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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spatially Resolved Investigation of Mixed Valence and Insulator-to-Metal Transition in an Organic Salt

Using scanning tunneling microscopy/spectroscopy (STM/STS), we investigate the evolution of electronic structures across the boundaries of 7,7,8,8-tetracyanoquinodimethane (TCNQ) and K-TCNQ assemblies on a weakly interacting substrate. Despite the semiconducting/insulating nature of TCNQ (TCNQ 0 ) and K-TCNQ (TCNQ -1 ), a continuum metallic-like density of states extending deep (~1.5 nm) into the TCNQ assembly is observed near domain boundary. We attribute the formation of these states to the abrupt change of molecular valence, which perturbs the electrostatics of the junction and creates local electric fields as evidenced by the band bending near domain boundary. To the best of our knowledge, this study provides the first microscopic understanding of the crucial physics occurring near domain boundaries of mixed valence in K-TCNQ, or broadly speaking charge transfer complexes, which highlights these boundaries as potential “weak” points to initiate the electric field induced insulator-to-metal transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Photophysics and Electronic Structure of Lateral Graphene/MoS 2 and Metal/MoS 2 Junctions

Integration of semiconducting transition metal dichalcogenides (TMDs) into functional optoelectronic circuitries requires an understanding of the charge transfer across the interface between the TMD and the contacting material. In this work, we use spatially resolved photocurrent microscopy to demonstrate electronic uniformity at the epitaxial graphene/molybdenum disulfide (EG/MoS 2 ) interface. A 10× larger photocurrent is extracted at the EG/MoS 2 interface when compared to the metal (Ti/Au)/MoS 2 interface. This is supported by semi-local density functional theory (DFT), which predicts the Schottky barrier at the EG/MoS 2 interface to be ~2× lower than that at Ti/MoS 2 . We provide a direct visualization of a 2D material Schottky barrier through combination of angle-resolved photoemission spectroscopy with spatial resolution selected to be ~300 nm (nano-ARPES) and DFT calculations. A bending of ~500 meV over a length scale of ~2-3 μm in the valence band maximum of MoS 2 is observed via nano-ARPES. We explicate a correlation between experimental demonstration and theoretical predictions of barriers at graphene/TMD interfaces. Spatially resolved photocurrent mapping allows for directly visualizing the uniformity of built-in electric fields at heterostructure interfaces, providing a guide for microscopic engineering of charge transport across heterointerfaces. This simple probe-based technique also speaks directly to the 2D synthesis community to elucidate electronic uniformity at domain boundaries alongside morphological uniformity over large areas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The flying spider-monkey tree fern genome provides insights into fern evolution and arborescence

To date, little is known about the evolution of fern genomes, with only two small genomes published from the heterosporous Salviniales. Here we assembled the genome of Alsophila spinulosa, known as the flying spider-monkey tree fern, onto 69 pseudochromosomes. The remarkable preservation of synteny, despite resulting from an ancient whole-genome duplication over 100 million years ago, is unprecedented in plants and probably speaks to the uniqueness of tree ferns. Our detailed investigations into stem anatomy and lignin biosynthesis shed new light on the evolution of stem formation in tree ferns. We identified a phenolic compound, alsophilin, that is abundant in xylem, and we provided the molecular basis for its biosynthesis. Finally, analysis of demographic history revealed two genetic bottlenecks, resulting in rapid demographic declines of A. spinulosa. The A. spinulosa genome fills a crucial gap in the plant genomic landscape and helps elucidate many unique aspects of tree fern biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Simultaneous bright- and dark-field X-ray microscopy at X-ray free electron lasers

