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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 OSTI2020

Development of a directly driven multi-shell platform: Laser drive energetics

Simulations predict that directly driven multi-shell targets can provide a robust alternative to conventional high-convergence implosion concepts by coupling two to three times more energy into the final igniting thermonuclear fuel assembly than indirect-drive concepts. The three-shell directly driven Revolver concept [K. Molvig, M. J. Schmitt, B. J. Albright, E.S. Dodd, N.M. Hoffman, G.H. McCall, and S.D. Ramsey, Phys. Rev. Lett. 116, 255003 (2016)] utilizes a design that maximizes laser energy conversion into inward kinetic energy of the outermost ablator shell (~9%) while minimizing the DT fuel convergence (~9) to reduce the mixing of material from the innermost shell into the fuel. Inherent in this design concept is the use of 192 narrow beams (with a 1/e laser beam-to-capsule diameter ratio of 0.33) from the National Ignition Facility laser pointed in a polar direct drive laser configuration. In this paper, we demonstrate that low average laser intensity at the capsule surface (≤300 TW/cm 2 ) limits the measured laser backscatter, indicating that a greater amount of laser energy is coupled into the target. Omega experiments have been performed to determine the coupling of laser energy to the outermost shell of a scaled Revolver target (i.e., the ablator shell) by measuring capsule implosion trajectories and scattered-light fractions for two different drive configurations. Comparisons of simulated shell trajectory and velocity profiles with experimental data obtained from self-emission images show good agreement and are consistent with measured scattered light data. Furthermore, the low levels of scattered light measured are consistent with post-shot simulation results that show high hydro-coupling efficiency. These results strengthen the case for using narrow beams at low intensity to drive large ablator capsules for future direct-drive, multi-shell ignition concepts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb

Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bacterial microcompartments: tiny organelles with big potential

Organization of metabolic processes within the space of a cell is critical for the survival of many organisms. In bacteria, spatial organization is achieved via proteinaceous organelles called bacterial microcompartments, which encapsulate pathway enzymes, substrates, and co-factors to drive the safe and efficient metabolism of niche carbon sources. Microcompartments are self-assembled from shell proteins that encapsulate a core comprising various enzymes. Here, this review discusses how recent advances in understanding microcompartment structure and assembly have informed engineering efforts to repurpose compartments and compartment-based structures for non-native functions. These advances, both in understanding of the native structure and function of compartments, as well as in the engineering of new functions, will pave the way for the use of these structures in bacterial cell factories.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Plasma electron acceleration driven by a long-wave-infrared laser

Laser-driven plasma accelerators provide tabletop sources of relativistic electron bunches and femtosecond x-ray pulses, but usually require petawatt-class solid-state-laser pulses of wavelength λ L ~ 1 μm. Longer-λ L lasers can potentially accelerate higher-quality bunches, since they require less power to drive larger wakes in less dense plasma. Here, we report on a self-injecting plasma accelerator driven by a long-wave-infrared laser: a chirped-pulse-amplified CO 2 laser (λ L ≈ 10 μm). Through optical scattering experiments, we observed wakes that 4-ps CO 2 pulses with < 1/2 terawatt (TW) peak power drove in hydrogen plasma of electron density down to 4 × 10 17 cm –3 (1/100 atmospheric density) via a self-modulation (SM) instability. Shorter, more powerful CO 2 pulses drove wakes in plasma down to 3 × 10 16 cm –3 that captured and accelerated plasma electrons to relativistic energy. Collimated quasi-monoenergetic features in the electron output marked the onset of a transition from SM to bubble-regime acceleration, portending future higher-quality accelerators driven by yet shorter, more powerful pulses.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Atomic dynamics of gas-dependent oxide reducibility

