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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 325 records · Page 18

Tethered oxygen turns methane into methanol

Precise control of the oxidant — that is, preventing overoxidation — is the missing link in low-temperature methane upgrading. Now, the electro-splitting of carbonate on rutile IrO 2 is shown to cover the surface with on-top oxygen adatoms that act as tethered, single-step hydrogen abstractors. One subset can pull the hydrogen from methane to form a methoxy intermediate, while the neighbouring site can protonate this intermediate to form methanol. Together, this mechanism delivers a room-temperature conversion of methane to methanol with >90% selectivity.

climate-change mitigation↗

An activity-based probe library for identifying promiscuous amide hydrolases

A fluorogenic substrate library was developed to detect amide hydrolase activity in soil-derived chitin-degrading bacteria. Hit compounds were converted into pull-down probes for chemoproteomic enrichment, identifying previously unannotated proteins now linked to putative hydrolases. This approach prioritizes candidate hydrolases for further experimental validation with potential applications in the environment, biomanufacturing, and medicine.

Activity based probes↗

Nanoscale control over single vortex motion in an unconventional superconductor

Precise control of superconducting vortices is crucial for studying vortex dynamics and vortex braiding. We propose a new method to pull vortex lines in the layered superconductor FeSe using a scanning tunneling microscope (STM) tip. Weak contact of the STM tip with the FeSe surface locally reduces the superconducting gap, thereby creating a tunable vortex pinning potential on the nanometer scale. This enables controlled vortex line deformation even in dense vortex lattices. Analytical modeling reveals that the deformation strength scales logarithmically with conductance and depends on tip geometry. Our findings point to local strain-induced gap suppression as the mechanism for STM-mediated vortex manipulation, providing a fundamental insight relevant to vortex behavior in the context of quantum information studies.

Song, Sang Yong [Oak Ridge National Laboratory (OR↗

Migration to WebDAV in Belle II Experiment

The usage of WebDAV protocol has become more and more popular within the physics experiments using grid middleware in the last decade, and today it represents a valid alternative to the GridFTP currently supported at best-effort level after the retirement of Globus Toolkit. Belle II experiment established the adoption of WebDAV protocol as the main protocol for data access and third-party-copy transfers, without relying on Storage Resource Manager interface (SRM). The migration process, carried on with continuous and gradual steps, has required a large effort to guarantee a smooth transition maintaining the production infrastructure fully operational. In this contribution we show the transition process, the tool of support developed to monitor step by step the status of third-party-copy support with WebDAV protocol by storages of the collaboration tested in both case pull and push, the strategy adopted to configure DIRAC and the solutions put in place for the corner cases. Finally, we will present some statistics of utilization and we will analyse the achieved results.

97 MATHEMATICS AND COMPUTING↗

Molecular dynamics studies of knotted polymers

Molecular dynamics calculations have been used to explore the influence of knots on the strength of a polymer strand. In particular, the mechanism of breaking 31, 41, 51, and 52 prime knots has been studied using two very different models to represent the polymer: (1) the generic coarse-grained (CG) bead model of polymer physics and (2) a state-of-the-art machine learned atomistic neural network (NN) potential for polyethylene derived from electronic structure calculations. While there is a broad overall agreement between the results on the influence of the pulling rate on chain rupture based on the CG and atomistic NN models, for the simple 31 and 41 knots, significant differences are found for the more complex 51 and 52 knots. Notably, in the latter case, the NN model more frequently predicts that these knots can break not only at the crossings at the entrance/exit but also at one of the central crossing points. The relative smoothness of the CG potential energy surface also leads to stabilization of tighter knots compared to the more realistic NN model.

DelloStritto, Mark (ORCID:0000000206785860)↗

Preventing ash from poisoning proton–boron 11 fusion plasmas

Proton–boron 11 (pB11) fusion is safe and clean, but also difficult to harness for breakeven power production. Particularly deleterious are fusion-born alpha particles, which massively increase both plasma pressure and bremsstrahlung losses unless they are pulled promptly from the plasma. We show that even if one cannot extract the alphas quickly, one can still achieve net power production, by separating the plasma into two regions: a fusion region, accessible to all species, and an alpha storage region, accessible only to alphas and electrons. This new demixing strategy could make pB11 fusion much easier to achieve.

