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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 883 records · Page 49

Recrystallization driven softening and heating rate dependencies of FeCrAl nuclear fuel cladding during accident transients

A refined understanding of FeCrAl cladding behavior during rapid transients is critical for its potential deployment in light-water reactors. Current assessments focus on transient burst testing metrics such as balloon geometry, burst temperature, and hoop stress, often used as proxies for simpler conventional tensile properties. However, directly correlating isothermal tensile and creep data with accident transient scenarios remains a challenge, although it is essential for high fidelity model development. Recent modeling based on tensile tests up to 800 °C, conducted with both immediate loading and a 10-minute soak, showed that immediate loading better predicts experimental burst temperatures, indicating a thermal softening effect. Building upon this observation, the current study connects transient performance, microstructural evolution, and high-temperature tensile properties by leveraging results from C26M claddings burst tests performed at heating rates of 1–50 °C/s and hoop stresses from 25 to 100 MPa. At 25 MPa, rupture temperatures varied by only 6 °C, but at 100 MPa, the difference reached 116 °C, with faster heating yielding higher burst temperatures. Microstructural analysis identified recrystallization as the primary cause of heating rate-dependent softening, eliminating prior cold-working. In-situ thermomechanical data linked ballooning onset to localized instabilities, similar to ultimate tensile strength behavior in conventional tensile tests. High heating rates correlated with immediate loading tensile data, while lower rates matched soaked data. Furthermore, by linking burst performance to microstructural evolution and tensile properties, this work provides a foundation for more accurate modeling of FeCrAl claddings and potentially other Fe-based materials under accident conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Constraining baryon annihilation in the hadronic phase of heavy-ion collisions via event-by-event fluctuations

We point out that the variance of net-baryon distribution normalized by the Skellam distribution baseline, κ 2 [$B-\overline{B}$]/$\langle B+\overline{B} \rangle$, is sensitive to the possible modification of (anti)baryon yields due to $B\overline{B}$ annihilation in the hadronic phase. The corresponding measurements can thus place stringent limits on the magnitude of the $B\overline{B}$ annihilation and its inverse reaction. We perform Monte Carlo simulations of the hadronic phase in Pb-Pb collisions at the LHC via the recently developed subensemble sampler + UrQMD afterburner and show that the effect survives in net-proton fluctuations, which are directly accessible experimentally. The available experimental data of the ALICE Collaboration on net-proton fluctuations disfavors a notable suppression of (anti)baryon yields in $B\overline{B}$ annihilations predicted by the present version of UrQMD if only global baryon conservation is incorporated. On the other hand, the annihilations improve the data description when local baryon conservation is imposed. The two effects can be disentangled by measuring κ 2 [$B-\overline{B}$]/$\langle B+\overline{B} \rangle$, which at the LHC is notably suppressed by annihilations but virtually unaffected by baryon number conservation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins

Biomolecular interactions are essential in many biological processes, including complex formation and phase separation processes. Coarse-grained computational models are especially valuable for studying such processes via simulation. Here, we present COCOMO2, an updated residue-based coarse-grained model that extends its applicability from intrinsically disordered peptides to folded proteins. This is accomplished with the introduction of a surface exposure scaling factor, which adjusts interaction strengths based on solvent accessibility, to enable the more realistic modeling of interactions involving folded domains without additional computational costs. COCOMO2 was parametrized directly with solubility and phase separation data to improve its performance on predicting concentration-dependent phase separation for a broader range of biomolecular systems compared to the original version. COCOMO2 enables new applications including the study of condensates that involve IDPs together with folded domains and the study of complex assembly processes. COCOMO2 also provides an expanded foundation for the development of multiscale approaches for modeling biomolecular interactions that span from residue-level to atomistic resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Correction to “COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins”

Biomolecular interactions are essential in many biological processes, including complex formation and phase separation processes. Coarse-grained computational models are especially valuable for studying such processes via simulation. Here, we present COCOMO2, an updated residue-based coarse-grained model that extends its applicability from intrinsically disordered peptides to folded proteins. This is accomplished with the introduction of a surface exposure scaling factor, which adjusts interaction strengths based on solvent accessibility, to enable the more realistic modeling of interactions involving folded domains without additional computational costs. COCOMO2 was parametrized directly with solubility and phase separation data to improve its performance on predicting concentration-dependent phase separation for a broader range of biomolecular systems compared to the original version. COCOMO2 enables new applications including the study of condensates that involve IDPs together with folded domains and the study of complex assembly processes. COCOMO2 also provides an expanded foundation for the development of multiscale approaches for modeling biomolecular interactions that span from residue-level to atomistic resolution.