Understanding oxide reduction is critical for advancing metal production, catalysis and energy technologies. Although carbon monoxide (CO) and hydrogen (H 2 ) are widely used reductants, the mechanisms by which they work are often presumed to be similar, both involving lattice oxygen removal. However, because of growing interest in replacing CO with H 2 to lower CO 2 emissions, distinguishing gas-specific reduction pathways is critical. Yet, capturing these atomic-scale processes under reactive gas and high-temperature conditions remains challenging. Here we use environmental transmission electron microscopy, which is capable of real-time, atomic-resolution imaging of gas–solid redox reactions to directly visualize the gas-dependent oxide reduction dynamics in NiO. We show that CO drives surface nucleation and the growth of metallic Ni islands, leading to self-limiting surface metallization. Conversely, H 2 activates a coupled surface-to-bulk transformation, where protons from dissociated H 2 infiltrate the oxide lattice to promote the inward migration of surface-generated oxygen vacancies and enabling bulk metallization. By contrast, oxygen vacancies formed by CO remain confined near the surface, where they rapidly form a metallic Ni layer that inhibits further reduction. Furthermore, these results reveal distinct atomistic pathways for CO and H 2 and provide insights that may guide metallurgical processes and catalyst design.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diagnosing hot-spot symmetry in surrogate ignition experiments via secondary DT-neutron spectroscopy at the NIF

The directional energy spectrum of neutrons generated from the in-flight fusion reaction of 1-MeV tritons contains information about the hot-spot symmetry. The National Ignition Facility (NIF) fields Symmetry Capsule (Symcap) implosions, which have historically measured the symmetry of the radiation, drive by measuring the hot-spot shape via x-ray self-emission. Symcaps are used to tune the hot-spot symmetry for ignition experiments at the NIF. This work shows the relationship between directional secondary DT-n spectra and x-ray imaging data for a large database of Symcap implosions. A correlation is observed between the relative widths of the DT-n spectra measured with nTOFs and the shape measured with x-ray imaging. A Monte Carlo model, which computes the directional secondary DT-n spectrum, is used to interpret the results. A comparison of the x-ray and secondary DT-n data with the Monte Carlo model indicates that 56% of the variance between the two datasets is explained by a P2 asymmetry. More advanced simulations using HYDRA suggest that the unaccounted variance is due to P1 and P4 asymmetries present in the hot spot. The comparison of secondary DT-n data and x-ray imaging data to the modeling shows the DT-n data contain important information that supplements current P2 measurements and contain new information about the P1 asymmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Fragment-based drug nanoaggregation reveals drivers of self-assembly

Drug nanoaggregates are particles that can deleteriously cause false positive results during drug screening efforts, but alternatively, they may be used to improve pharmacokinetics when developed for drug delivery purposes. The structural features of molecules that drive nanoaggregate formation remain elusive, however, and the prediction of intracellular aggregation and rational design of nanoaggregate-based carriers are still challenging. We investigate nanoaggregate self-assembly mechanisms using small molecule fragments to identify the critical molecular forces that contribute to self-assembly. We find that aromatic groups and hydrogen bond acceptors/donors are essential for nanoaggregate formation, suggesting that both π-π stacking and hydrogen bonding are drivers of nanoaggregation. We apply structure-assembly-relationship analysis to the drug sorafenib and discover that nanoaggregate formation can be predicted entirely using drug fragment substructures. We also find that drug nanoaggregates are stabilized in an amorphous core-shell structure. These findings demonstrate that rational design can address intracellular aggregation and pharmacologic/delivery challenges in conventional and fragment-based drug development processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Self‐Assembly of 0D/3D Perovskite Bi‐Layer from a Micro‐Emulsion Ink

Abstract 2D/3D bilayer perovskite synthesized using sequential deposition methods has shown effectiveness in enhancing the stability of perovskite solar devices. However, these approaches present several limitations such as uncontrolled chemical processes, disordered interfacial states, and microscale heterogeneities that can chemically, structurally, and electronically compromise the performance of solar modules. Here, this work demonstrates an emulsion‐based self‐assembly approach using natural lipid biomolecules in a nonionic solution system to form a 0D/3D bilayer structure. The new capping layer is composed of 0D‐entity nanoparticles of perovskite encapsulated by a hydrophobic lipid membrane, analogous to a cell structure, formed through a molecular self‐assembly process. This 0D layer provides a strong water repellent characteristics, optimum interface microstructure, and excellent homogeneity that drives significant enhancement in stability. Solar modules with a large active area of 70 cm 2 fabricated using films comprising of 0D/3D bilayer structure are found to show consistent efficiency of >19% for 2800 h of continuous illumination in the air (60% relative humidity). This emulsion‐based self‐assembly approach is expected to have a transformative impact on the design and development of stable perovskite‐based devices.

