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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends

The polymer reaction media and its properties can be altered by recycling a fraction of liquid products or adding alkane solvents. Less clear is whether this strategy affects hydrogenolysis. Herein, we investigated the effect of short-chain alkanes C n consisting of n carbons (n=8, 16, and 32) on the upcycling of high-density polyethylene (HDPE) plastic waste to lubricant-range products over Ru/TiO 2 catalysts by multiscale simulations and experiments. First, we trained a force field for polymer/surface interactions on a Ru 22 nanoparticle (NP) supported on TiO 2 . Using replica exchange molecular dynamics simulations, we studied the effect of small hydrocarbons on the adsorption of a surrogate polymer, C 142 , on the catalyst. We found segregation of long chains (C 142 ) at the catalyst surface due to the enthalpy gained by adsorbing more C-C bonds of the long chains, compensating for entropic losses upon adsorption. Short-chain molecules decrease the adsorbed carbons of long chains on the Ru NP due to blocking Ru active sites. Compared to the bulk chains, competitive adsorption results in a broader, heavy-tailed distribution of end-to-end distance of adsorbed chains. Our experiments demonstrated that catalyst activity declines significantly beyond simple dilution due to changes in polymer adsorption, and tuning the reaction media by creating suitable blends impacts hydrogenolysis. Density distributions for a 50:50%wt mixture of PP and PE show that PE chains are segregated at the surface, so they are prone to C-C bond breaking much faster than PP chains. H/D exchange experiments show preferential deuteration of PE, while CH 3 groups of PP remain undeuterated. Furthermore, this may be explained by the preferential sorption of PE over PP, leading to specific distribution in the polymer blend.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Dynamics and observational signatures of core-collapse supernovae with central engines: hydrodynamics simulations with Monte Carlo post-processing

A long-lived central engine embedded in expanding supernova ejecta can alter the dynamics and observational signatures of the event, producing an unusually luminous, energetic, and/or rapidly evolving transient. We use 2D hydrodynamics simulations to study the effect of a central energy source, varying the amount, rate, and isotropy of the energy deposition. We post-process the results with a time-dependent Monte Carlo radiation transport code to extract observational signatures. The engine excavates a bubble at the centre of the ejecta, which becomes Rayleigh–Taylor unstable. Sufficiently powerful engines are able to break through the edge of the bubble and accelerate, shred, and compositionally mix the entire ejecta. The breakout of the engine-driven wind occurs at distinct rupture points, and the outflowing high-velocity gas may eventually give rise to radio emission. The dynamical impact of the engine leads to faster rising optical light curves, with photon escape facilitated by the faster expansion of the ejecta and the opening of low-density channels. For models with strong engines, the spectra are initially hot and featureless, but later evolve to resemble those of broad-line Ic supernovae. Under certain conditions, line emission from ionized, low-velocity material near the centre of the ejecta may be able to escape and produce narrow emission similar to that seen in interacting supernovae. We discuss how variability in the engine energy reservoir and injection rate could give rise to a heterogeneous set of events spanning multiple observational classes, including the fast blue optical transients, broad-line Ic supernovae, and superluminous supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Allosterically coupled conformational dynamics in solution prepare the sterol transfer protein StarD4 to release its cargo upon interaction with target membranes

Complex mechanisms regulate the cellular distribution of cholesterol, a critical component of eukaryote membranes involved in regulation of membrane protein functions directly and through the physiochemical properties of membranes. StarD4, a member of the steroidogenic acute regulator-related lipid-transfer (StART) domain (StARD)-containing protein family, is a highly efficient sterol-specific transfer protein involved in cholesterol homeostasis. Its mechanism of cargo loading and release remains unknown despite recent insights into the key role of phosphatidylinositol phosphates in modulating its interactions with target membranes. We have used large-scale atomistic Molecular dynamics (MD) simulations to study how the dynamics of cholesterol bound to the StarD4 protein can affect interaction with target membranes, and cargo delivery. We identify the two major cholesterol (CHL) binding modes in the hydrophobic pocket of StarD4, one near S136&S147 (the Ser-mode), and another closer to the putative release gate located near W171, R92&Y117 (the Trp-mode). We show that conformational changes of StarD4 associated directly with the transition between these binding modes facilitate the opening of the gate. To understand the dynamics of this connection we apply a machine-learning algorithm for the detection of rare events in MD trajectories (RED), which reveals the structural motifs involved in the opening of a front gate and a back corridor in the StarD4 structure occurring together with the spontaneous transition of CHL from the Ser-mode of binding to the Trp-mode. Further analysis of MD trajectory data with the information-theory based NbIT method reveals the allosteric network connecting the CHL binding site to the functionally important structural components of the gate and corridor. Mutations of residues in the allosteric network are shown to affect the performance of the allosteric connection. These findings outline an allosteric mechanism which prepares the CHL-bound StarD4 to release and deliver the cargo when it is bound to the target membrane.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Structure–property relations of sodium iron phosphate nuclear waste glasses: Effects of iron redox ratio and glass composition