Molecular interactions↗

Selective One-Dimensional 13 C– 13 C Spin-Diffusion Solid-State Nuclear Magnetic Resonance Methods to Probe Spatial Arrangements in Biopolymers Including Plant Cell Walls, Peptides, and Spider Silk

Two-dimensional (2D) and 3D through-space 13 C– 13 C homonuclear spin-diffusion techniques are powerful solid-state nuclear magnetic resonance (NMR) tools for extracting structural information from 13 C-enriched biomolecules, but necessarily long acquisition times restrict their applications. In this work, we explore the broad utility and underutilized power of a chemical shift-selective one-dimensional (1D) version of a 2D 13 C– 13 C spin-diffusion solid-state NMR technique. The method, which is called 1D dipolar-assisted rotational resonance (DARR) difference, is applied to a variety of biomaterials including lignocellulosic plant cell walls, microcrystalline peptide fMLF, and black widow dragline spider silk. 1D 13 C– 13 C spin-diffusion methods described here apply in select cases in which the 1D 13 C solid-state NMR spectrum displays chemical shift-resolved moieties. Furthermore, this is analogous to the selective 1D nuclear Overhauser effect spectroscopy (NOESY) experiment utilized in liquid-state NMR as a faster (1D instead of 2D) and often less ambiguous (direct sampling of the time domain data, coupled with increased signal averaging) alternative to 2D NOESY. Selective 1D 13 C– 13 C spin-diffusion methods are more time-efficient than their 2D counterparts such as proton-driven spin diffusion (PDSD) and dipolar-assisted rotational resonance. The additional time gained enables measurements of 13 C– 13 C spin-diffusion buildup curves and extraction of spin-diffusion time constants TSD, yielding detailed structural information. Specifically, selective 1D DARR difference buildup curves applied to 13 C-enriched hybrid poplar woody stems confirm strong spatial interaction between lignin and acetylated xylan polymers within poplar plant secondary cell walls, and an interpolymer distance of ~0.45–0.5 nm was estimated. Additionally, Tyr/Gly long-range correlations were observed on isotopically enriched black widow spider dragline silks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Behavior of Hydrogarnet‐Type Defects in Hydrous Stishovite at Various Temperatures and Pressures

Abstract Dense polymorphs of silica have been demonstrated experimentally to incorporate from 1.5 wt% to as much as 11.6 wt% H 2 O as OH groups, with implications for the hydrogen budgets of Earth and other planets. This OH is thought to enter the SiO 2 structure via a charge‐balanced substitution in which silicon vacancies (V Si ) are compensated by protonating four of the surrounding six oxygen atoms, often referred to as a hydrogarnet‐type defect. There are many possible configurations for this defect structure in dense silica, but the nature of these configurations and whether they can be distinguished experimentally is unknown. We present here density functional theory calculations that systematically assess the possible configurations of a hydrogarnet‐type defect in stishovite (rutile‐type SiO 2 ), with direct comparisons to experimental vibrational spectroscopy data. We predict that stishovite synthesized at 450 K and 10 GPa quenched to room temperature is dominated by a single defect type with tetrahedral geometry. This leads to OH stretching modes (2,500–3,000 cm −1 ) and SiOH bending modes (∼1,400–1,450 cm −1 ) largely consistent with experimentally observed modes. One remaining issue is that our calculations produce results compatible with experimental data on H to D exchange, but do not explain why a considerable fraction of the 1,420 cm −1 mode shifts by only 40 cm −1 in deuterated samples. At elevated pressures and temperatures, we find that a second square planar defect configuration also becomes favorable, leading to modes that should allow differentiation from the tetrahedral configuration.

Geochemistry & Geophysics↗

Structural asymmetry governs the assembly and GTPase activity of McrBC restriction complexes

Abstract McrBC complexes are motor-driven nucleases functioning in bacterial self-defense by cleaving foreign DNA. The GTP-specific AAA + protein McrB powers translocation along DNA and its hydrolysis activity is stimulated by its partner nuclease McrC. Here, we report cryo-EM structures of Thermococcus gammatolerans McrB and McrBC, and E. coli McrBC. The McrB hexamers, containing the necessary catalytic machinery for basal GTP hydrolysis, are intrinsically asymmetric. This asymmetry directs McrC binding so that it engages a single active site, where it then uses an arginine/lysine-mediated hydrogen-bonding network to reposition the asparagine in the McrB signature motif for optimal catalytic function. While the two McrBC complexes use different DNA-binding domains, these contribute to the same general GTP-recognition mechanism employed by all G proteins. Asymmetry also induces distinct inter-subunit interactions around the ring, suggesting a coordinated and directional GTP-hydrolysis cycle. Our data provide insights into the conserved molecular mechanisms governing McrB family AAA + motors.