Abstract The structures, strain fields, and defect distributions in solid materials underlie the mechanical and physical properties across numerous applications. Many modern microstructural microscopy tools characterize crystal grains, domains and defects required to map lattice distortions or deformation, but are limited to studies of the (near) surface. Generally speaking, such tools cannot probe the structural dynamics in a way that is representative of bulk behavior. Synchrotron X-ray diffraction based imaging has long mapped the deeply embedded structural elements, and with enhanced resolution, dark field X-ray microscopy (DFXM) can now map those features with the requisite nm-resolution. However, these techniques still suffer from the required integration times due to limitations from the source and optics. This work extends DFXM to X-ray free electron lasers, showing how the $$10^{12}$$ 10 12 photons per pulse available at these sources offer structural characterization down to 100 fs resolution (orders of magnitude faster than current synchrotron images). We introduce the XFEL DFXM setup with simultaneous bright field microscopy to probe density changes within the same volume. This work presents a comprehensive guide to the multi-modal ultrafast high-resolution X-ray microscope that we constructed and tested at two XFELs, and shows initial data demonstrating two timing strategies to study associated reversible or irreversible lattice dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Identification of a pathway for electron uptake in Shewanella oneidensis

Extracellular electron transfer (EET) could enable electron uptake into microbial metabolism for the synthesis of complex, energy dense organic molecules from CO 2 and renewable electricity. Theoretically EET could do this with an efficiency comparable to H 2 -oxidation but without the need for a volatile intermediate and the problems it causes for scale up. However, significant gaps remain in understanding the mechanism and genetics of electron uptake. For example, studies of electron uptake in electroactive microbes have shown a role for the Mtr EET complex in the electroactive microbe Shewanella oneidensis MR-1, though there is substantial variation in the magnitude of effect deletion of these genes has depending on the terminal electron acceptor used. This speaks to the potential for previously uncharacterized and/or differentially utilized genes involved in electron uptake. To address this, we screened gene disruption mutants for 3667 genes, representing ≈99% of all nonessential genes, from the S. oneidensis whole genome knockout collection using a redox dye oxidation assay. Confirmation of electron uptake using electrochemical testing allowed us to identify five genes from S. oneidensis that are indispensable for electron uptake from a cathode. Knockout of each gene eliminates extracellular electron uptake, yet in four of the five cases produces no significant defect in electron donation to an anode. This result highlights both distinct electron uptake components and an electronic connection between aerobic and anaerobic electron transport chains that allow electrons from the reversible EET machinery to be coupled to different respiratory processes in S. oneidensis. Homologs to these genes across many different genera suggesting that electron uptake by EET coupled to respiration could be widespread. These gene discoveries provide a foundation for: studying this phenotype in exotic metal-oxidizing microbes, genetic optimization of electron uptake in S. oneidensis; and genetically engineering electron uptake into a highly tractable host like E. coli to complement recent advances in synthetic CO2 fixation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

SmileyLlama: modifying large language models for directed chemical space exploration

Here we show that large language models (LLMs) can be transformed via supervised fine-tuning of engineered prompts into SmileyLlama for exploring the chemical space of drug molecules. We benchmark SmileyLlama against pretrained LLMs and chemical language models trained from scratch for generating valid and novel drug-like molecules, and use direct preference optimization to both improve SmileyLlama’s adherence to a prompt and as part of the iMiner reinforcement learning framework to predict molecules with optimized three-dimensional conformations and high binding affinity to drug targets. By training an LLM to speak directly as a chemical language model, while retaining most of its natural language capabilities, we show that SmileyLlama can reliably generate molecules with user-specified properties rather than acting only as a chatbot with knowledge of chemistry or as a virtual assistant. While SmileyLlama is geared toward drug discovery, the supervised fine-tuning/direct preference optimization/LLM framework can be extended to other chemical, biological and materials applications.

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

Cost Analysis of Annual and Monthly Net Zero Energy Performance for Multifamily Buildings in the United States

As the United States continues its progress toward sustainable construction, net zero building design is becoming an increasingly important and popular topic. Two definitions of net zero energy performance, monthly and annual, provide different levels of energy autonomy and efficiency within a building. This article analyzes the viability and incremental cost for two-, three-, and four-story multifamily apartment buildings to reach both annual and monthly net zero energy performance throughout four climate zones in the United States using baseline reference buildings that represent current construction practices. Building size plays a large role in determining the capability for a building model to reach annual or monthly net zero. Two-story buildings are capable of reaching annual net zero with an increase in construction cost of about 4.4–5.6%. Three-story buildings in warmer climates can achieve annual net zero with an increase of about 5.1%, but models in colder climates cannot reach annual net zero performance. Four-story buildings cannot achieve net zero, owing to insufficient building area for solar arrays to produce electricity. Monthly net zero energy performance was significantly harder to achieve, with the only case reaching this goal being the two-story Houston based model, at an added cost of 8.2%. Generally speaking, only small buildings in warm climates will be able to achieve monthly net zero without vastly oversizing photovoltaic systems and increasing costs without adequate payback.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

