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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A multiscale phase field fracture approach based on the non-affine microsphere model for rubber-like materials

Rubber-like materials have a broad scope of applications due to their unique properties like high stretchability and increased toughness. Hence, computational models for simulating their fracture behavior are paramount for designing them against failures. In this study, the phase field fracture approach is integrated with a multiscale polymer model for predicting the fracture behavior in elastomers. At the microscale, damaged polymer chains are modeled to be made up of a number of elastic chain segments pinned together. Using the phase field approach, the damage in the chains is represented using a continuous variable. Both the bond stretch internal energy and the entropic free energy of the chain are assumed to drive the damage, and the advantages of this assumption are expounded. A framework for utilizing the non-affine microsphere model for damaged systems is proposed here by considering the minimization of a hypothetical undamaged free energy, ultimately connecting the chain stretch to the macroscale deformation gradient. At the macroscale, a thermodynamically consistent formulation is derived in which the total dissipation is assumed to be mainly due to the rupture of molecular bonds. Using a monolithic scheme, the proposed model is numerically implemented and the resulting three-dimensional simulation predictions are compared with existing experimental data. The capability of the model to qualitatively predict the propagation of complex crack paths and quantitatively estimate the overall fracture behavior is verified. Additionally, the effect of the length scale parameter on the predicted fracture behavior is studied for an inhomogeneous system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Observation of skyrmion bubbles in multilayer [Pt/Co/Cu] n using spin-polarized STM

Magnetic multilayers are a promising platform for storage and logic devices based on skyrmion spin textures, due to the large materials phase space for tuning properties. Epitaxial superlattice structures of [Pt/Co/Cu]n thin films were grown by molecular beam epitaxy at room temperature. Spin-polarized scanning tunneling microscopy (SP-STM) of these samples was used to probe the connection between surface structure and skyrmion morphology with nanoscale spatial resolution. Irregular-shaped skyrmion bubbles were observed, with effective diameters from 20 to 200 nm that are much larger than the nanoscale grain structure of the surface topography. Nucleation, annihilation, and motion of skyrmion bubbles could be driven using the stray field of the ferromagnetic tip in repeated imaging, and spin-polarized current/voltage pulses. Furthermore, our detailed comparison of STM topography and differential conductance images shows that there are no surface defects or inhomogeneities at length scales that could account for the range in skyrmion bubble size or shape observed in the measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Extending the reach of FASER, MATHUSLA, and SHiP towards smaller lifetimes using secondary particle production

Many existing or proposed intensity-frontier search experiments look for decay signatures of light longlived particles (LLPs), highly displaced from the interaction point, in a distant detector that is well-shielded from the StandardModel background. This approach is, however, limited to new particles with decay lengths similar to or larger than the baseline of those experiments. In this study, we discuss how this basic constraint can be overcome in non-minimal beyond standard model scenarios. If more than one light new particle is present in the model, an additional secondary production of LLPs may take place right in front of the detector, opening this way a new lifetime regime to be probed.We illustrate the prospects of such searches in the future experiments FASER, MATHUSLA, and SHiP, for representative models, emphasizing possible connections to dark matter or an anomalous magnetic moment of muon. We also analyze additional advantages from employing dedicated neutrino detectors placed in front of the main decay volume.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Dynamics of streamflow permanence in a headwater network: Insights from catchment-scale model simulations