59 BASIC BIOLOGICAL SCIENCES↗

Two-colour dissipative solitons and breathers in microresonator second-harmonic generation

Frequency conversion of dissipative solitons associated with the generation of broadband optical frequency combs having a tooth spacing of hundreds of giga-hertz is a topical challenge holding the key to practical applications in precision spectroscopy and data processing. The work in this direction is underpinned by fundamental problems in nonlinear and quantum optics. Here, we present the dissipative two-colour bright-bright and dark-dark solitons in a quasi-phase-matched microresonator pumped for the second-harmonic generation in the near-infrared spectral range. We also found the breather states associated with the pulse front motion and collisions. The soliton regime is found to be typical in slightly phase-mismatched resonators, while the phase-matched ones reveal broader but incoherent spectra and higher-order harmonic generation. Soliton and breather effects reported here exist for the negative tilt of the resonance line, which is possible only via the dominant contribution of second-order nonlinearity.

42 ENGINEERING↗

Determining the electrical conductivity of metals using the 2 MA Thor pulsed power driver

We present the development of a pulsed power experimental technique to infer the electrical conductivity of metals from ambient to high energy density conditions. The method is implemented on Thor, a moderate scale (1–2 MA) pulsed power driver. The electrical conductivity of copper at elevated temperature (>4000 K) and pressure (>10 GPa) is determined, and a new tabular material model is developed, guided by density functional theory, which preserves agreement with existing experimental data. Minor modifications (<10%) are found to be necessary to the previous Lee–More–Desjarlais model isotherms in the vicinity of the melt transition in order to account for observed discrepancies with the new experimental data. An analytical model for magnetic direct drive flyer acceleration and Joule heating induced vaporization based on the Tsiolkovsky “rocket equation” is presented to assess sensitivity of the method to minor changes in electrical conductivity.

47 OTHER INSTRUMENTATION↗

A compact x-ray diffraction system for dynamic compression experiments on pulsed-power generators

Pulsed-power generators can produce well-controlled continuous ramp compression of condensed matter for high-pressure equation-of-state studies using the magnetic loading technique. X-ray diffraction (XRD) data from dynamically compressed samples provide direct measurements of the elastic compression of the crystal lattice, onset of plastic flow, strength–strain rate dependence, structural phase transitions, and density of crystal defects, such as dislocations. Here, we present a cost-effective, compact, pulsed x-ray source for XRD measurements on pulsed-power-driven ramp-loaded samples. This combination of magnetically driven ramp compression of materials with a single, short-pulse XRD diagnostic will be a powerful capability for the dynamic materials’ community to investigate in situ dynamic phase transitions critical to equation of states. Finally, we present results using this new diagnostic to evaluate lattice compression in Zr and Al and to capture signatures of phase transitions in CdS.

47 OTHER INSTRUMENTATION↗

Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

Visualizing 3D molecular structures is crucial to understanding and predicting their chemical behavior. However, static 2D hand-drawn skeletal structures remain the preferred method of chemical communication. Here, we combine cutting-edge technologies in augmented reality (AR), machine learning, and computational chemistry to develop MolAR, an open-source mobile application for visualizing molecules in AR directly from their hand-drawn chemical structures. Users can also visualize any molecule or protein directly from its name or protein data bank ID and compute chemical properties in real time via quantum chemistry cloud computing. MolAR provides an easily accessible platform for the scientific community to visualize and interact with 3D molecular structures in an immersive and engaging way.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluating the diffusion of Kr in UO 2 and ADOPT TM using time-of-flight elastic recoil detection analysis (ToF-erda)

A combination of 300 keV 84 Kr ion implantation and Time-of-Flight Elastic Recoil Detection Analysis is utilized to investigate the diffusion of Kr in UO 2 and ADOPT TM fuels. Composition depth-profiles on the nanometer scale were obtained, both for as-implanted samples and after annealing at 800°C for 1 hour. Observed drifts in the 84 Kr profiles could be associated with short-range diffusion mechanisms. The approach employed here provides the possibility to make direct comparisons with atomistic scale modelling data, and can be of service as a separate effect test in line with the Accelerated Fuel Qualification initiative.

ADOPT UO2↗

A transient site balance model for atomic layer etching

We present a transient site balance model of plasma-assisted atomic layer etching of silicon (Si) with alternating exposure to chlorine gas (Cl 2 ) and argon ions (Ar + ). Molecular dynamics (MD) simulation results are used to provide parameters for the model. The model couples the dynamics of a top monolayer surface region ('top layer') and a perfectly mixed subsurface region ('mixed layer'). The differential equations describing the rates of change of the Cl coverage in the two layers are transient mass balances. Model predictions include Cl coverages and rates of etching of various species from the surface as a function of Cl 2 or Ar + fluence. The simplified phenomenological model reproduces the MD simulation results well over a range of conditions. Comparing model predictions directly to experimental optical emission spectroscopy data, as reported in a previous paper, provides further evidence of the accuracy of the model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

