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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 37 records · Page 2

Crystal chemistry at high pressure

The chemistry we are taught in school, and we experience in our daily existence occurs at 1 atm. However, pressure spans an astounding 62 orders of magnitude in the Universe in going from the void of interstellar space to the crushing conditions at the center of a neutron star. The way in which pressure affects chemistry is important for Earth and planetary sciences, materials science, in understanding the extreme conditions experienced in nuclear explosions, and it may be key in addressing the future energy needs of our society. In this article we outline how the often neglected pressure variable affects chemistry, beginning from the way in which atomic energy levels are altered. This lays the foundation for understanding the unique crystal and electronic structures that emerge when matter is squeezed, as well as pressure’s effect on chemical reactivity. Finally, we give an overview of the main concepts behind conventional, or phonon-mediated, superconductivity, and describe how the pressure variable may be key in discovering and designing light-element based materials whose superconducting critical temperatures approach room temperature. Here, we discuss some of the main families of superconducting hydrides that have been predicted computationally, and the experimental successes in this exciting and rapidly developing field.

Chemical bonding↗

Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations

Spontaneous chemical reactivity at multivalent (Mg, Ca, Zn, Al) electrode surfaces is critical to solid electrolyte interphase (SEI) formation, and hence, directly affects the longevity of batteries. Here, we report an investigation of the reactivity of 0.5 M Mg(TFSI)2 in 1,2-dimethoxyethane (DME) solvent at a Mg(0001) surface using ab initio molecular dynamics (AIMD) simulations and detailed Bader charge analysis. Based on the simulations, the initial degradation reactions of the electrolyte strongly depend on the structure of the Mg(TFSI)2 species near the anode surface. At the surface, the dissociation of Mg(TFSI)2 species occurs via cleavage of the N-S bond for the solvent separated ion pair (SSIP) and via cleavage of the C-S bond for the contact ion pair (CIP) configuration. In the case of the CIP, both TFSI anions undergo spontaneous bond dissociation reactions to form atomic O, C, S, F, and N species adsorbed on the surface of the Mg anode. These products indicate that the initial SEI layer formed on the surface of the pristine Mg anode consists of a complex mixture of multiple components such as oxides, carbides, sulfides, fluorides, and nitrides. We believe that the atomic level insights gained from these simulations will lay the groundwork for the rational design of tailored and functional interphases that are critical for the success of multivalent battery technology.

Agarwal, Garvit↗

MultiSector Dynamics: Advancing the Science of Complex Adaptive Human-Earth Systems

The field of MultiSector Dynamics (MSD) explores the dynamics and co-evolutionary pathways of human and Earth systems with a focus on critical goods, services, and amenities delivered to people through interdependent sectors. This commentary lays out core definitions and concepts, identifies MSD science questions in the context of the current state of knowledge, and describes ongoing activities to expand capacities for open science, leverage revolutions in data and computing, and grow and diversify the MSD workforce. Central to our vision is the ambition of advancing the next generation of complex adaptive human-Earth systems science to better address interconnected risks, increase resilience, and improve sustainability. This will require convergent research and the integration of ideas and methods from multiple disciplines. Understanding the tradeoffs, synergies, and complexities that exist in coupled human-Earth systems is particularly important in the context of energy transitions and increased future shocks.

Reed, Patrick↗

The anisotropic nature of singlet fission in single crystalline organic semiconductors