The hillslope and channel dynamics that govern streamflow permanence in headwater systems have important implications for ecosystem functioning and downstream water quality. Recent advancements in process-based, semi-distributed hydrologic models that build upon empirical studies of streamflow permanence in well-monitored headwater catchments show promise for characterizing the dynamics of streamflow permanence in headwater systems. However, few process-based models consider the continuum of hillslope-stream network connectivity as a control on streamflow permanence in headwater systems. The objective of this study was to expand a process-based, catchment-scale hydrologic model to better understand the spatiotemporal dynamics of headwater streamflow permanence and to identify controls of streamflow expansion and contraction in a headwater network. Further, we aimed to develop an approach that enhanced the fidelity of model simulations, yet required little additional data, with the intent that the model might be later transferred to catchments with limited long-term and spatially explicit measurements. This approach facilitated network-scale estimates of the controls of streamflow expansion and contraction, albeit with higher degrees of uncertainty in individual reaches due to data constraints. Our model simulated that streamflow permanence was highly dynamic in first-order reaches with steep slopes and variable contributing areas. The simulated stream network length ranged from nearly 98±2% of the geomorphic channel extent during wet periods to nearly 50±10% during dry periods. The model identified a discharge threshold of approximately 1 mm d –1 , above which the rate of streamflow expansion decreases by nearly an order of magnitude, indicating a lack of sensitivity of streamflow expansion to hydrologic forcing during high-flow periods. Overall, we demonstrate that process-based, catchment-scale models offer important insights on the controls of streamflow permanence, despite uncertainties and limitations of the model. We encourage researchers to increase data collection efforts and develop benchmarks to better evaluate such models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Ecological Adaptive Cruise Control of Plug-In Hybrid Electric Vehicle With Connected Infrastructure and On-Road Experiments

Abstract This paper examines both mathematical formulation and practical implementation of an ecological adaptive cruise controller (ECO-ACC) with connected infrastructure. Human errors are typical sources of accidents in urban driving, which can be remedied by rigorous control theories. Designing an ECO-ACC is, therefore, a classical research problem to improve safety and energy efficiency. We add two main contributions to the literature. First, we propose a mathematical framework of an online ECO-ACC for plug-in hybrid electric vehicle (PHEV). Second, we demonstrate ECO-ACC in a real world, which includes other human drivers and uncertain traffic signals on a 2.6 (km) length of the corridor with eight signalized intersections in Southern California. The demonstration results show, on average, 30.98% of energy efficiency improvement and 8.51% additional travel time.

Automation & Control Systems↗
DOE OSTI2023

Terahertz EPR spectroscopy using a 36-tesla high-homogeneity series-connected hybrid magnet

Electron Paramagnetic Resonance (EPR) is a powerful technique to study materials and biological samples on an atomic scale. High-field EPR in particular enables extracting very small g-anisotropies in organic radicals and half-filled 3d and 4f metal ions such as Mn II (3d 5 ) or Gd III (4f 7 ), and resolving EPR signals from unpaired spins with very close g-values, both of which provide high-resolution details of the local atomic environment. Before the recent commissioning of the high-homogeneity Series Connected Hybrid magnet (SCH, superconducting + resistive) at the National High Magnetic Field Laboratory (NHMFL), the highest-field, high-resolution EPR spectrometer available was limited to 25 T using a purely resistive “Keck” magnet at the NHMFL. Herein, we report the first EPR experiments performed using the SCH magnet capable of reaching the field of 36 T, corresponding to an EPR frequency of 1 THz for g = 2. The magnet’s intrinsic homogeneity (25 ppm, that is 0.9 mT at 36 T over 1 cm diameter, 1 cm length cylinder) was previously established by NMR. We characterized the magnet’s temporal stability (5 ppm, which is 0.2 mT at 36 T over one-minute, the typical acquisition time) using 2,2-diphenyl-1-picrylhydrazyl (DPPH). This high resolution enables resolving the weak g-anisotropy of 1,3-bis(diphenylene)-2-phenylallyl (BDPA), Δg = 2.5 × 10 –4 obtained from measurements at 932 GHz and 33 T. Subsequently, we recorded EPR spectra at multiple frequencies for two Gd III complexes with potential applications as spin labels. In conclusion, we demonstrated a significant reduction in line broadening in Gd[DTPA], attributed to second order zero field splitting, and a resolution enhancement of g-tensor anisotropy for Gd[sTPATCN]-SL.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Automated Signal Timing Plan Reconstruction Using High-Resolution Event-Based Controller Data for Digital Twins

