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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Recent Tropical Cyclone Outer Size Increases in the Western North Atlantic

The outer size of a tropical cyclone (TC) plays a pivotal role in its impact through a modulation of wind duration, rainfall extent and storm surge. While global and basin scale trends in TC size have been examined previously, whether there have been regional changes over time remains unclear. Here, using a suite of observations and reanalyses, we detect an increasing TC outer size over the western North Atlantic during 1979–2022. Over the western subtropical North Atlantic where the largest changes are found, the area-averaged increase in the radius of 17 ms -1 winds is about 7.5% over this period. Analysis of the large-scale environment reveals that the air-sea thermodynamic state has become more favorable for storm intensification, and thereby expansion, over that region. Further, numerical model simulations link changes in the environment with those in storm size, and suggest a combination of natural variability and external forcing in driving them.

Balaguru, Karthik [Pacific Northwest National Labo↗
DOE OSTI2024

Inactive Overhang in Silicon Anodes

Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li + flux during cycling. Over time, the overhang and the anode portions directly opposite to the cathode can exchange Li + , driven by differences in local electrical potential across the electrode, which artificially inflates or decreases the measured cell capacity. Here, we show that lithiation of the overhang is less likely to happen in silicon anodes paired with layered oxide cathodes. The large voltage hysteresis of silicon creates a lower driving force for Li + exchange as lithium ions transit into the overhang, rendering this exchange highly inefficient. For crystalline Si particles, Li + storage at the overhang is prohibitive, because the low potential required for the initial lithiation can act as thermodynamic barrier for this exchange. We use micro-Raman spectroscopy to demonstrate that crystalline Si particles at the overhang are never lithiated even after cell storage at 45 °C for four months. Because the anode overhang can affect the forecasting of cell life, cells using silicon anodes may require different methodologies for life estimation compared to those used for traditional graphite-based Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

High operating temperature heat transfer fluids for solar thermal power generation. Final report

This is the final technical report for the DOE MURI project on developing high-operating temperature heat transfer fluids for solar thermal power generation. This project aimed to evaluate liquid metals as a heat-transport fluid and potential energy storage medium for concentrated solar powered (CSP) systems. The project consisted of five phases, starting with fluid selection and screen and ending with potential CSP integration. The initial fluid selection arrived at heavy liquid metals as candidate fluids such as lead bismuth eutectic (LBE) as the prime liquid-alloy candidate to be studied, given the conditions above. Fifty-seven liquid compositions were initially identified with liquidus temperatures lower than 200°C, composed of elements that provide no driving force to the reduction of Cr 2 O 3 or Al 2 O 3 passivation layers in pipe material which is required for corrosion prevention. LBE was identified as the primary candidate fluid after these compositions were compared against computational thermodynamic modeling to screen all of the selected systems that would be compatible with our design objectives. Twenty-eight of these compositions were also investigated with the rapid characterization methods; the accuracies of the liquidus temperature and the specific heats predicted by the computations were better than 3 percent and 9 percent, respectively. We conducted numerus corrosion tests of various Fe-Cr-Al based steels in LBE and its variants at temperate as high as 800°C. It was found that minor additions to the liquid did not provide sufficient corrosion protection to warrant their use in real applications. Furthermore, we investigated the detailed mechanism of corrosion between heavy liquid metal and the pipe material at these very high temperatures. A liquid metal loop was constructed to operate at these high temperatures. The loop construction and operation lead to valuable lessons learned that will be needed for industrial scale loops. Furthermore, we learned that electromagnetic pumps at these extreme temperatures will have to be reengineered and redesigned to be used for CSP applications.