Ochs, Ian E. (ORCID:0000000260029169)↗

State-dependent motion of a genetically encoded fluorescent biosensor

Genetically encoded biosensors can measure biochemical properties such as small-molecule concentrations with single-cell resolution, even in vivo. Despite their utility, these sensors are “black boxes”: Very little is known about the structures of their low- and high-fluorescence states or what features are required to transition between them. We used LiLac, a lactate biosensor with a quantitative fluorescence-lifetime readout, as a model system to address these questions. X-ray crystal structures and engineered high-affinity metal bridges demonstrate that LiLac exhibits a large interdomain twist motion that pulls the fluorescent protein away from a “sealed,” high-lifetime state in the absence of lactate to a “cracked,” low-lifetime state in its presence. Understanding the structures and dynamics of LiLac will help to think about and engineer other fluorescent biosensors.

Rosen, Paul C. (ORCID:000000017414454X)↗

Coincidence anomaly detection for unsupervised locating of edge localized modes in the DIII-D tokamak dataset

Using supervised learning to train a machine learning model to predict an on-coming edge localized mode (ELM) requires a large number of labeled samples. Creating an appropriate data set from the very large database of discharges at a long-running tokamak, such as DIII-D, would be a very time-consuming process for a human. Considering this need and difficulty, we use coincidence anomaly detection, an unsupervised learning technique, to train an ELM-identifier to identify and label ELMs in the DIII-D discharge database. This ELM-identifier shows, simultaneously, a precision of 0.68 and a recall of 0.63 (AUC is 0.73) on identifying ELMs in example time series pulled from thousands of discharges spanning five years. In a test set of 50 discharges, the algorithm finds over 26 thousand ELM candidates, more than 5 times the existing catalog of ELMs labeled by humans.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

BioPortal: an open community resource for sharing, searching, and utilizing biomedical ontologies

Abstract BioPortal (https://bioportal.bioontology.org) is the world’s most comprehensive repository of biomedical ontologies. It provides infrastructure for finding, sharing, searching, and utilizing biomedical ontologies. Launched in 2005, BioPortal now includes 1549 ontologies (1182 of them public). Its open, freely accessible website enables anyone (i) to browse the ontology library, (ii) to search for terms across ontologies, (iii) to browse mappings between terms, (iv) to see popularity ratings and recommendations on which ontologies are most relevant to their use cases, (v) to annotate text with ontology terms, (vi) to submit an ontology, and (vii) to request ontology changes. The library of ontologies can be accessed programmatically via a REST application programming interface (API). Recent enhancements include a BioPortal knowledge graph that integrates knowledge from multiple ontologies; a unified data model for interoperability with other knowledge sources; ontology popularity ratings and recommendations for relevant ontologies; and the ability to request ontology changes via a simple user interface that automatically converts user change requests to GitHub Pull Requests that specify the edits that will be made to the ontology upon approval.

Vendetti, Jennifer↗

Biomechanical drivers of the evolution of butterflies and moths with a coilable proboscis

Current biomechanical models suggest that butterflies and moths use their proboscis as a drinking straw pulling nectar as a continuous liquid column. Our analyses revealed an alternative mode for fluid uptake: drinking bubble trains that help defeat drag. We combined X-ray phase-contrast imaging, optical video microscopy, micro-computed tomography, phylogenetic models of evolution and fluid mechanics models of bubble-train formation to understand the biomechanics of butterfly and moth feeding. Our models suggest that the bubble-train mechanism appeared in the early evolution of butterflies and moths with a proboscis long enough to coil. We propose that, in addition to the ability to drink a continuous column of fluid from pools, the ability to exploit fluid films by capitalizing on bubble trains would have expanded the range of available food sources, facilitating diversification of Lepidoptera.

Palaoro, Alexandre V.↗

Separated reactant mix width across diffusion-dominated and hydrodynamically dominated interface mix in inertial confinement fusion implosions

Diffusion-dominated mix in inertial confinement fusion (ICF) is characterized where the majority of the mix occurs in the immediate fuel-shell interface while hydrodynamic-dominated mix pulls shell material from farther away into the central fuel. A thin (150 nm) separated reactants ICF mix platform is highly sensitive to the amount of mix from the first micron of shell-fuel interface. This fine-spatial resolution platform has revealed that material mix in moderate convergence ( CR ∼ 12 ) ICF implosions is dominated by a diffusion mechanism. This technique has now been expanded across a set of OMEGA ICF implosions, observing an increase in mix width and mix amount for cooler, slower, and more compressive implosions. Hydrodynamic simulations require a buoyancy-drag mix model to capture the increasing mix width, suggesting a transition between these two mix mechanisms. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Entanglement, trace anomaly, and confinement in QCD