Transportation digital twins are essential tools for evaluating emerging technologies such as connected and automated vehicles, adaptive traffic signal control, and mobility optimization strategies. Realistic digital twins require accurate emulation of real-world signal controllers and detailed signal timing plans. However, signal timing plans are often unavailable or difficult to access, forcing researchers and modelers to rely on assumed fixed timings or halt their analysis. To overcome this challenge, we present a method that directly estimates signal timing plan parameters using high-resolution, event-based data from traffic signal controllers. The proposed method extracts key parameters, including cycle length, offset, phase sequence, coordinated phases, phase-specific minimum and maximum green durations, vehicle extensions, and splits under coordination. A rule-based deterministic signal timing reconstruction algorithm based on traffic signal operation rules, such as those outlined in the Signal Timing Manual, is developed and validated. We evaluate this method, which uses high-resolution controller event logs and verified signal timing plans, on 94 signalized intersections in Nashville, Tennessee, demonstrating their ability to generate accurate, simulation-ready signal timing plans for tools such as SUMO and Vissim.

Saroj, Abhilasha [ORNL] (ORCID:0000000191178063)↗
DOE OSTI2021

Dynamic spatial progression of isolated lithium during battery operations

The increasing demand for next-generation energy storage systems necessitates the development of high-performance lithium batteries. Unfortunately, current Li anodes exhibit rapid capacity decay and a short cycle life, owing to the continuous generation of solid electrolyte interface and isolated Li (i-Li). The formation of i-Li during the nonuniform dissolution of Li dendrites leads to a substantial capacity loss in lithium batteries under most testing conditions. Because i-Li loses electrical connection with the current collector, it has been considered electrochemically inactive or ‘dead’ in batteries. In this work, contradicting this commonly accepted presumption, we show that i-Li is highly responsive to battery operations, owing to its dynamic polarization to the electric field in the electrolyte. Simultaneous Li deposition and dissolution occurs on two ends of the i-Li, leading to its spatial progression toward the cathode (anode) during charge (discharge). Revealed by our simulation results, the progression rate of i-Li is mainly affected by its length, orientation and the applied current density. Moreover, we successfully demonstrate the recovery of i-Li in Cu–Li cells with >100% Coulombic efficiency and realize LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC)–Li full cells with extended cycle life.

25 ENERGY STORAGE↗
DOE OSTI2020

Impact of Dispersion Solvent on Ionomer Thin Films and Membranes

Perfluorosulfonic acid (PFSA) ionomers are an important class of materials that many electrochemical devices rely on as their ion-conducting electrolyte. Often, PFSA films are prepared through solution-processing techniques. Previous research has demonstrated that the solvent environment affects PFSA dispersion conformation, but it is not clear to what extent (if at all) these conformational effects persist for thin films and membranes upon casting, nor how dispersion solvent impacts film formation during the drying process. Here in this paper, we explore these questions by systematically examining the effect of Thin Film all length scales affected by dispersion solvent water and n-propanol mixtures on PFSA thin-film formation and structure, membrane structure, and resulting properties. Using a combination of in situ, time-resolved grazing incidence X-ray scattering and tender wide-angle X-ray scattering, it is shown that films prepared from high-water-concentration dispersions exhibit stronger interactions and arrangement upon drying, and possess larger network domain sizes than those prepared from low-water-concentration dispersions. These stronger interactions likely manifest in greater network connectivity, as evidenced by enhanced conductivity for membranes and decreased water uptake for thin films. Significantly, these solvent-induced differences persist even after thermal annealing. It is clear that the dispersion solvent choice is a critical parameter controlling PFSA nano- and mesoscale structure and presents an important dial with which to direct PFSA macroscale properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Diversity of genomic adaptations to the post‐fire environment in Pezizales fungi points to crosstalk between charcoal tolerance and sexual development