The escalating global energy predicament implores for a revolutionary resolution—one that converts sunlight into electricity—holding the key to supreme conversion efficiency. This comprehensive review embarks on the exploration of the principle of generating multiple excitons per absorbed photon, a captivating concept that possesses the potential to redefine the fundamental confines of conversion efficiency, albeit its application remains limited in photovoltaic devices. At the nucleus of this phenomenon are two principal processes: multiple exciton generation (MEG) within quantum-confined environments, and singlet fission (SF) inside molecular crystals. The process of SF, characterized by the cleavage of a single photogenerated singlet exciton into two triplet excitons, holds promise to potentially amplify photon-to-electron conversion efficiency twofold, thereby laying the groundwork to challenge the detailed balance limit of solar cell efficiency. Our discourse primarily dissects the complex nature of SF in crystalline organic semiconductors, laying special emphasis on the anisotropic behavior of SF and the diffusion of the subsequent triplet excitons in single-crystalline polyacene organic semiconductors. We initiate this journey of discovery by elucidating the principles of MEG and SF, tracing their historical genesis, and scrutinizing the anisotropy of SF and the impact of quantum decoherence within the purview of functional mode electron transfer theory. We present an overview of prominent techniques deployed in investigating anisotropic SF in organic semiconductors, including femtosecond transient absorption microscopy and imaging as well as stimulated Raman scattering microscopies, and highlight recent breakthroughs linked with the anisotropic dimensions of Davydov splitting, Herzberg–Teller effects, SF, and triplet transport operations in single-crystalline polyacenes. Through this comprehensive analysis, our objective is to interweave the fundamental principles of anisotropic SF and triplet transport with the current frontiers of scientific discovery, providing inspiration and facilitating future ventures to harness the anisotropic attributes of organic semiconductor crystals in the design of pioneering photovoltaic and photonic devices.

Chemistry↗

Does the Presence of the Biological Control Agent, Hypena opulenta (Lepidoptera: Erebidae) on Swallow-Worts Deter Monarch Oviposition?

Abstract Invasive black and pale swallow-worts (Vincetoxicum nigrum (L.) Moench, and Vincetoxicum rossicum Kelopow), which are related to milkweeds, can act as ecological traps for monarch butterflies (Danaus plexippus L. (Lepidoptera: Nymphalidae)) as they lay eggs on them that fail to develop. A recently approved biological control agent against swallow-worts, Hypena opulenta Christoph, occupies the same feeding guild on swallow-worts as monarch larvae and could be perceived as a competitor to monarchs. We tested how the presence of this defoliating moth on swallow-worts may influence monarch host selection. In a two-year field experiment, we placed pale swallow-wort plants that were either infested with H. opulenta or noninfested as well as common milkweed (Asclepias syriaca L.), into monarch habitats to assess oviposition rates. In the laboratory, monarchs were either given a choice or not between milkweeds and black swallow-worts with or without H. opulenta. While monarchs strongly preferred common milkweed in the field, up to 25% of the eggs we observed were laid on pale swallow-wort, without preference for swallow-wort with (10.7%) or without (14.3%) H. opulenta. In laboratory choice and no-choice tests, monarchs did not lay any eggs on black swallow-wort, likely because of the long-term laboratory rearing on common milkweeds. Our results confirm that pale swallow-wort may act as an oviposition sink to monarchs in Michigan as well. Since the biological control program is still in its infancy, the nature of interactions between monarchs and H. opulenta may change as the biocontrol agent becomes more widespread.

54 ENVIRONMENTAL SCIENCES↗

Impact of Wildfires on Solar Generation, Reserves and Energy Prices

Wildfire seasons in the Western U.S. become more prolonged and intense in recent years bringing significant variability and uncertainty of solar generation. It greatly challenges the bulk power system and electricity market operation managed by California Independent System Operator (CAISO) as California leads both the wildfire records and the solar power integration. This study presents a screening-level analysis of the impact of wildfires on solar generation, operating reserve and energy prices applying historical real-world wildfire and market operation data. To the best of the authors knowledge, it is a first-of-its-kind study and will lay the foundation for market impact quantification and wildfire mitigation strategies design based on projected wildfire activities in future years.

electricity price↗

Evaluating isoprenol production using the IPP-bypass pathway in the oleaginous yeast Rhodosporidium toruloides

Background To strengthen the national energy supply, there is an increasing demand for domestically generated aviation fuels. Bio-derived advanced aviation fuels offer the opportunity to meet this domestic need while presenting a unique opportunity to investigate the production of novel aviation fuels. Isoprenol, a chemical precursor to such novel fuels, has been shown to be a biologically producible compound in model organisms, but its bio-producibility needs to be further explored in organisms more compatible with industrial bioproduction. Results In this work, we evaluate isoprenol production using the promising bioproduction yeast, Rhodosporidium toruloides. First, we show successful isoprenol production using the IPP-bypass pathways most successful in laboratory strains of E. coli and S. cerevisiae. Next, we demonstrate that increased flux through the mevalonate pathway only modestly increases isoprenol titers. Using proteomics, we identified a potential bottleneck in production at the final step in the IPP-bypass pathway and explored alternative enzymes for this step. Finally, the top three strains of R. toruloides were evaluated in sorghum hydrolysates generated using cholinium lysinate. Through this work, 93.1 mg/L of isoprenol was produced in mock medium and 27.3 mg/L in sorghum hydrolysates. Conclusion Together these results lay the foundation for future work for the production of isoprenol from bioproduction crops.