Iron phosphate glasses, known for their exceptional chemical durability and potential applicability in nuclear waste management, have gained significant attention over the years. The structures of these glasses are complicated by the coexistence of Fe 3+ and Fe 2+ , which plays a crucial role in determining their structures and properties. Here, this work uses molecular dynamics simulations to study the structural changes in Na 2 O–Fe 2 O 3 –P 2 O 5 glasses with varying glass composition and Fe 2+ /Fe 3+ redox ratio. It was found that the redox ratio and modifier contents significantly affected the short-range and medium-range orders in the glasses. Significant changes in the local environments around P 5+ and Fe 3+ were observed, as reflected by the bond distances and coordination numbers. Na + cations are found to preferentially associate with Fe 3+ (rather than Fe 2+ ), whereas Fe 2+ has stronger association with P 5+ than Na + , confirming the structural role of Fe 2+ as a glass modifier. The disruptions in P–O–P linkages upon increasing FeO suggest that FeO causes glass depolymerization. These glasses achieved higher connectivity with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, conerting phosphorous Q 2 to Q 3 units and iron Q 5 units to Q 4 units. The decrease of nonbridging oxygen fractions with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, through creating P–O–Fe linkages, is the main reason of enhanced network connectivity. Quantitative structure–property relationship analyses with different structural descriptors were used to correlate with measured properties. The analyses provided valuable insights into structure–property relationships, emphasizing the importance of choosing relevant energy parameters and defining glass network connectivity, particularly in F net descriptors. It was found the Fe–O–P linkage density exhibits strong correlations to measured dissolution rates, supporting the importance of these linkages in improving the chemical durability in iron phosphate glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

NUMERICAL NOISE STUDY IN EIC BEAM-BEAM SIMULATIONS

In the Electron-Ion Collider (EIC) design, a flat beam collision scheme is adopted to achieve 1034 cm -2 s -1 luminosity. We found that the vertical growth of the proton beam is much larger than of the round beam. In this article we present the numerical noise study about the number of macroparticles, the electron slice number, and the electron bunch length. Both weak-strong and strong-strong simulation methods are used. It turns out the proton emittance growth in the strong-strong simulation mainly comes from the numerical noise. This study helps us to perform beam-beam simulation correctly for the EIC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Review of Emerging Potassium–Sulfur Batteries

Abstract This is the first review on potassium–sulfur (K–S) batteries (KSBs), which are emerging metal battery (MB) systems. Since KSBs are quite new, there are fundamental questions regarding the electrochemistry of S‐based cathode and of K metal anode, as well as the holistic aspects of full‐cell performance. The manuscript begins with a critical discussion regarding the potassium–sulfur electrochemistry and on how it differs from the much better‐known lithium–sulfur. Cathodes are discussed next, focusing on the role of sulfur structure, carbon host chemistry and porosity, and electrolytes in establishing the reversible potassium sulfide K 2 S n phase sequence, the parasitic polysulfide shuttle, pulverization‐driven capacity fade, etc. Following is a discussion of solid‐state electrolytes (SSEs), including of hybrid solid–liquid systems that show much promise. Potassium metal anodes are then critically reviewed, emphasizing electrolyte reactions to form stable versus unstable solid electrolyte interphase (SEI), covering the current understanding of potassium dendrites, and highlighting the deep‐eutectic K–Na alloying approaches for room temperature liquid anodes. The manuscript concludes with K–S batteries, focusing on cell architectures and providing quantitative performance comparisons as master plots. Unanswered scientific/technological questions are identified, emerging research opportunities are discussed, and potential experimental and simulation‐based studies that can unravel these unknowns are proposed.

