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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modeling of the metal–insulator transition temperature in alio-valently doped VO 2 through symbolic regression

The correlated semiconductor vanadium dioxide (VO 2 ) exhibits an insulator–metal transition (IMT) near room temperature, which is of interest in various device applications. Precise IMT temperature control is crucial to determine the use cases across technologies such as thermochromic windows, actuators for robots or neuronal oscillators. Doping the cation or anion sites can modulate the IMT by several tens of degrees and control hysteresis. However, modeling the effects of control parameters (e.g., doping concentration, type of dopants) is challenging due to complex experimental procedures and limited data, hindering the use of traditional data-driven machine learning approaches. Symbolic regression (SR) can bridge this gap by identifying nonlinear expressions connecting key input parameters to target properties, even with small data sets. In this work, we develop SR models to capture the IMT trends in VO 2 influenced by different dopant parameters. Using experimental data from the literature, our study reveals a dual nature of the IMT temperature with varying tungsten (W) doping concentrations. The symbolic model captures data trends and accounts for experimental variability, providing a complementary approach to first-principles calculations. Our feature-driven analysis across a broader class of dopants informs selectivity and provides qualitative insights into tuning phase transition properties valuable for neuromorphic computing and thermochromic windows.

36 MATERIALS SCIENCE↗
DOE OSTI2026

New physics in multi-lepton tau decays

Dark particles with lepton-flavor-violating couplings to the tau lepton can induce rare neutrinoless $τ$ decays with large final state multiplicities. We study models where transitions of the type $τ^\pm\to \ell^\pm\,ϕ$, with $ϕ$ a light new particle, initiate a chain of decays in the dark sector that terminate with decays into electrons, muons, or pions. These decay cascades appear as rare five or even seven-body $τ$ decays with multiple reconstructable resonances. We survey several representative models: kinetically mixed dark photon, gauged $L_i-L_j$ models, and other more exotic charge assignments such as chiral $U(1)'$ extensions of the Standard Model. The main new ingredient is the possibility of flavor violation at very high scales. In these models, a number of channels that have not yet been searched for experimentally, such as $τ\to 5μ$, $τ\to 3μ\,2e$, $τ\to μ\,4e$, and hadronic channels like $τ\to μ\,4π$, typically dominate over the previously-considered signatures such as $τ\to 3μ$. While some of the models, such as the gauged $L_i-L_j$ ones, also contain more challenging channels with missing energy due to decays to neutrinos, they can still be searched for via fully visible channels.

Ema, Yohei [Florida U.]↗
DOE OSTI2024

Modeling Framework for the Assessment of a Sustainable Hydrogen Production and Supply Chain Network in California

The cost-effective and sustainable deployment of hydrogen supply and demand networks, especially in large economic regions like California, can be challenging considering the spatial-temporal availability and variability of the different actors across the network such as production processes, distribution modes, and end-users. In this presentation, we will provide an overview and demonstration of a modeling framework used to assess the environmental, economic, and human health impacts of plausible hydrogen production and supply chain networks in California. Scenarios focus on green hydrogen production pathways using water electrolysis and biomass gasification. End-use applications included in the model are transit, medium and heavy-duty trucking, port authorities, and power and aviation companies that currently consume natural gas, diesel, and aviation fuel for their day-to-day operation. Representative locations for hydrogen production and end-use are based on recent projections of the hydrogen economy in California. All mass and energy flows, as well as estimated emissions, are based on H2A process model designs and projections of technology performance, literature review, and LBNL process, economic and life cycle modeling, and not on company data for the sake of this presentation. Human health impacts are included following methodologies developed for the University of California Irvine HyDeal project. Life cycle phases associated with hydrogen production include feedstock preparation (water and biomass), energy production and consumption (renewable, grid, and combination of renewable and grid electricity), maintenance (chemical utilization in electrolysis and natural gas combustion in gasification), carbon sequestration, hydrogen storage (compression and liquefaction), and distribution (truck and pipeline). We apply the framework utilizing California specific emission factors, financial data, and human health damages and explore the impact of network characteristics on results. Example variations include: the inclusion of policy incentives or not, different representations of the electricity grid and source, electrolysis versus gasification versus combinations of both for production, liquefaction versus compression based on producer capacity cutoffs, transportation truck versus pipeline based on existing infrastructure, and ultimate end use. Comparison of these different scenarios can help inform future projects by demonstrating the trade-offs among environmental, economic, and human health impacts. This model, automated in R, is a starting platform upon which new analysis, modeling capabilities, locations, and emission factors can be rapidly tested and integrated.