In situ observations of jetting in the divergent rebound regime for high-velocity metallic microparticle impact

Metallic bonding of certain materials can be achieved via high-velocity impact, and this type of bonding is often linked to an intense extrusion of material from the impact site, known as jetting. We present in-situ observations of hydrodynamic jetting and ejection of matter from high-velocity metallic microparticle impacts that still result in rebound of the particle. While the occurrence of jetting has been linked to permanent particle deposition in prior studies, the present findings reveal that any bonds that may form upon jetting can be rebroken by particle rebound in some circumstances. Finally, we further present asymmetric occurrences of jetting associated with localized delays in particle detachment followed by rotation during particle rebound, which may speak to transient bond formation at jetting sites.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modified Fermi’s golden rule rate expressions

Fermi’s golden rule (FGR) serves as the basis for many expressions of spectroscopic observables and quantum transition rates. The utility of FGR has been demonstrated through decades of experimental confirmation. However, there still remain important cases where the evaluation of a FGR rate is ambiguous or ill-defined. Examples are cases where the rate has divergent terms due to the sparsity in the density of final states or time dependent fluctuations of system Hamiltonians. Strictly speaking, assumptions of FGR are no longer valid for such cases. However, it is still possible to define modified FGR rate expressions that are useful as effective rates. The resulting modified FGR rate expressions resolve a long standing ambiguity often encountered in using FGR and offer more reliable ways to model general rate processes. Finally, simple model calculations illustrate the utility and implications of new rate expressions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Velocity profile shapes in Alcator C-Mod plasmas

Abstract Toroidal rotation velocity spatial profiles ( r / a < 0.8) have been obtained from C-Mod over a wide range of operational conditions, including H-mode, I-mode, ICRF-heated L-mode and Ohmic L-mode (LOC and SOC), and in plasmas with ITBs, LH wave injection and MCFD. Peaked, flat and hollow rotation profiles have been observed. In H- and I-mode plasmas, generally with co-current peaked profiles, the peaking is correlated with temperature profile peaking, and both increase with toroidal magnetic field (decrease with ρ ∗ ). Any dependence on density peaking is unclear. For Ohmic L-mode discharges, with LOC, the velocity profiles are usually flat and most often directed co-current, while with SOC the profiles are hollow, mostly co-current at the edge and counter-current in the core. Both of these Ohmic rotation states exist with matched density and temperature profiles (and gradients), indicating that neither gradient is relevant during rotation reversals. For plasmas with LH wave injection and discharges with ITBs, the velocity profiles are hollow while the density and temperature profiles exhibit substantial peaking. Broadly speaking for all operational regimes, there is no unifying ordering of the velocity gradient with plasma parameters.

Rice, J. E. (ORCID:0000000183195971)↗
DOE OSTI2025

Granger causal inference for climate change attribution

Abstract Climate change detection and attribution (D&A) is concerned with determining the extent to which anthropogenic activities have influenced specific aspects of the global climate system. D&A fits within the broader field of causal inference, the collection of statistical methods that identify cause and effect relationships. There are a wide variety of methods for making attribution statements, each of which require different types of input data and focus on different types of weather and climate events and each of which are conditional to varying extents. Some methods are based on Pearl causality (direct experimental interference) while others leverage Granger (predictive) causality, and the causal framing provides important context for how the resulting attribution conclusion should be interpreted. However, while Granger-causal attribution analyses have become more common, there is no clear statement of their strengths and weaknesses relative to Pearl-causal attribution and no clear consensus on where and when Granger-causal perspectives are appropriate. In this prospective paper, we provide a formal definition for Granger-based approaches to trend and event attribution and a clear comparison with more traditional methods for assessing the human influence on extreme weather and climate events. Broadly speaking, Granger-causal attribution statements can be constructed quickly from observations and do not require computationally-intesive dynamical experiments. These analyses also enable rapid attribution, which is useful in the aftermath of a severe weather event, and provide multiple lines of evidence for anthropogenic climate change when paired with Pearl-causal attribution. Confidence in attribution statements is increased when different methodologies arrive at similar conclusions. Moving forward, we encourage the D&A community to embrace hybrid approaches to climate change attribution that leverage the strengths of both Granger and Pearl causality.

