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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

Stiffness anisotropy coordinates supracellular contractility driving long-range myotube-ECM alignment

The ability of cells to organize into tissues with proper structure and function requires the effective coordination of proliferation, migration, polarization, and differentiation across length scales. Skeletal muscle is innately anisotropic; however, few biomaterials can emulate mechanical anisotropy to determine its influence on tissue patterning without introducing confounding topography. Here, we demonstrate that substrate stiffness anisotropy coordinates contractility-driven collective cellular dynamics resulting in C2C12 myotube alignment over millimeter-scale distances. When cultured on mechanically anisotropic liquid crystalline polymer networks (LCNs) lacking topography, C2C12 myoblasts collectively polarize in the stiffest direction. Cellular coordination is amplified through reciprocal cell-ECM dynamics that emerge during fusion, driving global myotube-ECM ordering. Conversely, myotube alignment was restricted to small local domains with no directional preference on mechanically isotropic LCNs of the same chemical formulation. These findings provide valuable insights for designing biomaterials that mimic anisotropic microenvironments and underscore the importance of stiffness anisotropy in orchestrating tissue morphogenesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Charge Tethering Drives Intermediate-Range Order and Slow Dynamics in Zwitterionic Liquids

We have synthesized and characterized a family of zwitterionic liquids (ZwLs) based on the poly(ethylene oxide) imidazolium cation and the alkyl sulfonate anion. To better rationalize ZwLs′ structural behavior and networkforming properties, we have computationally studied them in contrast to isostructural but chemically untethered ionic liquid (IL) analogues. Perhaps surprisingly, it is the molecular liquids and not the ILs that show the most selfassembly and intermediate-range order associated with scattering prepeaks; the ZwLs display also the slowest dynamics. This is consistent with prior work showing the importance of networks in considering the viscoelastic relaxation of liquids. We find that, because of their significantly large molecular dipoles, these zwitterions are versatile network-building blocks that result in highly viscous liquids. From a structural perspective, networks in these ZwLs sit somewhere in between what would be true chemical connectivity and the Coulombic networks observed in ionic liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Quantitative Evaluation of Autonomous Driving in CARLA

There has been a great deal of recent advancements in end-to-end imitation and reinforcement learning for self-driving vehicles. Despite this, there is a severe lack of standardized metrics for evaluating the performance of autonomous self-driving agents. Existing metrics are generally lacking in their ability to capture a wide range of driving behaviors and compare the severity of different failure cases. In this work, we introduce the Quantitative Evaluation for Driving metric, or QED, which assigns a quantitative score from 0-100 that captures the quality of driving for any driving agent. Our QED metric assesses different aspects of driving behavior including the ability to stay in the center of the lane, avoid weaving and erratic behavior, follow the speed limit, and avoid collisions, and it can be used under a wide range of driving scenarios. To show the effectiveness of our QED metric, we compare the scores generated by QED against scores assigned by human evaluators on a total of 30 different drivers and 6 different towns in the CARLA driving simulator. In ``easy'' evaluation scenarios, where it is relatively straightforward to distinguish better drivers from worse drivers, QED attains an average Pearson correlation of 0.96 and average Spearman correlation of 0.97 when compared against human evaluators. In ``hard'' evaluation scenarios, where it is far more ambiguous how to rank/score different types of bad driving behavior, QED attains an average Pearson correlation of 0.82 and average Spearman correlation of 0.75 when compared against human evaluators, which are both slighter higher than when we compare human evaluators against each other. While QED may not capture every characteristic that defines good driving, we consider it an important foundation for reproducibility and standardization in the community.

Gao, Shang↗
DOE OSTI2023

Simulating and Optimizing Quantum State Transport

The goal of this project was to produce an accurate simulator of the “pitch and catch” process of sending quantum states between SRF cavities, and to find a method for optimizing the control pumps. We developed a program in C++ to integrate the equations of motion with high speed and precision, and used this as a basis for finding an optimal control function to maximize the state transfer efficiency. To demonstrate this we have shown an example of an optimal drive function and the resulting system dynamics, as well as a heat map of the cost function for a range of drive amplitudes.