We formulate confinement in quantum chromodynamics (QCD) as an entropic surface phenomenon. Quark and gluon quantum information is localized on a transverse, entangling two-sphere of radius 𝑅 𝐸⁢𝐸 ; at this radius the QCD vacuum—partitioned by a hadron into interior and exterior regions—reaches its maximal entanglement entropy. Lattice-QCD determinations of the scalar (trace) gravitational form factors fix both 𝑅 𝐸⁢𝐸 and the transverse trace-anomaly density 𝜌 ℎ ⁡(𝑅 𝐸⁢𝐸 ), yielding a parameter-free slope 𝑐 ℎ = 8⁢𝜋 2 ⁢𝑅𝑆$^2_{𝐸⁢𝐸}$𝜌 ℎ ⁡(𝑅 𝐸⁢𝐸 ) and a mechanical entropy 𝑆 𝐸⁢𝐸 ⁡(𝑦) = 𝑐 ℎ ⁢𝑦 that grows linearly with rapidity 𝑦. The entropy gradient ∂ 𝑅 𝑆 𝐸⁢𝐸 changes sign at 𝑅 𝐸⁢𝐸 : it pushes colored degrees of freedom outward for 𝑟 <𝑅 𝐸⁢𝐸 and pulls them inward for 𝑟 >𝑅 𝐸⁢𝐸 , thereby localizing them on the codimension-2 entangling two-sphere Σ ⊥ = 𝑆$^2_{𝑅_{𝐸⁢𝐸}}$ (which, in the infinite-momentum frame (IMF), projects onto the transverse plane)—the “information wall.” This provides a high-energy (large-𝑦) entropic confinement diagnostic that complements—rather than replaces—Wilson’s area-law criterion, which probes long-distance dynamics near the rest frame (𝑦 → 0). Imposing unitarity on an entropic ansatz for the amplitude yields 𝜎⁡(𝑠) ∝ 𝑦 𝛿 . World data favor 𝛿 = 2 for elastic 𝑝⁡𝑝⁡($𝑝\bar{⁡𝑝}$) scattering and heavy-quark photoproduction, whereas 𝜙 photoproduction favors a softer 𝛿 = 0.387. All extracted cross sections remain well below the Froissart-Martin bound. These results provide a confinement criterion quantified directly from nonperturbative QCD inputs, unifying the trace anomaly, entanglement entropy, and high-energy scattering within a single quantitative framework.

Color confinement↗

AI-based Cyber Event OSINT via Twitter Data

Open-Source Intelligence (OSINT) is largely regarded as a necessary component for cybersecurity intelligence gathering to secure network systems. With the advancement of artificial intelligence (AI) and increasing usage of social media, like Twitter, we have a unique opportunity to obtain and aggregate information from social media. In this study, we propose an AI-based scheme capable of automatically pulling information from Twitter, filtering out security-irrelevant tweets, performing natural language analysis to correlate the tweets about each cybersecurity event (e.g., a malware campaign), and validating the information. This scheme has many applications, such as providing a means for security operators to gain insight into ongoing events and helping them prioritize vulnerabilities to deal with. To give examples of the possible uses, we present three case studies demonstrating the event discovery and investigation processes.

Dale, Dakota↗

Structural analysis of extracellular ATP-independent chaperones of streptococcal species and protein substrate interactions