14 SOLAR ENERGY↗
DOE OSTI2020

Unified bulk semiclassical theory for intrinsic thermal transport and magnetization currents

In this work, we reveal the unexpected role of the material inhomogeneity in unifying the formulation of intrinsic thermal and thermoelectric transport as well as magnetization currents. The smooth inhomogeneity leads to the position dependent local band dispersion and phase-space Berry curvature, enabling a general and rapid access to transport and magnetization currents displaying the momentum-space Berry curvature physics. Our theory does not invoke the boundary current, the thermodynamic approach to magnetization or any mechanical counterpart of statistical forces. By introducing a fictitious inhomogeneity, it applies to homogeneous samples as well, promoting the inhomogeneity to be a basic trick in semiclassical transport theories. Such a trick works regardless of the driving force of transport, e.g., temperature gradient, in contrast to the trick of fictitious gravitational field in quantum transport theories. We thus include more general mechanical driving forces and establish the Mott relation between the resulting transport thermal and electric currents, whereas this relation for these two currents was previously only known when an electric field is the driving force.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Superstructural phase transitions in polymer-grafted nanooctahedra

Superlattices of polyhedral nanocrystals exhibit emergent properties defined by their structural arrangements, but native nanocrystal ligands often limit their programmability. Polymeric ligands address this limitation by enabling tunable nanocrystal softness through modifications of polymer molecular weight and grafting density. Here, we investigate phase transitions in polymer-grafted nanooctahedra by varying polymer length, nanocrystal size, truncation, and ligand density. In two-dimensional superlattices, longer polymers or smaller nanooctahedra induce a transition from orientationally ordered to hexagonal rotator lattices. In three-dimensional superlattices, increasing polymer length drives transitions from Minkowski to body-centered cubic and plastic hexagonal close-packed phases, while higher grafting densities further enable transitions to simple hexagonal phases. Polymer brush and thermodynamic perturbation theories, supported by Monte Carlo simulations, uncover the entropic and enthalpic forces that govern these transitions. This work highlights the versatility of polymer-grafted anisotropic nanocrystals as building blocks for designing hierarchical superstructures and metamaterials with customizable properties.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Homogeneous crystal nucleation in binary metallic melts

A method for calculating the homogeneous crystal nucleation frequency in binary metallic melts is developed. The free energy of crystallization is derived from regular solution models for the liquid and solid and is used, together with model-based estimates of the interfacial tension, to calculate the nucleation frequency from the classical theory. The method can account for the composition dependence of the maximum undercooling observed in a number of experiments on small droplet dispersions. It can also be used to calculate the driving force for crystal growth and to obtain more precise estimates of the homogeneous crystal nucleation frequency in glass-forming alloys. This method, although approximate, is simple to apply, and requires only knowledge of the phase diagram and a few readily available thermodynamic quantities as input data.

Thompson, C. V.↗
DOE OSTI2026

Ab initio thermodynamics of Ni and Co incorporation in Mg hydroxide, carbonate, and hydroxycarbonate minerals

Ni and Co are critical elements needed for modern technologies, and a better understanding of the ability of Mg-based minerals to incorporate these elements would benefit strategy development for Ni and Co recovery from mafic and ultramafic deposits. Here, in this work, we performed density functional theory (DFT) calculations of Ni and Co incorporation in six potential products of the carbonation of mafic and ultramafic silicates: brucite (Mg(OH) 2 ), magnesite (MgCO 3 ), nesquehonite (MgCO 3 ⸱3H 2 O), lansfordite (MgCO 3 ⸱5H 2 O), artinite (Mg 2 CO 3 (OH) 2 ⸱3H 2 O), and hydromagnesite (Mg 5 (CO 3 ) 4 (OH) 2 ⸱4H 2 O). The DFT results were used in an ab initio thermodynamics framework to explore the pH 2 O–pCO 2 conditions at which the Mg-based minerals were predicted to be thermodynamically stable and to quantify the Gibbs free energy of Ni and Co substitution at Mg sites. Among the six Mg-based minerals, brucite and magnesite were predicted to have the lowest Ni and Co substitution free energy. An analysis of the effect of temperature indicated that, at low temperature (<100 K), brucite more readily accommodated Ni and Co, while, at higher temperature (>335 K), magnesite more favorably incorporated Ni and Co. Between 100 K and 335 K, Ni was predicted to preferentially substitute for Mg in brucite and Co for Mg in magnesite, thus leading to a driving force for separating Ni and Co in conditions where brucite and magnesite both form. Insights gained in this work could therefore help select experimental conditions that either promote or inhibit incorporation of these critical elements into Mg-based mineral phases.