Zaki, Mohammed Tamim↗
DOE OSTI2026

The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies

Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-hexafluoro-2-propanimine were measured over 294–736 K using the laser flash photolysis/atomic resonance fluorescence technique. The results are summarized as 3.0 × 10 –11 exp(−14.5 kJ mol –1 /RT) cm 3 molecule –1 s –1 with a confidence interval of ±13%. These are the first temperature-dependent kinetic experiments on an imine of the form R 2 C═NH and thereby provide the only validation of transition-state modeling for such systems. Several pathways are feasible; comparison of theory and experiment suggests the dominant channel is addition of H atoms to the nitrogen atom. On this basis, the observations are rationalized quantitatively. Computations also yield the thermochemistry of (CF 3 ) 2 CNH, with Δ f H 298 = −1232 kJ mol –1 .

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

Modeling-Based Design and Optimization of a Gradient Composite Transition Joint

An innovative additively manufactured gradient composite transition joint (AM-GCTJ) has been designed to join dissimilar metals, to address the pressing issue of premature failure observed in conventional dissimilar metal welds (DMWs) when subjected to increased cyclic operating conditions of fossil fuel power plants. The transition design, guided by computational modeling, developed a gradient composite material distribution, facilitating a smooth transition in material volume fraction and physical properties between different alloys. This innovative design seeks to alleviate structural challenges arising from distinct material properties, including high thermal stress and potential cracking issues resulting from the thermal expansion mismatch typically observed in conventional DMWs. In this study, we investigated the creep properties of transition joints comprising Grade 91 steel and 304 stainless steel through a combination of simulations and creep testing experiments. The implementation of a gradient composite design in the plate transition joint resulted in a significant enhancement of creep resistance when compared to the baseline conventional DMW. For instance, the creep rupture life of the transition joint was improved by > 400% in a wide range of temperature and stress testing conditions. Meanwhile, the failure location shifted to the base material of Grade 91 steel. Such enhancement can be primarily attributed to the strong mechanical constraint facilitated by the gradient composite design, which effectively reduced the stresses on the less creep-resistant alloy in the transition zone. Beyond examining plate joints, it is crucial to assess the deformation response of tubular transition joints under pressure loading and transient temperature conditions to substantiate and demonstrate the effectiveness of the design. The simulation results affirm that the tubular transition joint demonstrates superior resistance compared to its counterpart DMW when subjected to multiaxial stresses in tubular structures. In addition, optimization of the transition joint’s geometry dimensions has been conducted to diminish the accumulated deformation and enhance the service life. Lastly, the scalability and potential of the innovative transition joints for large-diameter pipe applications are addressed.