Ding, Jia↗
DOE OSTI2021

Freestanding Ferroelectric Bubble Domains

Bubble-like domains, typically a precursor to the electrical skyrmions, arise in ultrathin complex oxide ferroelectric-dielectric-ferroelectric heterostructures epitaxially clamped with flat substrates. Here, it is reported that these specially ordered electric dipoles can also be retained in a freestanding state despite the presence of inhomogeneously distributed structural ripples. By probing local piezo and capacitive responses and using atomistic simulations, this study analyzes these ripples, sheds light on how the bubbles are stabilized in the modified electromechanical energy landscape, and discusses the difference in morphology between bubbles in freestanding and as-grown states. Furthermore, these results are anticipated to be the starting point of a new paradigm for the exploration of electric skyrmions with arbitrary boundaries and physically flexible topological orders in ferroelectric curvilinear space.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computational screening of fly ash zeolite sorbents for boric acid removal

In the United States, many impoundments at coal-fired power plants contain elevated contaminants like arsenic, boron, barium, and selenium. Zeolites synthesized from fly ash show promise as sorbents for these contaminants. However, optimizing sorption capacity is challenging due to numerous possible topologies, silicon to aluminum (Si/Al) ratios, and cation types. In this study, molecular simulations are used to design cationic zeolites for boric acid adsorption. Force field models based on quantum mechanical calculations (PBE + D2) for Na-, Ca-, Mn-, and Fe-exchanged chabazite and LTA are presented. The new D2FF force fields reproduce DFT energies with about half the error of UFF. Zeolite performance depends on Si/Al ratio and cation type, with low Si/Al ratio chabazite (CHA) and phillipsite (PHI) zeolite frameworks exchanged with Ca 2+ or Na + /Ca 2+ mixtures showing the highest adsorption. In conclusion, these findings suggest tailored fly ash-derived zeolites could provide effective boron removal from leachate ponds.

CCR impoundment↗
DOE OSTI2024

Bayesian batch optimization for molybdenum versus tungsten inertial confinement fusion double shell target design

Access to reliable, clean energy sources is a major concern for national security. Much research is focused on the “grand challenge” of producing energy via controlled fusion reactions in a laboratory setting. For fusion experiments, specifically inertial confinement fusion (ICF), to produce sufficient energy, the fusion reactions in the ICF fuel need to become self-sustaining and burn deuterium-tritium (DT) fuel efficiently. The recent record-breaking NIF ignition shot was able to achieve this goal as well as produce more energy than used to drive the experiment. This achievement brings self-sustaining fusion-based power systems closer than ever before, capable of providing humans with access to secure, renewable energy. In order to further progress toward the actualization of such power systems, more ICF experiments need to be conducted at large laser facilities such as the United States's National Ignition Facility (NIF) or France's Laser Mega-Joule. The high cost per shot and limited number of shots that are possible per year make it prohibitive to perform large numbers of experiments. As such, experimental design relies heavily on complex predictive physics simulations for high-fidelity “preshot” analysis. These multidimensional, multi-physics, high-fidelity simulations have to account for a variety of input parameters as well as modeling the extreme conditions (pressures and densities) present at ignition. Such simulations (especially in 3D) can become computationally prohibitive to turn around for each ICF experiment. In this work, we explore using Bayesian optimization with Gaussian processes (GPs) to find optimal designs for ICF double shell targets, while keeping computational costs to manageable levels. These double shell targets have an inner shell that grades from beryllium on the outer surface to the higher Z material molybdenum, as opposed to the nominally used tungsten, on the inside in order to trade off between the high performance associated with high density inner shells and capsule stability. We describe our results for “capsule-only” xRAGE simulations to study the physics between different capsule designs, inner shell materials, and potential for future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

National-scale impacts on wind energy production under curtailment scenarios to reduce bat fatalities

Wind energy often plays a major role in meeting renewable energy policy objectives; however, increased deployment can raise concerns regarding the impacts of wind plants on certain wildlife. Particularly, estimates suggest hundreds of thousands of bat fatalities occur annually at wind plants across North America, with potential implications for the viability of several bat species. One approach to reducing bat fatalities is shutting down (or curtailing) turbines when bats are most at risk, such as at night during relatively low wind speed periods throughout summer and early autumn. While curtailment has consistently been shown to reduce bat fatalities, the lost power production reduces revenues for wind plants. This study conducted simulations with a range of curtailment scenarios across the contiguous United States to examine sensitivities of annual energy production (AEP) loss and potential impacts on economic metrics for future wind energy deployment. We found that AEP reduction can vary across the country from less than 1% to more than 10% for different curtailment scenarios. From an estimated 2891 gigawatts (GW) of simulated economically viable wind capacity (measured by a positive net present value), we found the mid curtailment scenario (6.0 m/s wind speed cut-in from July 1 through October 31) reduced the quantity of economic wind capacity by 274 GW or 9.5%. Our results indicate that high levels of curtailment could substantially reduce the future footprint of financially viable wind energy. In this context, future work that illuminates cost-effective strategies to minimize curtailment while reducing bat fatalities would be of value.