Critical elements↗
NASA NTRS1997

Metamorphism of Cosmic Dust: Processing from Circumstellar Outflows to the Cometary Regolith

Nucleation is a non-equilibrium process: the products of this process are seldom the most thermodynamically stable condensates but are instead those which form fastest. It should therefore not be surprising that grains formed in a circumstellar outflow will undergo some degree of metamorphism if they are annealed or are exposed to a chemically active reagent. Metamorphism of refractory particles continues in the interstellar medium (ISM) where the driving forces are sputtering by cosmic ray particles, annealing by high energy photons and grain destruction in supernova generated shocks. Studies of the depletion of the elements from the gas phase of the interstellar medium tell us that if grain destruction occurs with high efficiency in the ISM, then there must be some mechanism by which grains can be formed in the ISM. Various workers have shown that refractory mantles could form on refractory cores by radiation processing of organic ices. A similar process may operate to produce refractory inorganic mantles on grain cores which survived the supernova shocks. Most grains in a cloud which collapses to form a star will be destroyed; many of the surviving grains will be severely processed. Grains in the outermost regions of the nebula may survive relatively unchanged by thermal processing or hydration. It is these grains which we hope to find in comets. However, only those grains encased in ice at low temperature can be considered pristine since a considerable degree of hydrous alteration might occur in a cometary regolith if the comet enters the inner solar system. Some discussion of the physical, chemical and isotopic properties of a refractory grain at each stage of its life cycle will be attempted based on the limited laboratory data available to date. Suggestions will be made concerning the types of experimental data which are needed in order to better understand the processing history of cosmic dust.

Nuth, Joseph A., III↗
NASA NTRS2021

Large-Eddy Simulations of Marine Boundary-Layer Clouds Associated With Cold Air Outbreaks During the Activate Campaign – Part 1: Case Setup and Sensitivities to Large-Scale Forcings

Large-eddy simulation (LES) is able to capture key boundary-layer (BL) turbulence and cloud processes. Yet, large-scale forcing and surface turbulent fluxes of sensible and latent heat are often poorly prescribed for LES simulations. We derive these quantities from measurements and reanalysis obtained for two cold air outbreak (CAO) events during Phase I of the Aerosol Cloud meTeorology Interactions oVer the western ATlantic Experiment (ACTIVATE) in February-March 2020. We study the two contrasting CAO cases by performing LES and test the sensitivity of BL structure and clouds to large-scale forcings and turbulent heat fluxes. Profiles of atmospheric state and large-scale divergence and surface turbulent heat fluxes obtained from the reanalysis data ERA5 agree reasonablywell with those derived fromACTIVATE field measurements for both cases at the sampling time and location. Therefore, we adopt the time evolving heat fluxes, wind and advective tendencies profiles from ERA5 reanalysis data to drive the LES.We find that large-scale thermodynamic advective tendencies and wind relaxations are important for the LES to capture the evolving observed BL meteorological states characterized by the hourly ERA5 reanalysis data and validated by the observations. We show that the divergence (or vertical velocity) is important in regulating the BL growth driven by surface heat fluxes in LES simulations. The evolution of liquid water path is largely affected by the evolution of surface heat fluxes. The liquid water path imulated in LES agrees reasonably well with the ACTIVATE measurements. This study paves the path to investigate aerosol-cloud-meteorology interactions using LES informed and evaluated by ACTIVATE field measurements.

Large-eddy simulation↗
DOE OSTI2023

Energy coupling and stoichiometry of Zn 2+ /H + antiport by the prokaryotic cation diffusion facilitator YiiP

YiiP from Shewanella oneidensis is a prokaryotic Zn 2+ /H + antiporter that serves as a model for the Cation Diffusion Facilitator (CDF) superfamily, members of which are generally responsible for homeostasis of transition metal ions. Previous studies of YiiP as well as related CDF transporters have established a homodimeric architecture and the presence of three distinct Zn 2+ binding sites named A, B, and C. In this study, we use cryo-EM, microscale thermophoresis and molecular dynamics simulations to address the structural and functional roles of individual sites as well as the interplay between Zn 2+ binding and protonation. Structural studies indicate that site C in the cytoplasmic domain is primarily responsible for stabilizing the dimer and that site B at the cytoplasmic membrane surface controls the structural transition from an inward facing conformation to an occluded conformation. Binding data show that intramembrane site A, which is directly responsible for transport, has a dramatic pH dependence consistent with coupling to the proton motive force. A comprehensive thermodynamic model encompassing Zn 2+ binding and protonation states of individual residues indicates a transport stoichiometry of 1 Zn 2+ to 2–3 H + depending on the external pH. This stoichiometry would be favorable in a physiological context, allowing the cell to use the proton gradient as well as the membrane potential to drive the export of Zn 2+ .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