ABSTRACT During infection, bacterial pathogens rely on secreted virulence factors to manipulate the host cell. However, in gram-positive bacteria, the molecular mechanisms underlying the folding and activity of these virulence factors after membrane translocation are not clear. Here, we solved the protein structures of two secreted parvulin and two secreted cyclophilin-like peptidyl-prolyl isomerase (PPIase) ATP-independent chaperones found in gram-positive streptococcal species. The extracellular parvulin-type PPIase, PrsA inStreptococcus pneumoniaeandStreptococcus mutansmaintain dimeric crystal structures reminiscent of folding catalysts that consist of two domains, a PPIase and foldase domain. Structural comparison of the two cyclophilin-like extracellular chaperones fromS. pneumoniaeandStreptococcus pyogeneswith other cyclophilins demonstrates that this group of cyclophilin-like chaperones has novel structural appendages formed by 9- and 24-residue insertions. Furthermore, we demonstrate that deletion ofprsAandslrAgenes impairs the secretion of the cholesterol-dependent pore-forming toxin, pneumolysin inS. pneumoniae. Using protein pull-down and biophysical assays, we demonstrate a direct interaction between PrsA and SlrA with Ply. Then, we developed chaperone-assisted folding assays that show that theS. pneumoniaePrsA and SlrA extracellular chaperones accelerate pneumolysin folding. In addition, we demonstrate that SlrA and, for the first time,S. pyogenes PpiA exhibit PPIase activity and can bind the immunosuppressive drug, cyclosporine A. Altogether, these findings suggest a mechanistic role for streptococcal PPIase chaperones in the activity and folding of secreted virulence factors such as pneumolysin. IMPORTANCE Streptococcal species are a leading cause of lower respiratory infections that annually affect millions of people worldwide. During infection, streptococcal species secrete a medley of virulence factors that allow the bacteria to colonize and translocate to deeper tissues. In many gram-positive bacteria, virulence factors are secreted from the cytosol across the bacterial membrane in an unfolded state. The bacterial membrane-cell wall interface is exposed to the potentially harsh extracellular environment, making it difficult for native virulence factors to fold before being released into the host. ATP-independent PPIase-type chaperones, PrsA and SlrA, are thought to facilitate folding and stabilization of several unfolded proteins to promote the colonization and spread of streptococci. Here, we present crystal structures of the molecular chaperones of PrsA and SlrA homologs from streptococcal species. We provide evidence that theStreptococcus pyogenesSlrA homolog, PpiA, has PPIase activity and binds to cyclosporine A. In addition, we show thatStreptococcus pneumoniaePrsA and SlrA directly interact and fold the cholesterol-dependent pore-forming toxin and critical virulence determinant, pneumolysin.

Microbiology↗

The secret structure of the gravitational vacuum

We argue that the vacuum of quantum gravity must contain a hierarchical structure of correlations spanning all length scales. These correlated domains (called “vecros”) correspond to virtual fluctuations of black hole microstates. Larger fluctuations are suppressed by their larger action, but this suppression is offset by a correspondingly larger phase space of possible configurations. We give an explicit lattice model of these vecro fluctuations, noting how their distribution changes as the gravitational pull of a star becomes stronger. At the threshold of formation of a closed trapped surface, these virtual fluctuations transition into on-shell black hole microstates (fuzzballs). Fuzzballs radiate from their surface like normal bodies, resolving the information paradox. Here, we also argue that any model without vecro-type extended vacuum correlations cannot resolve the paradox.

79 ASTRONOMY AND ASTROPHYSICS↗

Self-Admitted Technical Debt in Scientific Software: Prioritization, Sentiment, and Propagation Across Artifacts

Self-admitted technical debt (SATD) impairs scientific software (SSW), yet its prioritization, sentiment, persistence, and propagation remains underexplored. Understanding how SSW developers express, and address SATD is crucial for improving SSW maintenance, and tooling. This study investigates how SATD types and artifacts in SSW are prioritized, how sentiment relates to urgency, SATD removal and resolution rates, and the extent to which SATD propagates across artifacts. We analyzed nine SSW repositories using a SATD classification model and a semantic embedding-based prioritization heuristic. SATD was examined across multiple artifacts, with sentiment assessed via a fine-tuned transformer. Propagation was traced, priority scores compared to static analysis, and removal and resolution rates quantified. SATD in comments, commits, and pull requests receive higher priority than SATD in issues, with negative sentiment amplifying urgency. Resolution and removal rates lag behind open-source software (OSS) averages. Most SATD remains confined to the originating artifact, but longer propagation chains are rare and correlate with higher priority, highlighting persistent and high impact debt. Prioritization is influenced by artifact type and sentiment, while low removal and resolution rates signal persistent debt. Cross-artifact propagation marks high priority, unresolved SATD, providing empirical guidance for targeted monitoring, review prioritization, and tool supported maintenance in SSW.

Melin, Eric [Boise State University]↗

Code Coverage Reporter

The code-coverage-reporter is a JavaScript GitHub Action that may be called from within GitHub workflows. Its role is to parse a code coverage report file in the LCOV format and translate the contents into a summary that gets added to individual Pull Requests. It is fully reusable and repository-agnostic.

Curley, Jacob [Fermilab]↗