Summary Wildfires drastically impact the soil environment, altering the soil organic matter, forming pyrolyzed compounds, and markedly reducing the diversity of microorganisms. Pyrophilous fungi, especially the species from the orders Pezizales and Agaricales, are fire‐responsive fungal colonizers of post‐fire soil that have historically been found fruiting on burned soil and thus may encode mechanisms of processing these compounds in their genomes. Pyrophilous fungi are diverse. In this work, we explored this diversity and sequenced six new genomes of pyrophilous Pezizales fungi isolated after the 2013 Rim Fire near Yosemite Park in California, USA: Pyronema domesticum , Pyronema omphalodes , Tricharina praecox , Geopyxis carbonaria , Morchella snyderi , and Peziza echinospora . A comparative genomics analysis revealed the enrichment of gene families involved in responses to stress and the degradation of pyrolyzed organic matter. In addition, we found that both protein sequence lengths and G + C content in the third base of codons (GC3) in pyrophilous fungi fall between those in mesophilic/nonpyrophilous and thermophilic fungi. A comparative transcriptome analysis of P. domesticum under two conditions – growing on charcoal, and during sexual development – identified modules of genes that are co‐expressed in the charcoal and light‐induced sexual development conditions. In addition, environmental sensors such as transcription factors STE12, LreA, LreB, VosA, and EsdC were upregulated in the charcoal condition. Taken together, these results highlight genomic adaptations of pyrophilous fungi and indicate a potential connection between charcoal tolerance and fruiting body formation in P. domesticum .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Chemo-Mechanically Driven In Situ Hierarchical Structure Formation in Mixed Conductors (Final Technical Report)

This document is the Final Technical Report for the Early Career project DE-SC0018963. Essential materials for energy technologies tend to exhibit “hierarchical” functions – they perform multiple, inter-related tasks at different locations, across disparate length and time scales. To best support this heterogeneous function, there is a fundamental need to understand and direct formation of corresponding tailored hierarchical architectures. In particular, a wide variety of applications, from energy conversion and storage to sensing and gas separation, rely on oxide mixed ionic and electronic conductors (MIECs). These critical ceramic materials catalyze reactions at their surfaces and selectively transport both ionic and electronic species in the bulk. Ideally, MIECs should adopt hierarchical structures with 1) high surface areas, 2) surface compositions exhibiting high catalytic activity, and 3) microstructural connectivity in the direction needed for fast mass and charge transport. In practice, however, MIECs.

08 HYDROGEN↗
DOE OSTI2022

Relative permeability as a stationary process: Energy fluctuations in immiscible displacement

Relative permeability is commonly used to model immiscible fluid flow through porous materials. In this work, we derive the relative permeability relationship from conservation of energy, assuming that the system to be non-ergodic at large length scales and relying on averaging in both space and time to homogenize the behavior. Explicit criteria are obtained to define stationary conditions: (1) there can be no net change for extensive measures of the system state over the time averaging interval; (2) the net energy inputs into the system are zero, meaning that the net rate of work done on the system must balance with the heat removed; and (3) there is no net work performed due to the contribution of internal energy fluctuations. Results are then evaluated based on direct numerical simulation. Dynamic connectivity is observed during steady-state flow, which is quantitatively assessed based the Euler characteristic. We show that even during steady-state flow at low capillary number ([Formula: see text]), typical flow processes will explore multiple connectivity states. The residence time for each connectivity state is captured based on the time-and-space average. The distribution for energy fluctuations is shown to be multi-modal and non-Gaussian when terms are considered independently. However, we demonstrate that their sum is zero. Given an appropriate choice of the thermodynamic driving force, we show that the conventional relative permeability relationship is sufficient to model the energy dissipation in systems with complex pore-scale dynamics that routinely alter the structure of fluid connected pathways.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Carbon nanotube coated metal mesh: Bridging nanoscale and macroscale