Zhang, Wei↗
DOE OSTI2025

Band-Selective Spin-Charge Separation across the Charge Density Wave Transition in Quasi-1D NbSe 3

Non-Fermi liquid (non-FL) phase is a pivotal enigma in understanding intriguing quantum phases in strongly correlated systems, such as high-temperature superconductivity. Tomonaga-Luttinger liquid (TLL) theory, designed for one-dimensional (1D) systems, serves as one of the microscopic frameworks that elucidates non-FL behavior. Despite its theoretical concreteness, comprehensive experimental verification has remained incomplete. In particular, addressing the persistence of the TLL nature within ordered phases, such as charge density wave (CDW), has posed a significant challenge. We report the observation of TLL characteristics across the CDW transitions in a quasi-1D material NbSe 3 using angle-resolved photoemission spectroscopy. Spin-charge separation, a disentanglement of spin and charge degrees of freedom of electrons, is clearly observed within the band, accompanied by the suppression of spectral weight following a power-law behavior with anticipated temperature scaling. Surprisingly, the spin-charge separation persists even below the CDW transition temperatures, indicating the validity of the TLL nature in the CDW phase. In conclusion, our findings offer a unique opportunity to explore the interplay between the TLL and ordered phases, which could be connected to the interplay between non-FL and ordered phases in strongly correlated systems.

1-dimensional systems↗
DOE OSTI2024

Establishing criteria for the transition from kinetic to fluid modeling in hollow cathode analysis

Hollow cathodes for plasma switch applications are investigated via 2D3V particle-in-cell simulations of the channel and plume region. The kinetic nature of the plasma within the channel is dependent on the thermalization rate of electrons, emitted from the insert. When Coulomb collisions occur at a much greater rate than ionization or excitation collisions, the electron energy distribution function rapidly relaxes to a Maxwellian and the plasma within the channel can be described accurately via a fluid model. In contrast, if inelastic processes are much faster than Coulomb collisions, then the electron energy distribution function in the channel exhibits a notable high-energy tail, and a kinetic treatment is required. This criterion is applied to hollow cathodes from the literature, revealing that a fluid approach is suitable for most electric propulsion applications, whereas a kinetic treatment can be more critical to accurate modeling of plasma switches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Directional, joule per steradian THz pulses from multi-joule laser irradiation of wires

We report on THz pulses with energy flux exceeding 2.5 J/sr and high directionality, generated from picosecond, joule laser irradiation of microwires. The impact of wire diameter, length, and laser irradiation orientation is explored with the irradiation of 160 μm diameter, 750 μm, sharpened wires at the dull base found to produce the highest energy and shortest wavelength THz pulses among the targets tested. A traveling wave antenna combined with coherent transition radiation model is developed to explain the emission pattern, pulse energy, and spectrum seen.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Universality in the Near-Side Energy-Energy Correlator

We investigate the energy-energy correlator (EEC) of hadrons produced on the same side in e + e − annihilation or in leading jets in p p collisions. We observe a remarkable universality of the correlator. Using a nonperturbative transverse momentum dependent (TMD) fragmentation function to model the transition from the “free-hadron” region to the perturbative collinear region, we are able to describe the near-side shapes and peaks over a wide range of energy for both the e + e − annihilation and the p p jet substructure measurements in terms of just two parameters. We present further predictions for the ratio of the projected three-point energy correlator to the EEC. The excellent agreement between our calculations and the experimental data may provide new insights into the role of nonperturbative physics for EECs, and suggests the possibility of exploring nonperturbative TMDs using theoretical tools developed for the energy correlators. Published by the American Physical Society 2025

Liu, Xiaohui (ORCID:0000000277011205)↗
DOE OSTI2024

Geothermal Power Systems Analysis: Outcome of Industry Stakeholders Workshop: Preprint