ORNL/Thermo4PFM

Library to compute equilibrium compositions and equal chemical potential compositions in binary and ternary alloys. This library supports thermodynamic data formulated according to CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) models, as well as dilute binary alloys. One major aim is to solve the Kim-Kim-Suzuki (KKS) equations to obtain local compositions given a local mixture of two phases. These quantities are then used to evaluate the phase-field model driving force (right handside of time-evolution equation), as well as the energy density

Fattebert, Jean-Luc↗
DOE OSTI2026

Modulating Operational Conditions to Mitigate Deactivation in Formate Dehydrogenation on Pd Phases

In heterogeneous catalysis, poisoning by surface-bound intermediates poses a major barrier to sustained catalyst performance in (de)hydrogenation reactions. Formate/bicarbonate systems, as liquid organic hydrogen carriers (LOHCs), offer a CO 2 -integrated, low-temperature pathway for hydrogen storage and release, making them attractive for circular energy applications. However, their lower hydrogen density and susceptibility to catalyst deactivation limit their competitiveness compared to conventional LOHCs like methylcyclohexane. Here, this study investigates the mechanistic origins of formate (HCOO – ) dehydrogenation and associated deactivation on Pd interfaces. Using density functional theory (DFT) simulations, we show that under thermocatalytic conditions, strongly bound formate accumulates on the catalyst surface (Pd(111)), blocking active sites, raising activation barriers, and leading to progressive performance loss. Because formate adsorption involves charge transfer, we exploit its sensitivity to electronic structure by modulating the electrochemical potential of the catalyst. Our results reveal that hydrogen transfer from water and formate exhibits opposing potential dependencies, providing insights into the opposing driving forces behind both catalytic activity and poisoning. To further probe this phenomenon, we examine electrochemically induced phase transitions in Pd, focusing on PdO(100) and PdH(110), which are stable under oxidizing and reducing potentials, respectively, and demonstrate enhanced dehydrogenation activity between −0.4 and 0.2 V vs standard hydrogen electrode (SHE). Complementary thermal treatments help decouple kinetic and thermodynamic contributions to intermediate binding. These findings underscore the critical role of the catalyst phase and external stimuli in dictating poison-active site interactions and highlight phase engineering as a promising strategy to mitigate deactivation. This work offers mechanistic insights and design principles for developing more resilient and efficient catalysts for LOHC applications under realistic operating conditions.

Pd phase↗
NASA NTRS1989

On the driving force of PAH production

The kinetic factors affecting the production of polycyclic aromatic hydrocarbons (PAH) in high-temperature pyrolysis and combustion environments are analyzed. A lumped kinetic model representing polymerization-type growth by one irreversible step and two reversible steps is considered. It is shown that at high temperatures, PAH growth is controlled by the superequilibrium of hydrogen atoms; at low temperatures and low H2 concentrations, the PAH growth rate is proportional to the rate of the H-abstraction of a hydrogen atom from aromatic molecules; while at low temperatures and high H2 concentrations, it is controlled by the thermodynamics of the H-abstraction and the kinetics of acetylene addition to aromatic radicals. The presence of oxygen mainly affects the small-molecule reactions during the induction period.

Frenklach, Michael↗
DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct Evidence for Buffer-Enhanced Proton-Coupled Electron Transfer Generation of a High-Valent Metal-Oxo Complex