Risser, Mark D. (ORCID:0000000319561783)↗
DOE OSTI2023

Language Barriers in Organismal Biology: What Can Journals Do Better?

Synopsis In the field of organismal biology, as in much of academia, there is a strong incentive to publish in internationally recognized, highly regarded, English-language journals to promote career advancement. This expectation has created a linguistic hegemony in scientific publishing, whereby scholars for whom English is an additional language face additional barriers to achieving the same scientific recognition as scholars who speak English as a first language. Here, we surveyed the author guidelines of 230 journals in organismal biology with impact factors of 1.5 or greater for linguistically inclusive and equitable practices and policies. We looked for efforts that reflect first steps toward reducing barriers to publication for authors globally, including the presence of statements that encouraged submissions from authors of diverse nationalities and backgrounds, policies regarding manuscript rejection based on perceived inadequacies of the English language, the existence of bias-conscious reviewer practices, whether translation and editing resources or services are available, allowance for non-English abstracts, summaries, or translations, and whether journals offer license options that would permit authors (or other scholars) to translate their work and publish it elsewhere. We also directly contacted a subset of journals to verify whether the information on their author guidelines page accurately reflects their policies and the accommodations they would make. We reveal that journals and publishers have made little progress toward beginning to recognize or reduce language barriers. Counter to our predictions, journals associated with scientific societies did not appear to have more inclusive policies compared to non-society journals. Many policies lacked transparency and clarity, which can generate uncertainty, result in avoidable manuscript rejections, and necessitate additional time and effort from both prospective authors and journal editors. We highlight examples of equitable policies and summarize actions that journals can take to begin to alleviate barriers to scientific publishing.

Nolde-Lopez, B.↗
DOE OSTI2022

Mentoring in the USDA Forest Service: A Survey of Aquatic Professionals

Abstract Mentoring is suggested as an important strategy to promote workplace inclusivity and is shown to be positively associated with high employee morale, yet mentee needs and experiences may not be universal. To evaluate mentoring impacts from the perspective of USDA Forest Service employees, we conducted an online survey of 251 aquatic professionals, including managers and scientists. 70% of respondents had mentors, and mentorship status did not vary across demographic characteristics. Previous mentoring relationships were most frequently identified as “informal” rather than “formal”; female employees were more likely to desire formal mentoring. Mentored respondents found their work more challenging, fulfilling, and valuable than unmentored respondents. Mentees looked for mentors who could provide constructive feedback, speak candidly, use active listening skills, and who cared about their careers. Overall, respondents were satisfied with their mentors’ skills. Despite strong demand for mentoring, access to mentors among aquatic professionals appears low across all categories.

Forestry↗
DOE OSTI2026

At Extreme Strain Rates, Pure Metals Thermally Harden while Alloys Thermally Soften

When materials are deformed at extreme strain rates, >10 6 s -1 , a counterintuitive mechanical response is seen where the strength and hardness of pure metals increases with increasing temperature. This anti-thermal hardening is due to dislocations meeting resistance to their motion from phonons in the crystal lattice. However, here, using optically-driven microballistic impact testing to measure dynamic strength and hardness, we show that when the composition is systematically varied away from high purity, the mechanical response of metals transitions from phonon drag of dislocations back to thermally activated pinning of dislocations, even at the highest strain rates. This boundary from “hotter-is-stronger” to “hotter-is-softer” is observed and mapped for nickel, titanium and gold. Furthermore, the ability to tune between deformation mechanisms with very different temperature dependencies speaks to new directions for alloy design in extreme conditions.