Geothermal cost and performance evaluation implemented via technoeconomic assessment (TEA) modeling is critical for the Department of Energy (DOE) and other geothermal industry stakeholders in assessing the current state of geothermal technologies and to identify existing hurdles to commercially viable geothermal development. The Geothermal Electricity Technology Evaluation Model (GETEM) is a major TEA tool used in estimating the economic feasibility and levelized cost of energy (LCOE) of conventional hydrothermal systems and enhanced geothermal systems (EGS). Since 2021, GETEM has been transitioning from an intricate spreadsheet model to a user-friendly tool within the System Advisor Model (SAM) developed by the National Renewable Energy Laboratory (NREL). Apart from enabling an expanded visibility of the geothermal model among other renewable resources, having GETEM in SAM has the advantage of simulation automation, better usability, updates tracking, active user inputs/feedback, and extended financial modeling. GETEM is used in developing supply curves for the Annual Technology Baseline (ATB). The ATB data are inputs to the Renewable Energy Potential (reV) and the Regional Energy Deployment System (ReEDS) models. The geothermal module in NREL’s reV model assesses the geothermal energy potential in the conterminous United States by defining the geospatial intersection of geothermal resources with existing grid infrastructure within the constraint of land use characteristics. The ReEDS model is a capacity expansion model used for simulating the long-term build-out and operation of the US generation and transmission system based on current energy costs and policies. To ensure enhanced representation of current industry trends in our model transitions and development, we organized a two-day virtual workshop to elicit geothermal industry stakeholder input and recommendations on our current approaches and assumptions on technoeconomic, resource assessment, and deployment scenarios modeling of geothermal technologies. Participants included developers, operators, investors, regulatory agencies, system modelers, national laboratory researchers, consultants, and other stakeholders. In this workshop, we gained stakeholder insights on current geothermal plant performance (i.e., capacity factors), updated drilling costs and learning curves, and next generation technologies such as closed loop and superhot rock geothermal. Other outcomes from this workshop and its impact on future geothermal development feasibility, resource availability, and capacity expansion studies are compiled and discussed.

Annual Technology Baseline↗
DOE OSTI2025

Geothermal Power Systems Analysis: Outcome of Industry Stakeholders Workshop

Geothermal cost and performance evaluation implemented via techno-economic assessment (TEA) modeling is critical for the U.S. Department of Energy (DOE) and other geothermal industry stakeholders in assessing the current state of geothermal technologies and to identify existing hurdles to commercially viable geothermal development. The Geothermal Electricity Technology Evaluation Model (GETEM) is a major TEA tool used in estimating the economic feasibility and levelized cost of energy (LCOE) of conventional hydrothermal systems and enhanced geothermal systems (EGS). Since 2021, GETEM has been transitioning from an intricate spreadsheet model to a user-friendly tool within the System Advisor Model (SAM) developed by the National Renewable Energy Laboratory (NREL). Apart from enabling an expanded visibility of the geothermal model among other renewable resources, having GETEM in SAM has the advantage of simulation automation, better usability, updates tracking, active user inputs/feedback, and extended financial modeling. GETEM is used in developing supply curves for NREL's Annual Technology Baseline (ATB), which provides inputs to the Renewable Energy Potential (reV) and the Regional Energy Deployment System (ReEDS) models. The geothermal module in NREL's reV model assesses the geothermal energy potential in the conterminous United States by defining the geospatial intersection of geothermal resources with existing grid infrastructure within the constraint of land use characteristics. The ReEDS model is a capacity expansion model used for simulating the long-term build-out and operation of the U.S. generation and transmission system based on current energy costs and policies. To ensure enhanced representation of current industry trends in our model transitions and development, we organized a two-day virtual workshop to elicit geothermal industry stakeholder input and recommendations on our current approaches and assumptions on techno-economic, resource assessment, and deployment scenarios modeling of geothermal technologies. Participants included developers, operators, investors, regulatory agencies, system modelers, national laboratory researchers, consultants, and other stakeholders. In this workshop, we gained stakeholder insights on current geothermal plant performance (i.e., capacity factors), updated drilling costs and learning curves, and next-generation technologies such as closed-loop and superhot rock geothermal. Other outcomes from this workshop and its impact on future geothermal development feasibility, resource availability, and capacity expansion studies are compiled and discussed.

annual technology baseline↗
DOE OSTI2024

Paradigm for approaching the forbidden phase transition in the one-dimensional Ising model at fixed finite temperature: Single chain in a magnetic field