Advanced aviation fuel↗

Towards scalable dataframe systems

Dataframes are a popular abstraction to represent, prepare, and analyze data. Despite the remarkable success of dataframe libraries in R and Python, dataframes face performance issues even on moderately large datasets. Moreover, there is significant ambiguity regarding dataframe semantics. In this paper we lay out a vision and roadmap for scalable dataframe systems. To demonstrate the potential in this area, we report on our experience building Modin, a scaled-up implementation of the most widely-used and complex dataframe API today, Python's pandas. With pandas as a reference, we propose a simple data model and algebra for dataframes to ground discussion in the field. Given this foundation, we lay out an agenda of open research opportunities where the distinct features of dataframes will require extending the state of the art in many dimensions of data management. We discuss the implications of signature dataframe features including flexible schemas, ordering, row/column equivalence, and data/metadata fluidity, as well as the piecemeal, trial-and-error-based approach to interacting with dataframes.

97 MATHEMATICS AND COMPUTING↗

Pathways to Discovery in Astronomy and Astrophysics for the 2020s

We live in an extraordinary period of discovery in astronomy and astrophysics. Six Nobel Prizes have been awarded over the past decade alone for discoveries based on astronomical data (dark energy, gravitational waves, neutrino oscillations, the discovery of exoplanets, cosmology, and supermassive black holes). Many of the ambitious scientific visions of the 2010 New Worlds, New Horizons (Astro2010)1 decadal survey are being fulfilled, but momentum has only grown. We stand on the threshold of new endeavors that will transform not only our understanding of the universe and the processes and physical paradigms that govern it but also humanity’s place in it. This report of the Committee for a Decadal Survey on Astronomy and Astrophysics 2020 (Astro2020) proposes a broad, integrated plan for space- and ground-based astronomy and astrophysics for the decade 2023–2032.2 It also lays the foundations for further advances in the following decade. This is the seventh in a sequence of decadal survey studies in this field from the National Academies of Sciences, Engineering, and Medicine. This survey examines the program of record, providing advice on the major projects from prior surveys that are yet to be completed. It also lays out priorities for future investments driven by scientific opportunities. The recommendations in this report advance foundational activities that support the people who drive innovation and discovery, and that promote the technologies and tools needed to carry out the science. The report also recommends sustaining activities on a broad range of cost and time scales, as well as activities that enable future visionary projects by maturing them scientifically and technically. Last, the recommendations set in motion the construction of frontier facilities that will change the view and understanding of the cosmos. The survey is bounded by plausible budget scenarios based on briefings from the sponsoring agencies— the Department of Energy (DOE), the National Aeronautics and Space Administration (NASA), and the National Science Foundation (NSF). Within these bounds, the survey aims high, reflecting this time of great scientific promise and progress, with opportunities to pursue some of the most compelling scientific quests of our times.

79 ASTRONOMY AND ASTROPHYSICS↗

Design, Manufacture, and Testing of an Open-Source Benchmark Composite Hydrokinetic Turbine Blade: Preprint

In a trend toward clean energy alternatives, recent years have seen great strides in the marine energy space. Consequently, there is a pressing need for the design, development, and validation of novel energy harvesting technologies such as hydrokinetic devices, which capture kinetic energy from waves, tides, and currents. However, these devices span numerous concepts and designs that often lack solid benchmark research that can be freely referenced throughout their development. This work focuses on the design process of an open-source composite hydrokinetic turbine blade for a three-bladed marine turbine rotor assembly with a diameter of 2.5 m. The proposed blade consists of two structural composite skins that are bonded with an adhesive and filled with a foam core. This study also explores and contrasts the efficiency and resolution of low-fidelity rapid design methodologies and comprehensive high-fidelity approaches in the context of blade design, modeling, and analysis efforts, a key objective in this research. Blade hydrodynamic loads were modeled and applied to finite-element blade models to study deformations and potential failure. Ongoing and upcoming efforts will result in blade manufacture and structural testing at the National Renewable Energy Laboratory. In future work, multiple blades will be deployed at the Living Bridge site at the University of New Hampshire and will be compared to rigid aluminum blades of the same geometry, developed by Sandia National Laboratories. Ultimately, this research will lay foundational groundwork for researchers and manufacturers, establishing a baseline composite blade design that will serve as a benchmark in the development of future hydrokinetic turbine blades.