Weston, Jacob↗
DOE OSTI2025

Directional locking and hysteresis in stripe- and bubble-forming systems on one-dimensional periodic substrates with a rotating drive

We examine the dynamics of a two-dimensional stripe, bubble, and crystal forming system interacting with a periodic one-dimensional substrate under an applied drive that is rotated with respect to the substrate periodicity direction 𝑥. We find that the stripes remain strongly directionally locked to the 𝑥 direction for an extended range of drives before undergoing motion parallel to the drive. In some cases, the stripes break apart at the unlocking transition, but they can dynamically reform into stripes aligned perpendicular to the 𝑥 direction, producing hysteresis in the directional locking and unlocking transitions. In contrast, moving anisotropic crystal and bubble phases exhibit weaker directional locking and reduced or no hysteresis. The hysteresis occurs in regimes where the particle rearrangements occur and is most pronounced near the stripe phase. In conclusion, we also show that for varied substrate strength, substrate spacing, and particle density, a number of novel dynamical patterns can form that include a combination of stripe, bubble, and crystal morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Assessment of dynamic-screw-pinch-driven, current-scaled MagLIF target implosion performance using 3D magnetohydrodynamic simulations

Analytic studies and two-dimensional “clean” radiation-magnetohydrodynamic (rad-MHD) simulations employing dynamical similarity driver-target scaling prescriptions [Ruiz et al., Phys. Plasmas 30, 032708 (2023)] suggest that Magnetized Liner Inertial Fusion (MagLIF) target implosions can scale to > 10 MJ DT fusion yields when peak drive current is increased beyond 60 MA. We present results from three-dimensional (3D) rad-MHD simulations of similarity-scaled MagLIF target implosions at peak drive currents ranging from 15 to 40 MA. Simulations in this study suggest that magneto-Rayleigh–Taylor instability (MRTI) growth and feedthrough to the fuel region are more severe at higher drive current scales, which reduces the fusion yield compared to prior analytic and 2D clean simulation predictions. In contrast to standard MagLIF, simulations of current-scaled MagLIF target implosions driven by a dynamic screw pinch (DSP) demonstrate reduced MRTI feedthrough and greater fuel magnetization, resulting in improved thermonuclear performance and enhanced performance scaling with peak drive current. DSP drive enables additional scaling of the liner mass to increase liner radius but maintain implosion time, resulting in higher implosion velocities at the expense of increased susceptibility to MRTI. We present a current- and mass-scaled simulated DSP-MagLIF target implosion at the ∼ 40 MA peak current level that produces ignition scale performance, demonstrating a burn-averaged Lawson ignition parameter above unity and DT fusion yield above 1 MJ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Real-World Driving Features for Identifying Intelligent Driver Model Parameters

Driver behavior models play a significant role in representing different driving styles and the associated relationships with traffic patterns and vehicle energy consumption in simulation studies. The models often serve as a proxy for baseline human driving when assessing energy-saving strategies that alter vehicle velocity. Such models are especially important in connectivity-enabled energy-saving strategy research because they can easily adapt to changing driving conditions like posted speed limits or change in traffic light state. While numerous driver models exist, parametric driver models provide the flexibility required to represent variability in real-world driving through different combinations of model parameters. These model parameters must be informed by a representative set of parameter values for the driver model to adequately represent a real-world driver. It stands to reason that determining the parameter values from real-world driving data would serve the purpose of representing a real-world driver. Although the published literature is replete with techniques and consequences of using real-world driving data to determine parameter values for parametric driver models, none have explored them in the context of using shorter driving features where the parameter values may change over the course of a single trip for the same driver. In this study we consider the “intelligent driver model” (IDM) as our driver behavior model and use real-world driving data from the Transportation Secure Data Center (TSDC) maintained at the National Renewable Energy Laboratory (NREL). The TSDC includes real-world travel data from across the United States, from which NREL has created a wide range of driving routes consisting of road features such as speed limits, stop locations, and turn locations. The real-world driving data are categorized into different driving regimes and extracted into driving features. The driving features are then used to calibrate the parameter values for the IDM. The distribution of the parameters and the relationships among them are reported. The insights obtained from this study enable judicious usage of IDM or similar parametric driver models to represent baseline human driver behavior in simulations.