In a previous paper, the forbidden spontaneous phase transition in the one-dimensional Ising model was found to be approachable arbitrarily closely in decorated ladders by ultra-narrow phase crossover (UNPC) at a given finite temperature T 0 with the crossover width 2δT reduced exponentially, which resemble a genuine first-order transition with large latent heat. Here, I reveal that the forbidden phase transition can be approached at fixed T 0 as well in decorated single-chain Ising models in the presence of a magnetic field, in which T 0 is determined by the interactions involving only the decorated parts and the magnetic field, while 2δT is independently, exponentially reduced (δT = 0 means a genuine transition) by restoring the ferromagnetic interaction between the ordinary spins on the chain backbone-which was neglected in the previous studies of pseudo-transition-thus manifesting that this asymptoticity to the forbidden transition is essentially the buildup of coherence in preformed crossover of local states. Furthermore, I show that the UNPC can be realized even in the absence of the conventional geometric frustration because the magnetic field itself can induce previously unnoticed hidden spin frustration. In conclusion, these findings make the doors wide open to the engineering and utilization of UNPC as a new paradigm for exploring exotic phenomena and 1D device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nitrate Reduction Modeling under Acidic Conditions with Late Transition Metals

The electrochemical reduction of nitrate (NO 3 R) to ammonia is a bold yet conceivable way of producing ammonia using renewable electricity. However, serious challenges remain in finding optimal electrocatalysts for the process. An atomistic understanding of the surface energetics behind the NO 3 R is needed in order to design an efficient catalyst. Herein, we combine energetics from density functional theory and microkinetic modeling to demonstrate how surface descriptors can help simplify the search for efficient NO 3 R electrocatalysts. We illustrate the strong correlations between transition-state energetics and O* binding energies for adsorbed nitrate and nitrite on transition metals. For intermediates from NO* and beyond, we compare the benefits of using either the N* or H* binding energies to predict reduction onset potentials. These insights enable us to develop a simple microkinetic model that elucidates the surface coverages of intermediates and the product selectivity of NO 3 R across a range of potentials and transition metals. As a result, we show that the model adequately corroborates with quasi-steady-state rates observed experimentally.

ammonia↗
DOE OSTI2024

Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d -Block

First-principles electronic structure simulations are an invaluable tool for understanding chemical bonding and reactions. While machine-learning models such as interatomic potentials significantly accelerate the exploration of potential energy surfaces, electronic structure information is generally lost. Particularly in the field of heterogeneous catalysis, simulated electron band structures provide fundamental insights into catalytic reactivity. This ab initio knowledge is preserved in semiempirical methods such as density functional tight binding (DFTB), which extend the accessible computational length and time scales beyond first-principles approaches. In this paper here we present Shell-Optimized Atomic Confinement (SOAC) DFTB electronic-part-only parametrizations for bulk and surface band structures of all d-block transition metals that enable efficient predictions of electronic descriptors for large structures or high-throughput studies on complex systems outside the computational reach of density functional theory.

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

Electromagnetic and two-photon transition form factors of the pseudoscalar mesons: An algebraic model computation

We compute electromagnetic and two-photon transition form factors of ground-state pseudoscalar mesons: π , K , η c , η b . To this end, we employ an algebraic model based upon the coupled formalism of Schwinger-Dyson and Bethe-Salpeter equations. Within this approach, the dressed quark propagator and the relevant Bethe-Salpeter amplitude encode the internal structure of the corresponding meson. Electromagnetic properties of the meson are probed via the quark-photon interaction. The algebraic model employed by us unifies the treatment of all ground-state pseudoscalar mesons. Its parameters are carefully fitted performing a global analysis of existing experimental data including the knowledge of the charge radii of the mesons studied. We then compute and predict electromagnetic and two-photon transition form factors for a wide range of probing photon momentum-squared which is of direct relevance to the experimental observations carried out thus far or planned at different hadron physics facilities such as the Thomas Jefferson National Accelerator Facility (JLab) and the forthcoming Electron-Ion Collider. We also present comparisons with other theoretical models and approaches and lattice quantum chromodynamics. Published by the American Physical Society 2024