Ballistic transport↗
DOE OSTI2024

Bipartite mutual information in classical many-body dynamics

Information theoretic measures have helped to sharpen our understanding of many-body quantum states. As perhaps the most well-known example, the entanglement entropy (or more generally, the bipartite mutual information) has become a powerful tool for characterizing the dynamical growth of quantum correlations. By contrast, although computable, the bipartite mutual information (MI) is almost never explored in classical many particle systems; this owes in part to the fact that computing the MI requires keeping track of the evolution of the full probability distribution, a feat which is rarely done (or thought to be needed) in classical many-body simulations. Here, we utilize the MI to analyze the spreading of information in 1D elementary cellular automata (CA). Broadly speaking, we find that the behavior of the MI in these dynamical systems exhibits a few different types of scaling that roughly correspond to known CA universality classes. Of particular note is that we observe a set of automata for which the MI converges parametrically slowly to its thermodynamic value. We develop a microscopic understanding of this behavior by analyzing a two-species model of annihilating particles moving in opposite directions. Furthermore, our work suggests the possibility that information theoretic tools such as the MI might enable a more fine-grained characterization of classical many-body states and dynamics.

Cellular automata↗
DOE OSTI2025

Does the Sun have a dark disk?

The Sun is not quite a perfect sphere, and its oblateness, thought to be induced through its rotation, has been measured using optical observations of its radius. Its gravitational quadrupole moment can then be deduced using solar models, or through helioseismology, and it can also be determined from measurements of its gravitational effects on Mercury’s orbit. The various assessments do not appear to agree, with the most complete and precise orbital assessments being in slight excess of other determinations. This may speak to the existence of a nonluminous disk or ring, where we also note evidence for a circumsolar dust ring within Mercury’s orbit from the Solar TErrestrial RElations Observatory (STEREO) mission. Historically, too, a protoplanetary disk may have been key to reconciling the Sun’s metallicity with its neutrino yield. The distribution of the nonluminous mass within Mercury’s orbit can modify the relative size of the optical and orbital quadrupole moments in different ways. We develop how we can use these findings to limit the mass of a dark disk, ring, or halo in the immediate vicinity of the Sun, and we note how future observational studies of the inner Solar System can not only refine these constraints but can also help to identify and to assess the mass of its dark-matter component. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Quasielastic lepton-nucleus scattering and the correlated Fermi gas model

The neutrino research program in the coming decades will require improved precision. A major source of uncertainty is the interaction of neutrinos with nuclei that serve as targets for such experiments. Broadly speaking, this interaction often depends, e.g., for charge-current quasielastic scattering, on the combination of “nucleon physics,” expressed by form factors, and “nuclear physics,” expressed by a nuclear model. It is important to get a good handle on both. We present a fully analytic implementation of the correlated Fermi gas model for electron-nucleus and charge-current quasielastic neutrino-nucleus scattering. The implementation is used to compare separately form factors and nuclear model effects for both electron-carbon and neutrino-carbon scattering data. Published by the American Physical Society 2025

Bhattacharya, Bhubanjyoti (ORCID:000000032238321X)↗
DOE OSTI2025

Light-Induced Reorientation Transition in an Antiferromagnetic Semiconductor

Because of the lack of a net magnetic moment, antiferromagnets possess a unique robustness to external magnetic fields and are thus predicted to play an important role in future magnetic technologies. However, this robustness also makes them quite difficult to control, and the development of novel methods to manipulate these systems with external stimuli is a fundamental goal of antiferromagnetic spintronics. In this work, we report evidence for a metastable reorientation of the order parameter in an antiferromagnetic semiconductor triggered by an ultrafast quench of the equilibrium order via photoexcitation above the band gap. The metastable state forms less than 10 ps after the excitation pulse, and persists for longer than 150 ps before decaying to the ground state via thermal fluctuations. Importantly, this transition cannot be induced thermodynamically, and requires the system to be driven out of equilibrium. Broadly speaking, this phenomenology is ultimately the result of large magnetoelastic coupling in combination with a relatively low symmetry of the magnetic ground state. Since neither of these properties are particularly uncommon in magnetic materials, the observations presented here imply a generic path toward novel device technology enabled by ultrafast dynamics in antiferromagnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