27 ARPA - Advanced Research Projects Agency-Energy↗
DOE OSTI2021

Real-World Driving Features for Identifying Intelligent Driver Model Parameters: Preprint

Driver behavior models play a significant role in representing different driving styles and the associated relationships with traffic patterns and vehicle energy consumption in simulation studies. The models often serve as a proxy for baseline human driving when assessing energy-saving strategies that alter vehicle velocity. Such models are especially important in connectivity-enabled energy-saving strategy research because they can easily adapt to changing driving conditions like posted speed limits or change in traffic light state. While numerous driver models exist, parametric driver models provide the flexibility required to represent variability in real-world driving through different combinations of model parameters. These model parameters must be informed by a representative set of parameter values for the driver model to adequately represent a real-world driver. It stands to reason that determining the parameter values from real-world driving data would serve the purpose of representing a real-world driver. While the published literature is replete with techniques and consequences of using real-world driving data to determine parameter values for parametric driver models, none have explored them in the context of using shorter driving features where the parameter values may change over the course of a single trip for the same driver. In this study we consider the “Intelligent Driver Model” (IDM) as the driver behavior model to explore and real-world driving data from the Transportation Secure Data Center (TSDC) maintained at the National Renewable Energy Laboratory (NREL). The TSDC includes real-world travel data from across the United States, from which NREL has created a wide range of driving routes consisting of road features such as speed limits, stop locations and turn locations. The real-world driving data are categorized into different driving regimes and extracted into driving features. The driving features are then used to calibrate the parameter values for the IDM. The distribution of the parameters and the relationships among them are reported. The insights obtained from this study enable judicious usage of IDM or similar parametric driver models to represent baseline human driver behavior in simulations.

27 ARPA - Advanced Research Projects Agency-Energy↗
DOE OSTI2025

Radiation drive designed to extend the pressure ranges measured in Gbar equation of state experiments at the National Ignition Facility

We present the design and demonstration of a Shock-Strengthening hohlraum radiation temperature drive in the Gbar experimental platform at the National Ignition Facility intended to increase the pressure range measured in a single experiment. Previously published experiments by Döppner et al. measured the equation of state in polystyrene from 25 to 60 Mbar. Recent experimental data of the Shock-Strengthening drive initially demonstrated a much larger pressure range from 15 to 110 Mbar using the same peak radiation temperature and experimental platform. The Shock-Strengthening drive starts with a low temperature foot that launches a weak shock into the sample and is followed by a continuous increase in radiation temperature to strengthen the leading shock. The additional strengthening increases the pressure within the sample beyond what is achievable by convergence alone. Design features of the Shock-Strengthening drive and accompanying radiation hydrodynamics simulations are used to illustrate the method by which the pressure range is increased from previous experiments. This method of modifying the radiation temperature drive can be used on the Gbar platform to significantly increase the range for equation of state data collected in a single experiment for many materials.

Physics - Plasma physics↗
DOE OSTI2022

X-ray diffraction from shock driven Sn microjets

Here, in situ x-ray diffraction was performed on shock-generated microjets composed of Sn and Sn–4Ag. Under low pressure drives (~21 GPa), a significant fraction of the jet volume was found to be in the β-Sn phase, and these crystallites were much smaller than the initial grain size of the material. Significant quantities of amorphous (molten) material were observed for higher drive pressures (~25–35 GPa). The extent of melting at these pressures was greater than would be predicted for uniaxial shock loading. Diffraction patterns from the Sn–4Ag alloy showed a peak that is consistent with the expected Ag 3 Sn intermetallic phase. This peak remained evident under drive conditions where the sample was otherwise fully amorphous. This indicates a slushy or a mixed phase of liquid Sn and solid Ag 3 Sn. Given the eutectic character of this alloy, this observation is attributed to a kinetic limitation on the dissolution of Ag 3 Sn. This implies that a much broader range of drive conditions will lead to mixed phase jets and ejecta than would be predicted from the equilibrium melt boundary of such alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Driving Force Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes

Here, we investigate the thermodynamic driving-force dependences of photoinduced charge separation (CS) and subsequent charge transfer dynamics in single-walled carbon nanotube (SWNT)–perylenediimide (PDI) donor–acceptor (D–A) superstructures. Pump–probe spectroscopy reveals that [SWNT (•+)n ]-(PDI –• ) n CS states form on an ∼100 fs time scale following photoexcitation; these dynamics are invariant across an ∼400 mV driving force range, indicating that SWNT hole polaron formation time scales are determined by nanotube lattice and solvent relaxation. These CS states feature SWNT hole polarons adjacent to (geminate) and nearby (nongeminate) PDI radical anions. Analysis of the free energy dependence for charge recombination (CR) of [SWNT •+ ] geminate -(PDI –• ) CS states highlights an ∼2 meV value for D–A electronic coupling (HAB) and ∼0.93 eV for the total reorganization energy (λ T ). A corresponding driving force dependence of the CR dynamics for [SWNT •+ ] nongeminate -(PDI –• ) CS states indicates a diminished H AB value (∼0.6 meV) and a larger λ T (∼1.1 eV), consistent with larger transfer distances. SWNT excitons that persist following photoinduced CS drive photooxidation of PDI –• components of [SWNT (•+)n ]-(PDI –• ) n CS states ( 1 SWNT* + PDI •– → PDI + SWNT •– ); this reaction manifests a significantly reduced λ T value (∼0.67 eV) as the initially prepared SWNT reduced state bears the character of a conduction band injected electron ([SWNT •– ] CB ). This reaction thus gives rise to relaxed, nongeminate SWNT electron and hole polarons on the same nanotube; these polarons react on a 10 2 ps time scale independent of the electronic structure of these SWNT-PDI superstructures.

anions↗
DOE OSTI2023

Soliton motion induced along ferromagnetic skyrmion chains in chiral thin nanotracks

Using atomistic magnetic simulations we investigate the soliton motion along a pinned skyrmion chain containing an interstitial skyrmion. We find that the soliton can exhibit stable motion along the chain without a skyrmion Hall effect for an extended range of drives. Under a constant drive the solitons have a constant velocity. We also measure the skyrmion velocity–current curves and identify the signatures of different phases including a pinned phase, stable soliton motion, and quasi-free motion at higher drives where all of the skyrmions depin from the pinning centers and move along the rigid wall. In the quasi-free motion regime, the velocity is oscillatory due to the motion of the skyrmions over the pinning sites. For increasing pinning strength, the onset of soliton motion shifts to higher values of current density. We also find that for stronger pinning, the characteristic velocity–current shape is affected by the annihilation of single or multiple skyrmions in the drive interval over which the soliton motion occurs. Our results indicate that stable skyrmion soliton motion is possible and that the solitons could be used as information carriers instead of the skyrmions themselves for technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mean-Field Ring Polymer Rates Using a Population Dividing Surface

Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to model a nonadiabatic state-to-state reaction accurately, the dividing surface must be chosen to explicitly sample kinked ring polymer configurations where at least one bead is in a different electronic state than the others. Building on this, we introduce a population difference coordinate and a kink-constrained dividing surface, and we test the accuracy of the resulting mean-field rate theory on a series of bilinear coupling model systems. Here, we demonstrate that this new MF-RPMD rate approach is efficient to implement and quantitatively accurate for models over a wide range of driving forces, coupling strengths, and temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Electron Transfer Theory Elucidates the Hidden Role Played by Triethylamine and Triethanolamine during Photocatalysis

Triethylamine (TEA) and triethanolamine (TEOA) are renowned, in part, for their ability to reductively quench excited states by outer-sphere electron transfer with vast and still growing applications as sacrificial electron donors for photocatalytic systems. Upon amine oxidation, the resulting TEA •+ and TEOA •+ radical cations undergo proton transfer (or hydrogen atom transfer), resulting in the formation of a chemical reductant that has an α-carbon centered radical adjacent to the nitrogen center (TEA • and TEOA • ). In this contribution, we have electrochemically and spectroscopically characterized a set of electron acceptors which, upon accepting an electron, are a series of photocatalysts, [ReCl(R 1 R 2 -bpy)(CO) 3 ] •– , where R 1 and R 2 are electron-donating and electron-withdrawing groups in the 4,4′- and 5,5′-positions on the bipyridyl ligand. Here, we substantiated the formation of the electron donors, TE(O)A • , by spin trapping electron paramagnetic resonance spectroscopy, where TE(O)A • reacts with 2,4,6-tri-tert-butylnitrosobenzene to generate N-centered and O-centered radical adducts. Having established the chemical behaviors of the electron acceptors and donors individually, the electron transfer rate constants were determined across a 1.43 V range in driving force. The redox potential of TEA • was benchmarked to within ±80 mV on an absolute scale in V vs Fc + /Fc in CH 3 CN by using an empirical rate vs free-energy correlation, electron transfer theory, and density functional theory calculations. The equilibrium potentials for TEA • and TEOA • were determined to be −1.98 V and −1.76 V, respectively. Based on the kinetic and thermochemical analysis presented for TEA • and TEOA • , these transient radicals can be broadly considered strong homogeneous chemical reductants within the wider context of photoredox potentials. Thus, this work clarifies a frequently unnoticed secondary function for these sacrificial electron donors during photocatalysis and rationalizes the possibility of a one-photon/two-electron conversion process that is dependent on the free-energy exchange between TE(O)A • and photocatalysts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Indefinite and bidirectional near-infrared nanocrystal photoswitching

