

Urban-scale building energy modeling is vital for urban planning. However, it can be challenging to assimilate reliable non-geometry building data for urban-scale modeling without extensive investment. Here, this study introduces a novel approach to developing modern urban-scale building energy stock data using geographic information systems and machine learning algorithms without necessarily requiring pre-supplied non-geometric metadata. The proposed framework integrates building footprint and height data to estimate gross floor areas, and matches each building to a pool of candidate records from ComStock or ResStock—filtered to the same county and ranked by geometric similarity—demonstrate a proof-of-concept case study in Chicago for predicting energy use intensity (EUI) using scalable datasets. The model achieved a mean bias error (MBE) of 0.08 kWh/m² and root mean square error (RMSE) of 14.84 kWh/m² under full metadata input for EUI prediction. With only location inputs, the model captured 69.2 % of EUI within predicted ranges. These results demonstrate the model’s potential to support early-stage urban planning, identify candidates for energy-efficient retrofits. By removing the dependency on detailed pre-surveys or extensive building metadata, the approach overcomes a key barrier in traditional urban-scale building energy modeling, illustrating a pathway toward broader and more cost-effective application, though further multi-city validation and improved treatment of pre-1925 buildings are needed.

Energy Use Intensity↗

Sequential Bond Dissociation Energies of Th + (CO) x , x = 3–6: Guided Ion Beam Collision-Induced Dissociation and Quantum Computational Studies

Collision-induced dissociation (CID) of [Th,xC,xO] + , x = 3–6, with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). Products are formed exclusively by the loss of CO ligands. Analyses of the kinetic energy-dependent CID product cross sections yield bond dissociation energies (BDEs) of (CO) x–1 Th + –CO at 0 K as 1.09 ± 0.05, 0.82 ± 0.07, 0.63 ± 0.05, and 0.70 ± 0.05 eV, respectively. Different structures of [Th,xC,xO] + were explored using various electronic structure methods, and BDEs for CO ligand loss from precursor [Th,xC,xO] + complexes were computed. Both experimental and theoretical results corroborate that the structures of [Th,xC,xO] + , x = 3–6, formed experimentally are homoleptic thorium cation carbonyl complexes, Th + (CO) x . The nonmonotonic trend in experimental BDEs is reproduced theoretically, although ambiguities in the spin states of the x = 4–6 complexes (doublet or quartet) remain. BDEs calculated at the coupled cluster with single, double, and perturbative triple excitations (CCSD(T))/cc-pVXZ//B3LYP/cc-PVXZ (X = T and Q) level and a complete basis set (CBS) extrapolation agree reasonably well with the experimental values for all complexes. Thorium oxide ketenylidene carbonyl cations, OTh + CCO(CO) y , y = 1–4, were calculated to be the most stable structures of [Th,xC,xO] + , x = 3–6, respectively; however, these are not observed in our experiment. Potential energy profiles (PEPs) having either quartet or doublet spin calculated at the B3LYP/cc-pVQZ level suggest that the failure to observe OTh + CCO(CO) y , y = 1–4, is the result of a barrier corresponding to the C–C bond formation, making the formation of OTh + CCO(CO) y inaccessible kinetically under the present experimental conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Voltage-Dependent First-Principles Barriers to Li Transport within Li-Ion Battery Solid Electrolyte Interphases

Charging a Li-ion battery requires Li-ion transport between the cathode and the anode. This Li-ion transport is dependent on (among other factors) the electrostatic environment that the ion encounters within the solid electrolyte interphase (SEI), which separates the anode from the surrounding electrolyte. A previous first-principles work has illuminated the reaction barriers through likely atomistic SEI environments but has had difficulty accurately reflecting the larger electrostatic potential landscape that an ion encounters moving through the SEI. In this work, we apply the recently developed quantum continuum approximation (QCA) technique to provide an equilibrium electronic potentiostat for first-principles interface calculations. Using QCA, we calculate the potential barrier for Li-ion transport through LiF, Li 2 O, and Li 2 CO 3 SEIs along with LiF–LiF and LiF–Li 2 O grain boundaries, all paired with Li metal anodes. Here, we demonstrate that the SEI potential barrier is dependent on the electrochemical potentials of the anode in each system. Finally, we use these techniques to estimate the change in the diffusion barrier for a Li ion moving in a LiF SEI as a function of the anode potential. We find that properly accounting for interface and electronic voltage effects significantly lowers reaction barriers compared with previous literature results.

25 ENERGY STORAGE↗