blade design↗

Methods to improve burst uniformity and efficiency in exploding foil initiators

Exploding foil initiator apparatus, system, and method that improve the current density in the bridge region by modifying the shape and dimensions of the bridge and related components. The exploding foil initiator reduces burn-back by making areas of the bridge thicker except directly under the flyer. The exploding foil initiator boards are built so the flyer is not connected to the rest of the top cover-lay. This avoids losing energy due to the flyer having to tear away from the solid cover-lay.

Rhodes, Mark↗

REBCO -- a silver bullet for our next high-field magnet and collider budget?

High-field superconducting magnets with a dipole field of 16 T and above enable future energy-frontier circular particle colliders. Although we believe these magnets can be built, none exists today. They can also be a showstopper for future high-energy machines due to a prohibitively high price tag based on the current conductor and magnet fabrication cost. The high-temperature superconducting REBCO coated conductor can address both the technical and cost issues, a silver bullet to lay both monsters to rest. The challenges and unknowns, however, can be too arduous to make the silver bullet. We lay out a potential road forward and suggest key action items. As a contribution from the accelerator community, we attempt to clarify for our theorist and experimenter colleagues a few aspects about the future high-field superconducting magnets. We hope to stimulate an effective plan for the 2023 P5 process that can lead to a cost-effective high-field magnet technology for future colliders and the exciting physics they can steward.

43 PARTICLE ACCELERATORS↗

Risk-Informed Approach for Regulatory Approval of Microreactor Transport

Pacific Northwest National Laboratory (PNNL) is addressing the challenges associated with safe transport of microreactors including the development and evaluation of regulatory options. PNNL developed a risk-informed regulatory framework for the licensing of the transportation of microreactors in which irradiated nuclear fuel is part microreactor transportation package. The framework lays out a viable regulatory pathway, including decision points for regulatory options and the supporting technical evaluations for those options in phases from near to long term. A microreactor and its contents will likely not be able to meet all the federal regulatory requirements as a Type B or fissile material transportation package under 10 CFR Part 71 (“Packaging and Transportation of Radioactive Material”). However, the regulatory framework developed by PNNL lays out a viable risk-informed licensing options that are safe and feasible. Risk assessment such as probabilistic risk assessment (PRA) can be used to show comparable safety to that provided by a Type B or fissile material package for surface transport. The framework includes guidance on applicable regulations and discusses historical precedence in using risk information for transportation licensing. The framework includes guidance for performing a microreactor transportation PRA, use and development of risk evaluation criteria, and factors such of defense-in-depth and safety margin concepts. Key advantages of using the approach are (1) increasing the likelihood of successfully obtaining regulatory transportation package approval, (2) informing the design on the relative risk significance of microreactor containment and shielding, and (3) informing the need for transportation compensatory measures. This paper focuses on two primary elements of the framework which are development of a transportation PRA for microreactor packages and development of the risk acceptance guidelines to assess the results of the PRA for regulatory decision-making.

microreactor, micro nuclear power plant, MNPP, ris↗

Crystal structures of OrfX1, OrfX2 and the OrfX1–OrfX3 complex from the orfX gene cluster of botulinum neurotoxin E1

Botulinum neurotoxins (BoNTs) are among the most lethal toxins known to humans, comprising seven established serotypes termed BoNT/A–G encoded in two types of gene clusters (ha and orfX) in BoNT-producing clostridia. The ha cluster encodes four non-toxic neurotoxin-associated proteins (NAPs) that assemble with BoNTs to protect and enhance their oral toxicity. However, the structure and function of the orfX-type NAPs remain largely unknown. Here, we report the crystal structures for OrfX1, OrfX2, and an OrfX1–OrfX3 complex, which are encoded in the orfX cluster of a BoNT/E1-producing Clostridium botulinum strain associated with human foodborne botulism. These structures lay the foundation for future studies on the potential roles of OrfX proteins in oral intoxication and pathogenesis of BoNTs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗

Mechanical Resonant Sensing of Spin Texture Dynamics in a 2D Antiferromagnet

Abstract The coupling between the spin degrees of freedom and macroscopic mechanical motions, including striction, shearing, and rotation, has attracted wide interest with applications in actuation, transduction, and information processing. Experiments so far have established the mechanical responses to the long‐range ordered or isolated single spin states. However, it remains elusive whether mechanical motions can couple to a different type of magnetic structure, the non‐collinear spin textures, which exhibit nanoscale spatial variations of spin (domain walls, skyrmions,etc.) and are promising candidates to realize high‐speed computing devices. Here, collective spin texture dynamics is detected with nanoelectromechanical resonators fabricated from 2D antiferromagnetic (AFM) MnPS 3 with 10 −9 strain sensitivity. By examining radio frequency mechanical oscillations under magnetic fields, new magnetic transitions are identified with sharp dips in resonant frequency. They are attributed to collective AFM domain wall motions as supported by the analytical modeling of magnetostriction and large‐scale spin‐dynamics simulations. Additionally, an abnormally large modulation in the mechanical nonlinearity at the transition field infers a fluid‐like response due to ultrafast domain motion. The work establishes a strong coupling between spin texture and mechanical dynamics, laying the foundation for electromechanical manipulation of spin texture and developing quantum hybrid devices.

Chemistry↗

Nanometer Resolution Structure‐Emission Correlation of Individual Quantum Emitters via Enhanced Cathodoluminescence in Twisted Hexagonal Boron Nitride

Understanding the atomic structure of quantum emitters, often originating from point defects or impuritie, is essential for designing and optimizing materials for quantum technologies such as quantum computing, communication, and sensing. Despite the availability of atomic-resolution scanning transmission electron microscopy and nanoscale cathodoluminescence microscopy, experimentally determining the atomic structure of individual emitters is challenging due to the conflicting needs for thick samples to generate strong cathodoluminescence signals and thin samples for structural analysis. To overcome this challenge, significantly enhanced cathodoluminescence at twisted interfaces is leveraged to achieve sub-nanometer localization precision for the first time in mapping individual quantum emitters in carbon-implanted hexagonal boron nitride. This unprecedent spatial sensitivity, together with correlative electron energy loss spectroscopy quantitative scanning transmission electron microscopy imaging, and first principles density functional theory calculations, enables the identification of the atomic structure of the 440 nm blue emitter in hexagonal boron nitride as a substituted vertical carbon dimer. Building on the atomic structure insights, nanoscale spatially precise creation of blue emitters is demonstrated by electron beam irradiation of carbon-coated hexagonal boron nitride. This advancement in correlating atomic structures with optical properties lays the foundation for a deeper understanding and precise engineering of quantum emitters, significantly advancing the development of cutting-edge quantum information technologies.

2D material↗

Interfacial Strong Coupling and Negative Dispersion of Propagating Polaritons in Freestanding Oxide Membranes

Membranes of complex oxides like perovskite SrTiO3 extend the multi-functional promise of oxide electronics into the nanoscale regime of 2D materials. Here, it is demonstrated that freestanding oxide membranes supply a reconfigurable platform for nano-photonics based on propagating surface phonon polaritons. Infrared near-field imaging and spectroscopy enabled by a tunable ultrafast laser are applied to study pristine nano-thick SrTiO3 membranes prepared by hybrid molecular beam epitaxy. As predicted by coupled mode theory, it is found that strong coupling of interfacial polaritons realizes symmetric and antisymmetric hybridized modes with simultaneously tunable negative and positive group velocities. By resolving reflection of these propagating modes from membrane edges, defects, and substrate structures, their dispersion is quantified with position-resolved nano-spectroscopy. Remarkably, polariton negative dispersion is found to be both robust and tunable through choice of membrane dielectric environment and thickness, and proposes a novel design for in-plane Veselago lensing harnessing this control. This work lays the foundation for tunable transformation optics at the nanoscale using polaritons in a wide range of freestanding complex oxide membranes.

freestanding oxide membranes↗