A novel hybrid structure has been developed by growing carbon nanotubes (CNTs) on a metal mesh that functions as a literally unlimitedly extendable backbone. This hybrid material structure provides a new approach of extending CNTs’ advantageous properties such as ultrahigh thermal and electrical conductivities, high sensitivity to gases, and distinctive wettability for different liquids with chemical inertness to macroscale—otherwise available only in nano- and microscales. In this feasibility work, CNTs were grown on a Type 316 stainless steel (SS) mesh by self-catalytical chemical vapor deposition (CVD) without the need of an externally added catalyst or catalyst support. For the radially aligned and entangled CNT forest on the SS mesh, the average CNT diameter is around 50 nm, while the length varies from 20 to 25 µm. High-resolution transmission electron microscopy analysis revealed the multiwall structure of the CNTs with >30 rolled-up graphitic sheets. Raman spectra of the CNTs showed a dominant G band, indicating a well-ordered graphitic nanostructure. Being highly hydrophobic with a water contact angle of ∼145° and oleophilic, the CNT-coated SS mesh could be used in fluid separation and organic contaminant removal from water. Moreover, CNTs are recognized for their exceptional thermal conductivity and the CNT-coated mesh offers a supportive structure with directly connected CNTs for efficient heat transfer. Proof of concept has been achieved for the CNT-coated mesh’s potentials as a liquid filter and an thermal interface material (TIM). Specifically, the CNT-coated mesh demonstrated the capability of capturing water from a water-organic mixture with a 100 % efficiency while allowing organic liquids to pass through the filter. Furthermore, when used as a TIM, the CNT-coated mesh reduced the interfacial thermal impedance by >30 %.

Carbon nanotubes (CNTS)↗
DOE OSTI2020

The emergence of small-scale self-affine surface roughness from deformation

Most natural and man-made surfaces appear to be rough on many length scales. There is presently no unifying theory of the origin of roughness or the self-affine nature of surface topography. One likely contributor to the formation of roughness is deformation, which underlies many processes that shape surfaces such as machining, fracture, and wear. Using molecular dynamics, we simulate the biaxial compression of single-crystal Au, the high-entropy alloy Ni 36.67 Co 30 Fe 16.67 Ti 16.67 , and amorphous Cu 50 Zr 50 and show that even surfaces of homogeneous materials develop a self-affine structure. By characterizing subsurface deformation, we connect the self-affinity of the surface to the spatial correlation of deformation events occurring within the bulk and present scaling relations for the evolution of roughness with strain. These results open routes toward interpreting and engineering roughness profiles.

42 ENGINEERING↗
DOE OSTI2025

Beyond fragmented dopant dynamics in quantum spin lattices: Robust localization and non-Gaussian diffusion

The motion of dopants in magnetic spin lattices has received tremendous attention for at least four decades due to its connection to high-temperature superconductivity. Despite these efforts, we lack a complete understanding of their behavior, especially out of the equilibrium and at nonzero temperatures. In this paper, we take a significant step towards a much deeper understanding based on state-of-the-art matrix-product-state calculations. In particular, we investigate the nonequilibrium dynamics of a dopant in two-leg 𝑡−𝐽 ladders with antiferromagnetic XXZ spin interactions. In the Ising limit, we find that the dopant is localized for all investigated nonzero temperatures due to an emergent disordered potential, with a localization length controlled by the underlying correlation length of the spin lattice, which increases exponentially with decreasing temperature. The dopant, hereby, only delocalizes asymptotically in the zero temperature limit. This greatly generalizes the localization effect discovered recently in Hilbert space fragmented models [Phys. Rev. Res. 6, 023325 (2024), SciPost Phys. Core 7, 054 (2024)]. In the presence of spin-exchange processes at rate 𝛼, the dopant diffuses with a diffusion coefficient, 𝐷 ℎ , depending nonmonotonically on 𝛼. It initially increases linearly as 𝐷 ℎ ∝ 𝛼 for 𝛼 ≪ 1 before dropping off as 𝛼 −1 for 𝛼 > 1. Moreover, we show that the underlying spin dynamics at infinite temperature behaves qualitatively the same, albeit with important quantitative differences. We substantiate these findings by showing that the dynamics features self-similar scaling behavior, which strongly deviates from the Gaussian behavior of regular diffusion, especially for weak spin exchange. Finally, we show that the diffusion coefficient 𝐷 ℎ follows an Arrhenius relation at high temperatures, whereby it is exponentially suppressed upon cooling.