Here, the oxidation of metal-aquo and -hydroxo complexes to generate the high-valent metal-oxo species used in oxidative catalysis is often kinetically slow due to sluggish proton transfer between ligated −H 2 O/–OH in the proton-coupled electron transfer (PCET) chemistry. In this research, a ruthenium water oxidation catalyst anchored to a conductive tin-doped indium oxide (ITO) thin film, abbreviated ITO|Ru II –OH 2 , was characterized by spectroscopic and electrochemical methods in acetate or phosphate buffers. The deprotonated intermediate, Ru II –OH, was observed spectroscopically in the PCET half-reaction ITO(e – )|Ru III –OH + H + → ITO|Ru II –OH 2 indicating an underlying stepwise ET-PT mechanism. In contrast, at elevated buffer concentrations, this intermediate was absent, and a 2–4 order of magnitude increase in the proton transfer rate constant was observed. Kinetic data for this PCET reaction measured as a function of the driving force provided the reorganization energy λ = 1.05 eV and was assigned to a concerted electron–proton transfer (EPT) mechanism. In addition, the standard heterogeneous rate constants for two PCET equilibria, Ru III –OH + H + + e – ⇌ Ru II –OH 2 and Ru IV = O + H + + e – ⇌ Ru III –OH were enhanced by these same buffers. Collectively, the data show that the added buffers can enhance the kinetics and thermodynamics for PCET reactions relevant to oxidative catalysis.

Catalysts↗
DOE OSTI2021

Large-Eddy Simulations of Marine Boundary Layer Clouds Associated with Cold-Air Outbreaks during the ACTIVATE Campaign. Part I: Case Setup and Sensitivities to Large-Scale Forcings

Large-eddy simulation (LES) is able to capture key boundary layer (BL) turbulence and cloud processes. Yet, large-scale forcing and surface turbulent fluxes of sensible and latent heat are often poorly prescribed for LESs. We derive these quantities from measurements and reanalysis obtained for two cold-air outbreak (CAO) events during Phase I of the Aerosol Cloud Meteorology Interactions over the Western Atlantic Experiment (ACTIVATE) in February–March 2020. We study the two contrasting CAO cases by performing LES and test the sensitivity of BL structure and clouds to large-scale forcings and turbulent heat fluxes. Profiles of atmospheric state and large-scale divergence and surface turbulent heat fluxes obtained from ERA5 data agree reasonably well with those derived from ACTIVATE field measurements for both cases at the sampling time and location. Therefore, we adopt the time-evolving heat fluxes, wind, and advective tendencies profiles from ERA5 data to drive the LES. We find that large-scale thermodynamic advective tendencies and wind relaxations are important for the LES to capture the evolving observed BL meteorological states characterized by the hourly ERA5 data and validated by the observations. We show that the divergence (or vertical velocity) is important in regulating the BL growth driven by surface heat fluxes in LESs. The evolution of liquid water path is largely affected by the evolution of surface heat fluxes. The liquid water path simulated in LES agrees reasonably well with the ACTIVATE measurements. This study paves the path to investigate aerosol–cloud–meteorology interactions using LES informed and evaluated by ACTIVATE field measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A Hybrid Quantum–Classical Study of Ion Adsorption at the Copper Electrode

Here, we present a set of computational studies that surveys the molecular structure and thermodynamics of simple ions at the electrode–electrolyte interface. A hybrid quantum–classical approach is used to obtain free energy profiles and solvent structure as a function of the ion’s position relative to the electrochemical liquid/solid interface and system potential. Model systems consist of a copper electrode and single halide or alkali metal ion in contact with an implicit solvent and reveal new insights into the interplay of forces that drive or resist ion absorption at the electrode/ electrolyte interface. We also expand on subtleties of absorption site preference and describe the complex relationship between the energetic barrier to absorption and the ion–electrode binding energy as a function of electrode potential.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Investigation of arc cloud lines

The natural mechanisms that lead to the development of deep convective storms through the integration of radio scan satellite data with research aircraft observations is discussed. The aircraft measurements are designed to provide detailed air motion and thermodynamic data near and in the arc cloud line region at the same time GOES rapid scan data is taken. Inspection of the data indicates: (1) Arc cloud lines are important in both the production of convergence and vorticity, and in the interaction with intense thunderstorms which may act to trigger tornado activity. (2) The lateral extent of the vertical motion field compared to the cloud scale indicates that the main driving force for the initial cloud development along the arc-line is controlled by the thunderstorm outflow(s) interacting with the convectively unstable air of the environment. (3) Arc cloud lines and their associated DSL region can pose extreme hazards to aircraft operations. (4) An arc cloud line's major threat to space shuttle operations lie in its ability to generate new thunderstorm activity along the shuttle glide path.

Purdom, J. F. W.↗