Higuera-Angulo, I. M. (ORCID:0000000256008875)↗
DOE OSTI2024

Dark radiation isocurvature from cosmological phase transitions

Abstract Cosmological first order phase transitions are typically associated with physics beyond the Standard Model, and thus of great theoretical and observational interest. Models of phase transitions where the energy is mostly converted to dark radiation can be constrained through limits on the dark radiation energy density (parameterized by ΔN eff ). However, the current constraint (ΔN eff < 0.3) assumes the perturbations are adiabatic. We point out that a broad class of non-thermal first order phase transitions that start during inflation but do not complete until after reheating leave a distinct imprint in the scalar field from bubble nucleation. Dark radiation inherits the perturbation from the scalar field when the phase transition completes, leading to large-scale isocurvature that would be observable in the CMB. We perform a detailed calculation of the isocurvature power spectrum and derive constraints on ΔN eff based on CMB+BAO data. For a reheating temperature ofT rh and a nucleation temperatureT * , the constraint is approximately ΔN eff ≲ 10 -5 (T * /T rh ) -4 , which can be much stronger than the adiabatic result. We also point out that since perturbations of dark radiation have a non-Gaussian origin, searches for non-Gaussianity in the CMB could place a stringent bound on ΔN eff as well.

Astronomy & Astrophysics↗
DOE OSTI2024

Semiclassical theory of bipolaronic superconductivity in a bond-modulated electron-phonon model

We analyze the transition temperature T c of bipolaronic superconductivity in a bond Su-Schrieffer-Heeger (bond-SSH) model—also known as a bond Peierls model—where the electron hoppings are modulated by bond phonons. Using a semiclassical instanton approximation justifiable in the adiabatic limit of slow phonons, we find that the bipolaron mass is only weakly enhanced, in contrast to the typical large mass enhancement found in standard (Holstein) electron-phonon models. Specifically, in the strong coupling limit, the bipolarons can freely slide within a degenerate manifold rather than become self-trapped. A gas of these bipolarons can undergo a superfluid transition at a critical temperature for which we obtain an upper bound. We find that this bound is exponentially larger than that in the Holstein model. In conclusion, our study provides an analytical understanding of the mechanism behind the high-T c bipolaronic superconductivity numerically observed in [Phys. Rev. X 13, 011010 (2023)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Convergence study of wakefield simulations with GdfidL and ECHO3D

The interaction of charged particle beams with vacuum chamber components gives rise to electromagnetic wakefields, whose frequency-domain representation is known as beam coupling impedance. Geometric impedance arising from discontinuities and transitions in the vacuum chamber is the focus of this study. Minimizing this impedance is essential to mitigate adverse collective effects in modern storage rings operating with high-intensity particle beams. Accurate and reliable impedance simulations is a key factor of the vacuum chamber design. This paper presents the results of a convergence study of two widely used electromagnetic solvers, GdfidL and ECHO3D, applied to key vacuum-chamber components of the National Synchrotron Light Source II (NSLS-II) storage ring. Detailed comparisons are performed for several geometries, including flange absorbers, RF bellows, button-type beam position monitors, and an in-vacuum undulator (IVU). The results show notable differences in convergence and computational efficiency between the two codes. While GdfidL provides highly resolved results and serves as a common benchmark tool, ECHO3D yields consistent results with coarser meshes, significantly reducing simulation time and memory demands. Simulations with a full-geometry IVU model demonstrate that simplified taper-transition models can miss important impedance contributions. In conclusion, these findings provide practical guidelines for efficient and accurate impedance modeling to optimize design of vacuum chamber components for accelerators.

36 MATERIALS SCIENCE↗