Anomalous diffusion↗
DOE OSTI2020

Movement of Cracked Silicon Solar Cells During Module Temperature Changes

Cracks in crystalline silicon solar cells can lead to substantial power loss. While the cells' metal contacts can initially bridge these cracks and maintain electrical connections, the bridges are damaged by mechanical loads, including those due to temperature changes. We investigated the metallization bridges that form over cracks in encapsulated silicon solar cells. Microscopic characterization showed that the crack in the silicon can immediately propagate through the metal grid, but the grid can maintain electrical contact once the load is removed. We also quantified the movement of the cell fragments separated by a crack as a function of temperature. Cell fragments are free to move diagonally and to rotate, so the change in gap across the crack during a temperature change varies along the length of the crack. In one sample, we showed that a 10 degrees C temperature change, causing a 2 um increase in the separation of cell fragments, was sufficient to cause a reversible electrical disconnection of metallization bridging a crack.

14 SOLAR ENERGY↗
DOE OSTI2020

BCS-BEC crossover in a (t 2g ) 4 excitonic magnet

The condensation of spin-orbit-induced excitons in t 2 g 4 electronic systems is attracting considerable attention. At large Hubbard U , antiferromagnetism was proposed to emerge from the Bose-Einstein Condensation (BEC) of triplons ( J eff = 1 ). Furthermore, we show that even at intermediate U regimes, the spin-orbit exciton condensation is possible leading also to staggered magnetic order. The canonical electron-hole excitations (excitons) transform into local triplon excitations at large U , and this BEC strong coupling regime is smoothly connected to the intermediate U excitonic insulator region. We solved the degenerate three-orbital Hubbard model with spin-orbit coupling ( λ ) in one dimension using the density matrix renormalization group, while in two dimensions we use the Hartree-Fock approximation (HFA). Employing these techniques, we provide the full λ versus U phase diagrams for both one- and two-dimensional lattices. Our main result is that at intermediate Hubbard U , increasing λ at fixed U the system transitions from an incommensurate spin-density-wave metal to a Bardeen-Cooper-Schrieffer (BCS) excitonic insulator, with coherence length r coh of O ( a ) and O ( 10 a ) in 1 d and 2 d , respectively, with a being the lattice spacing. Further increasing λ , the system eventually crosses over to the BEC limit (with r coh ≪ a ).

1-dimensional systems↗
DOE OSTI2021

Structure and Oxygen Evolution Activity of β-NiOOH: Where Are the Protons?

Ni oxides and oxyhydroxides (NiO x ) have been studied for a long time as cathode materials for alkaline batteries and electrocatalysts for the oxygen evolution reaction (OER). Yet, understanding of the connection between their atomic and electronic structures and electrochemical performance or stability is still incomplete. In this work, we use first-principles density functional theory (DFT) calculations to revisit the structure, electronic properties, and OER activity of β-NiOOH, the catalytically active phase of NiO x . Following extensive DFTbased screening, we identify a hitherto overlooked structure characterized by a uniform distribution of H atoms on the NiO 2 layers. All the Ni 3+ cations in this structure exhibit an identical t g 6 e g 1 electronic configuration with an occupied 3d z2 orbital. Comparison of the calculated bond lengths with extended X-ray absorption fine structure (EXAFS) data unequivocally supports this structure relative to all other low-energy configurations. Based on this structure, we uncover and detail defect-dominated OER mechanisms on the basal β-NiOOH (001) surface, with overpotentials as low as 0.39 V. The present results should provide a valuable contribution to ongoing efforts for understanding and developing enhanced transition-metal hydroxide catalysts for the OER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