17 WIND ENERGY↗
DOE OSTI2025

Stability of superconducting strings

We investigate the stability of superconducting strings as bound states of strings and fermion zero modes at both the classical and quantum levels. The dynamics of these superconducting strings can result in a stable configuration, known as a vorton . We mainly focus on global strings, but the majority of the discussion can be applied to local strings. Using lattice simulations, we study the classical dynamics of superconducting strings and confirm that they relax to the vorton configuration through Nambu-Goldstone boson radiation, with no evidence of over-shooting that would destabilize the vorton. We explore the tunneling of fermion zero modes out of the strings. Both our classical analysis and quantum calculations yield consistent results: the maximum energy of the zero mode significantly exceeds the fermion mass, in contrast to previous literature. Additionally, we introduce a world-sheet formalism to evaluate the decay rate of zero modes into other particles, which constitute the dominant decay channel. We also identify additional processes that trigger zero-mode decay due to non-adiabatic changes of the string configuration. In these decay processes, the rates are suppressed by the curvature of string loops, with exponential suppression for large masses of the final states. We further study the scattering with light charged particles surrounding the string core produced by the zero-mode current and find that a wide zero-mode wavefunction can enhance vorton stability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Holography from lattice $\mathcal{N}$ = 4 super Yang-Mills

In this paper we use lattice simulation to study four dimensional $\mathcal{N}$ = 4 super Yang-Mills (SYM) theory. We have focused on the three color theory on lattices of size 12 4 and for ’t Hooft couplings up to λ = 40.0. Our lattice action is based on a discretization of the Marcus or GL twist of $\mathcal{N}$ = 4 SYM and retains one exact supersymmetry for non-zero lattice spacing. We show that lattice theory exists in a single non-Abelian Coulomb phase for all ’t Hooft couplings. Furthermore the static potential we obtain from correlators of Polyakov lines is in good agreement with that obtained from holography — specifically the potential has a Coulombic form with a coefficent that varies as the square root of the ’t Hooft coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Considerations for testing full-scale wind turbine nacelles with hardware-in-the-loop

In this paper, pole placement control techniques are utilized to compensate for variations in the torsional dynamics resulting from the different boundary conditions experienced by a wind turbine nacelle when mounted on a test bench. Simulation case studies are used to understand the baseline torsional characteristics of the nacelle coupled to the test bench versus that coupled to the rotor. It was found that the frequency shifts by up to 200% and 400% for the first and second torsional modes, respectively. The feasibility of utilizing pole placement technique to match the torsional characteristics of the turbine on the test bench is investigated using PI and PID controllers. Here, the performance of the tuned controller is then verified under two test scenarios: Low Voltage Ride Through (LVRT), and a highly dynamic turbulent wind input. It is demonstrated that tuning the test bench speed controller can effectively shift the poles of the closed-loop system to match the desired first and second modes of the full turbine and replicate transient field events on the test bench.

17 WIND ENERGY↗
DOE OSTI2021

Precipitation and nitrogen application stimulate soil nitrous oxide emission

Precipitation and nitrogen (N) fertilization are the two most important drivers for soil nitrous oxide (N 2 O) emission. However, the effects of changes in N fertilization and precipitation patterns (i.e., precipitation intensity and frequency) on N 2 O emissions in agricultural fields are still unclear. In this study, we simulated soil N 2 O emission under different precipitation patterns (6 precipitation intensities, and 12 precipitation frequencies by either merging or splitting precipitation events) and N fertilization rates (low, typical, and high N fertilization) in a cornfield using the DeNitrification-DeComposition model. The model was parameterized and validated using meteorological data and N experimental measurements in Nashville, Tennessee, USA. Results showed that soil water filled pore space (WFPS) and simulated soil N 2 O emission increased as precipitation intensity increased. Less frequent but high intensity precipitation treatments reduced the soil WFPS by 25.2% and stimulated soil N 2 O emission by 45.3%, while more frequent but low intensity precipitation treatments increased soil WFPS by 9.0% and reduced soil N 2 O emission by 23.9%. Compared to typical N fertilization, the sensitivity of soil N 2 O emission to precipitation was higher under high N than low N fertilization treatments, and the response ratios were 50.0% and 40.1%, respectively. There was significant interactive effect of precipitation intensity and N fertilization on soil N 2 O emission. Furthermore, these findings improved our understanding of precipitation and N impacts on soil N 2 O emissions and provided useful knowledge for irrigation and N fertilizer management in agriculture to mitigate greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Controlling solute channel formation using magnetic fields