0D/3D bilayers↗
DOE OSTI2023

Spontaneous assembly of hierarchical phases

We report the grand promise of self-assembly is the creation of target nanostructures through spontaneous molecular organization, a process that is — in principle — simpler and more scalable than laborious top-down nanofabrication methods. Yet self-assembly faces a fundamental challenge: the structures that form thermodynamically tend to minimize surface area and maximize symmetry; the most readily-accessible structures are thus quite simple. Block copolymer (BCP) self-assembly, for example, takes advantage of the chemical incompatibility along a polymer backbone to drive local phase separation; frustrated assembly leads to a nanoscale morphology whose unit cell is dictated by chain architecture. Canonical BCPs (linear chains with two blocks) form alternating lamellae and hexagonally-packed cylinders in a straightforward manner; but more exotic phases require additional control, for example directing the assembly using external forces, such as shear or chemical templates. An elegant alternative is to use synthetic methods to design more sophisticated chain architectures, which may give rise to new morphologies. An outstanding challenge is to achieve morphological control without undue synthetic burden. Sun et al. now report in Nature Nanotechnology the design and synthesis of novel triblock copolymers that give rise to structural order at multiple length scales, thereby forming complex and hierarchical nanoscale phases.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Reconfiguring DNA Nanotube Architectures via Selective Regulation of Terminating Structures

Molecular assemblies inside cells often undergo structural reconfiguration in response to stimuli to alter their function. Adaptive reconfiguration of cytoskeletal networks, for example, enables cellular shape change, movement, and cargo transport and plays a key role in driving complex processes such as division and differentiation. The cellular cytoskeleton is a self-assembling polymer network composed of simple filaments, so reconfiguration often occurs through the rearrangement of its component filaments’ connectivities. DNA nanotubes have emerged as promising building blocks for constructing programmable synthetic analogs of cytoskeletal networks. Nucleating seeds can control when and where nanotubes grow and capping structures can bind nanotube ends to stop growth. Such seeding and capping structure, collectively called termini, can organize nanotubes into larger architectures. However, these structures cannot be selectively activated or inactivated in response to specific stimuli to rearrange nanotube architectures, a key property of cytoskeletal networks. Here we demonstrate how selective regulation of the binding affinity of DNA nanotube termini for DNA nanotube monomers or nanotube ends can direct the reconfiguration of nanotube architectures. Using DNA hybridization and strand displacement reactions that specifically activate or inactivate four orthogonal nanotube termini, we demonstrate that nanotube architectures can be reconfigured by selective addition or removal of unique termini. Lastly, we show how terminus activation could be a sensitive detector and amplifier of a DNA sequence signal. These results could enable the development of adaptive and multifunctional materials or diagnostic tools.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The nature and suppression strategies of interfacial reactions in all-solid-state batteries

Solid-state Li batteries are promising energy storage devices owing to their high safety and high theoretical energy density. However, the serious interfacial reaction between solid state electrolytes and cathodes deteriorates the battery performance, impeding the realization of long-term cyclability. The buried nature of the interphase layer presents a significant challenge in achieving a comprehensive understanding of the underlying interfacial reaction mechanisms. Herein, we systematically explore the interfacial reaction evolutions and interphase compositions and electronic properties between the popular oxide cathodes and sulfide solid electrolytes (SSEs). This includes analysis of the chemical and electrochemical reactions between cathodes/coatings and SSEs, as well as the electrochemical self-decomposition of SSEs by thermodynamic phase equilibrium analysis. Herein, we disclose that the driving force of the electrochemical reaction at the chemical potential of μ Li is much stronger than that of the chemical reaction, which dominates the interfacial reaction. Preventing the formation of an electronically conductive interphase is crucial in inhibiting the continuous interfacial degradation during long-term cycling, which can be achieved through the optimized combination of cathodes and SSEs, as well as the introduction of functional coatings between them. Based on these findings, the percentage of molar fraction ( f ) of electronically conductive species in the formed interphase is proposed as a key factor for indicating the interfacial stability for the first time. Furthermore, we propose a specific high-throughput screening scheme to filter the functional coating materials by comprehensively evaluating their functionality. The tiered screening identifies 48 coating materials with optimal properties. The work highlights the significant roles of rational coupling of the cathodes and SSEs, and optimizing interfacial coating materials for solid-state batteries. It opens new avenues for engineering an interphase with improved interfacial compatibility to realize long-term cyclability.