Materials whose luminescence can be switched by optical stimulation drive technologies ranging from superresolution imaging, nanophotonics, and optical data storage, to targeted pharmacology, optogenetics, and chemical reactivity. Furthermore, these photoswitchable probes, including organic fluorophores and proteins, can be prone to photodegradation and often operate in the ultraviolet or visible spectral regions. Colloidal inorganic nanoparticles can offer improved stability, but the ability to switch emission bidirectionally, particularly with near-infrared (NIR) light, has not, to our knowledge, been reported in such systems. Here, we present two-way, NIR photoswitching of avalanching nanoparticles (ANPs), showing full optical control of upconverted emission using phototriggers in the NIR-I and NIR-II spectral regions useful for subsurface imaging. Employing single-step photodarkening and photobrightening, we demonstrate indefinite photoswitching of individual nanoparticles (more than 1,000 cycles over 7 h) in ambient or aqueous conditions without measurable photodegradation. Critical steps of the photoswitching mechanism are elucidated by modelling and by measuring the photon avalanche properties of single ANPs in both bright and dark states. Unlimited, reversible photoswitching of ANPs enables indefinitely rewritable two-dimensional and three-dimensional multilevel optical patterning of ANPs, as well as optical nanoscopy with sub-Å localization superresolution that allows us to distinguish individual ANPs within tightly packed clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electronic origin of reorganization energy in interfacial electron transfer

Electron transfer (ET) reactions underpin energy conversion and chemical transformations in both biological and a biological systems. The efficiency of any ET process relies on achieving a desired ET rate within an optimal driving force range. Marcus theory provides a microscopic framework for understanding the activation free energy—and therefore the rate—of ET in terms of a key parameter: the reorganization energy. For electrified solid–liquid interfaces, it has long been conventionally understood that only factors in the electrolyte phase are responsible for determining the reorganization energy and that the electronic density of states (DOS) of the electrode only serves to dictate the number of thermally accessible channels for ET. Here we show instead that the electrode DOS plays a central role in governing the reorganization energy, far outweighing its conventionally assumed role. Using atomically layered heterostructures, we tune the DOS of graphene and measure outer-sphere ET kinetics. We find the ensuing variation in ET rate arises from strong modulation in a reorganization energy associated with image potential localization in the electrode. Here we redefine the traditional paradigm of heterogeneous ET kinetics, revealing a deeper role of the electrode electronic structure in interfacial reactivity.

Electrochemistry↗
DOE OSTI2022

Highly ordered graphite (HOPG) to hexagonal diamond (lonsdaleite) phase transition observed on picosecond time scales using ultrafast x-ray diffraction

Here, the response of rapidly compressed highly oriented pyrolytic graphite (HOPG) normal to its basal plane was investigated at a pressure of ~80 GPa. Ultrafast x-ray diffraction using ~100 fs pulses at the Materials Under Extreme Conditions sector of the Linac Coherent Light Source was used to probe the changes in crystal structure resulting from picosecond timescale compression at laser drive energies ranging from 2.5 to 250 mJ. A phase transformation from HOPG to a highly textured hexagonal diamond structure is observed at the highest energy, followed by relaxation to a still highly oriented, but distorted graphite structure following release. We observe the formation of a highly oriented lonsdaleite within 20 ps, subsequent to compression. This suggests that a diffusionless martensitic mechanism may play a fundamental role in phase transition, as speculated in an early work on this system, and more recent static studies of diamonds formed in impact events.

58 GEOSCIENCES↗