Solute channel formation introduces compositional and microstructural variations in a range of processes, from metallic alloy solidification, to salt fingers in ocean and water reservoir flows. Applying an external magnetic field interacts with thermoelectric currents at solid/liquid interfaces generating additional flow fields. This thermoelectric (TE) magnetohydrodynamic (TEMHD) effect can impact on solute channel formation, via a mechanism recently drawing increasing attention. To investigate this phenomenon, we combined in situ synchrotron X-ray imaging and Parallel-Cellular-Automata-Lattice-Boltzmann based numerical simulations to study the characteristics of flow and solute transport under TEMHD. Observations suggest the macroscopic TEMHD flow appearing ahead of the solidification front, coupled with the microscopic TEMHD flow arising within the mushy zone are the primary mechanisms controlling plume migration and channel bias. Two TE regimes were revealed, each with distinctive mechanisms that dominate the flow. Further, we show that grain orientation modifies solute flow through anisotropic permeability. These insights led to a proposed strategy for producing solute channel-free solidification using a time-modulated magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reassessing methods to close the nuclear fuel cycle

This paper presents the major takeaways from studies conducted over several years that were focused on transitioning the U.S. nuclear infrastructure from the current once-through fuel cycle to one in which fuel is continuously recycled in fast reactors. Furthermore, these studies involved simulating and analyzing numerous example scenarios of fuel cycle transition with various assumptions on technology, policy, and material utilization strategies. Among the many findings, perhaps the most important is that under certain conditions, the use of high-assay low-enriched uranium to start up a fleet of fast reactors may be more favorable compared to using recycled Pu from thermal reactors since it is less constrained by other technologies and may even be more economical.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Decarbonizing the grid: Utilizing demand-side flexibility for carbon emission reduction through locational marginal emissions in distribution networks

Decarbonization of the electric grid has become an important world-wide priority and is actively happening in many ways by introducing innovations and new technologies from the generation sectors to the demand sectors. In particular, one promising pathway toward such net-zero carbon emissions is to utilize the demand-side flexibility with the increasing number of flexible loads in distribution networks. In this paper, we explore a load shifting strategy with the emerging concept of location marginal emissions (LMEs) to reduce carbon emissions. LMEs measure the impact of carbon emissions including the locational aspect in more granular way and thus provide a novel mechanism for the system operator and load aggregators to design the LME-based load shifting strategy, which can efficiently guide consumers and thus adjust their consumption behaviors. Simulation case studies on the IEEE test networks are performed to validate the capability of the proposed load shifting method to reduce carbon emissions. We also compare this with other relevant strategies to discuss multiple scenarios and corresponding results. Finally, while each provides a different level of flexibility, all the explored strategies tested have led to solutions that have lower carbon emissions, indicating the great potential of demand-side flexibility in reducing carbon emissions for future distribution networks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Coal-derived conductive pavement for winter de-icing: prototype, modeling, and simulation

Existing pavement de-icing methods result in high installation and maintenance costs, traffic delays, excessive weariness and corrosion, and negative environmental and safety impacts. To overcome these challenges, this paper presents an innovative pathway to designing and constructing smart self-heating pavements using a low-cost coal-char bearing asphalt material. The conductive asphalt incorporates coal char, i.e., a key byproduct of the coal pyrolysis process, into the Stone Mastic Asphalt (SMA) mixture. This asphalt containing coal-derived solid carbon exhibits highly tailorable electrical conductivity, satisfactory mechanical and thermophysical properties, and superior cost-efficiency as compared to other conductive pavement materials. The de-icing performance was also demonstrated by laboratory experiments on a bench-scale prototype. Furthermore, an efficient thermal network model was developed and validated by experiments to investigate the transient thermal behavior and energy performance of the Ohmic heating pavement system. Furthermore, the whole-year energy simulation case studies were conducted on a bridge pavement with an annual energy use of 24.6–1444.8 kWh/m 2 , showcasing its potential in field applications across cool humid, cold humid, and subarctic/arctic climate zones.

42 ENGINEERING↗