25 ENERGY STORAGE↗
DOE OSTI2025

Microstructure-Based Degradation Modeling in Solid Oxide Cells

The presentation is intended for a graduate class in Georgia Southern University taught by Dr. Hayri Sezer on electrochemistry, SOFC and Li ion battery. It summaries NETL's recent works on microstructure-based modeling of degradation in solid oxide cells. It covers the degradation mechanism of Ni coarsening, Ni migration and the build-up of oxygen partial pressure inside the electrolyte. The phase-field models developed for Ni coarsening and migration are reviewed and the results are compared to experiments in literature to examine different diffusion mechanisms (Ni self-diffusion, Ni(OH)2 diffusion in pores and Ni(OH) surface diffusion) and driving forces (Ni(OH)x concentration and Ni-YSZ contact angle change). It also demonstrates the developed model for oxygen partial pressure and shows that the predicted oxygen partial pressure can explain the Ni oxidation in the hydrogen electrode and crack growth on the electrolyte-oxygen electrode interface under certain operating conditions.

nickel coarsening↗
DOE OSTI2025

Tailoring multi-dimensional hierarchical self-assembly of metallacages through balancing non-covalent interactions

Despite advances in non-covalent interactions and complex self-assembly, precise control of multi-dimensional hierarchical self-assembly (HSA) from the molecular level to larger scales remains challenging. Herein, we designed and synthesized two rigid tetratopic ligands with multiple preset driving forces, and assembled them with Zn(II) ions to obtain metallacages SC6 and SC12 . Through balancing multiple non-covalent interactions, including metal–organic coordination, hydrophobic, and π–π interactions, SC6 can hierarchically self-assemble driven by a poor solvent, from one-dimensional nanowires to super-helical nanostructures via non-equilibrium self-assembly, progressing continuously with time and the increasing proportion of the poor solvent. However, for SC12 with enhanced hydrophobic interactions, two-dimensional monolayer nanogrids were formed by hierarchical self-assembly. Notably, these structures can be recycled back to primary metallacages through simple dissolution, highlighting their potential for efficient recycling and reuse. These results demonstrate that multi-dimensional hierarchical structures enable precise construction by balancing non-covalent interactions through a bottom-up self-assembly approach. This study provides deeper insight into the mechanisms of HSA and a promising strategy for the tailored creation of complex structures and sustainable porous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cannibalism's lingering imprint on the matter power spectrum

The early universe may have contained internally thermalized dark sectors that were decoupled from the Standard Model. In such scenarios, the relic dark thermal bath, composed of the lightest particle in the dark sector, can give rise to an epoch of early matter domination prior to Big Bang Nucleosynthesis, which has a potentially observable impact on the smallest dark matter structures. This lightest dark particle can easily and generically have number-changing self-interactions that give rise to “cannibal” behavior. We consider cosmologies where an initially sub-dominant cannibal species comes to temporarily drive the expansion of the universe, and we provide a simple map between the particle properties of the cannibal species and the key features of the enhanced dark matter perturbation growth in such cosmologies. Finally, we further demonstrate that cannibal self-interactions can determine the small-scale cutoff in the matter power spectrum even when the cannibal self-interactions freeze out prior to cannibal domination.

cosmological perturbation theory↗
DOE OSTI2022

Radiative pulsed L-mode operation in ARC-class reactors

Abstract A new ARC-class, highly-radiative, pulsed, L-mode, burning plasma scenario is developed and evaluated as a candidate for future tokamak reactors. Pulsed inductive operation alleviates the stringent current drive requirements of steady-state reactors, and operation in L-mode affords ELM-free access to ∼ 90 % core radiation fractions, significantly reducing the divertor power handling requirements. In this configuration the fusion power density can be maximized despite L-mode confinement by utilizing high-field to increase plasma densities and current. This allows us to obtain high gain in robust scenarios in compact devices with P fus > 1000 MW despite low confinement. We demonstrate the feasibility of such scenarios here; first by showing that they avoid violating 0D tokamak limits, and then by performing self-consistent integrated simulations of flattop operation including neoclassical and turbulent transport, magnetic equilibrium, and radiofrequency current drive models. Finally we examine the potential effect of introducing negative triangularity with a 0D model. Our results show high-field radiative pulsed L-mode scenarios are a promising alternative to the typical steady state advanced tokamak scenarios which have dominated tokamak reactor development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

An oscillatory network controlling self-renewal of skeletal muscle stem cells

The balance between proliferation and differentiation of muscle stem cells is tightly controlled, ensuring the maintenance of a cellular pool needed for muscle growth and repair. Muscle stem cells can proliferate, they can generate differentiating cells, or they self-renew to produce new stem cells. Notch signaling plays a crucial role in this process. Recent studies revealed that expression of the Notch effector HES1 oscillates in activated muscle stem cells. The oscillatory expression of HES1 periodically represses transcription from the genes encoding the myogenic transcription factor MYOD and the Notch ligand DLL1, thereby driving MYOD and DLL1 oscillations. This oscillatory network allows muscle progenitor cells and activated muscle stem cells to remain in a proliferative and ‘undecided’ state, in which they can either differentiate or self-renew. When HES1 is downregulated, MYOD oscillations become unstable and are replaced by sustained expression, which drives the cells into terminal differentiation. During development and regeneration, proliferating stem cells contact each other and the stability of the oscillatory expression depends on regular DLL1 inputs provided by neighboring cells. In such communities of cells that receive and provide Notch signals, the appropriate timing of DLL1 inputs is important, as sustained DLL1 cannot replace oscillatory DLL1. Thus, in cell communities, DLL1 oscillations ensure the appropriate balance between self-renewal and differentiation. In summary, oscillations in myogenic cells are an important example of dynamic gene expression determining cell fate.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Non‐Traditional Positively‐Biased Narrow‐Band Perovskite Single‐Crystal Photodetectors Enabled by Interfacial Engineering

Abstract The positive bias in theory narrows down the depletion region and thus results in significant charge injection, which should be detrimental to charge generation and collection performance for traditional photodetectors. Here, instead, it is found that the external quantum efficiency (EQE) is increased by more than 50 times when the photodetector is positively biased. A positive bias of +6 V drives ion migration of Br − and Cs + towards the anode and cathode, respectively, leading to self‐doping within bulk single crystals to form an advantageous p‐i‐n junction for better charge collection in the devices. Meanwhile, the injected holes are allowed to tunnel through the cesium lead bromide/fullerene interface to reach the cathode which also significantly contributes to the enhancement of EQE in the forward‐biased devices. The positively‐biased narrow‐band (full width at half maxima (FWHM) = 16 nm) photodetectors exhibit a specific detectivity of 6.5 × 10 10 Jones at 550 nm, along with the −3 dB cutoff frequency of 2776 Hz. By manipulating charge injection and ion migration using interfacial engineering, a class of non‐traditional, positively‐biased, and highly narrow‐band photodetectors is demonstrated, which offers an alternative design strategy for imaging, biosensing, automatic control, and optical communication.

Li, Junchi↗
DOE OSTI2023

Solar water splitting Pt-nanoparticle photosystem I thylakoid systems: Catalyst identification, location and oligomeric structure

In this study, photosynthetic conversion of light energy into chemical energy occurs in sheet-like membrane-bound compartments called thylakoids and is mediated by large integral membrane protein-pigment complexes called reaction centers (RCs). Oxygenic photosynthesis of higher plants, cyanobacteria and algae requires the symbiotic linking of two RCs, photosystem II (PSII) and photosystem I (PSI), to split water and assimilate carbon dioxide. Worldwide there is a large research investment in developing RC-based hybrids that utilize the highly evolved solar energy conversion capabilities of RCs to power catalytic reactions for solar fuel generation. Of particular interest is the solar-powered production of H 2 , a clean and renewable energy source that can replace carbonbased fossil fuels and help provide for ever-increasing global energy demands. Recently, we developed thylakoid membrane hybrids with abiotic catalysts and demonstrated that photosynthetic Z-scheme electron flow from the light-driven water oxidation at PSII can drive H 2 production from PSI. One of these hybrid systems was created by self-assembling Pt-nanoparticles (PtNPs) with the stromal subunits of PSI that extend beyond the membrane plane in both spinach and cyanobacterial thylakoids. Using PtNPs as site-specific probe molecules, we report the electron microscopic (EM) imaging of oligomeric structure, location and organization of PSI in thylakoid membranes and provide the first direct visualization of photosynthetic Z-scheme solar water-splitting biohybrids for clean H 2 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