From natural language to control signals: a conceptual framework for semantic channel finding in complex experimental infrastructure

Modern experimental platforms such as particle accelerators, fusion devices, telescopes, and industrial process control systems expose tens to hundreds of thousands of control and diagnostic channels, accumulated over decades of hardware evolution. Operators and AI systems alike depend on informal expert knowledge, inconsistent naming conventions, and scattered documentation to locate the signals required for monitoring, troubleshooting, and automated control, creating a persistent bottleneck for reliability, scalability, and emerging language-model-driven interfaces. We formalize semantic channel finding, the task of mapping natural-language intent to concrete control-system signals, as a general problem in complex experimental infrastructure, and introduce a four-paradigm conceptual framework to guide architecture selection based on facility-specific data regimes. The paradigms span (i) direct in-context lookup over small, curated channel dictionaries, (ii) constrained hierarchical navigation through structured trees, (iii) interactive agent exploration using iterative reasoning and tool-based database queries, and (iv) ontology-grounded semantic search that decouples channel meaning from facility-specific naming conventions. We demonstrate the practical feasibility of each paradigm through proof-of-concept implementations at four operational facilities spanning two orders of magnitude in scale: from compact free-electron lasers to large synchrotron light sources, operating under diverse control-system architectures ranging from clean hierarchical naming schemes to legacy environments with decades of heterogeneous conventions. Where evaluated against expert-curated operational queries, these instantiations achieve 90%–97% accuracy, validating the framework’s applicability across real-world deployment scenarios. To accelerate adoption across the broader scientific and industrial control-system community, we release open-source, plug-and-play implementations of all three interactive paradigms-direct lookup, hierarchical navigation, and middle-layer exploration-within the Osprey framework, together with tools for channel database generation, interactive testing, and minimal-configuration deployment. This work establishes semantic channel finding as a foundational capability for human-centric and agentic AI interfaces at large-scale facilities, providing both a systematic framework for architecture design and practical resources to enable adoption without building custom infrastructure from scratch.

channel finding↗

The intrinsic alignment of red galaxies in DES Y1 redMaPPer galaxy clusters

ABSTRACT Clusters of galaxies trace the most non-linear peaks in the cosmic density field. The weak gravitational lensing of background galaxies by clusters can allow us to infer their masses. However, galaxies associated with the local environment of the cluster can also be intrinsically aligned due to the local tidal gradient, contaminating any cosmology derived from the lensing signal. We measure this intrinsic alignment in Dark Energy Survey (DES) Year 1 redMaPPer clusters. We find evidence of a non-zero mean radial alignment of galaxies within clusters between redshifts 0.1–0.7. We find a significant systematic in the measured ellipticities of cluster satellite galaxies that we attribute to the central galaxy flux and other intracluster light. We attempt to correct this signal, and fit a simple model for intrinsic alignment amplitude (AIA) to the measurement, finding AIA = 0.15 ± 0.04, when excluding data near the edge of the cluster. We find a significantly stronger alignment of the central galaxy with the cluster dark matter halo at low redshift and with higher richness and central galaxy absolute magnitude (proxies for cluster mass). This is an important demonstration of the ability of large photometric data sets like DES to provide direct constraints on the intrinsic alignment of galaxies within clusters. These measurements can inform improvements to small-scale modelling and simulation of the intrinsic alignment of galaxies to help improve the separation of the intrinsic alignment signal in weak lensing studies.

79 ASTRONOMY AND ASTROPHYSICS↗

Spectroscopic Characterization of redMaPPer Galaxy Clusters with DESI

Optical galaxy cluster identification algorithms such as redMaPPer promise to enable an array of astrophysical and cosmological studies, but suffer from biases whereby galaxies in front of and behind a galaxy cluster are mistakenly associated with the primary cluster halo. These projection effects caused by irreducible photometric redshift uncertainty must be quantified to facilitate the use of optical cluster catalogues. We present measurements of galaxy cluster projection effects and velocity dispersion using spectroscopy from the Dark Energy Spectroscopic Instrument. Our findings are as follows: we confirm that the fraction of redMaPPer putative member galaxies mistakenly associated with cluster haloes is richness dependent, being more than twice as large at low richness than high richness; we present the first spectroscopic evidence of an increase in projection effects with increasing redshift, by as much as 25 per cent from $z\sim 0.1$ to $z\sim 0.2$; moreover, we find qualitative evidence for luminosity dependence in projection effects, with fainter galaxies being more commonly far behind clusters than their bright counterparts; finally, we fit the scaling relation between measured mean spectroscopic richness and velocity dispersion, finding an implied linear scaling between spectroscopic richness and halo mass. We discuss further directions for the application of spectroscopic data sets to improve use of optically selected clusters to test cosmological models.

clusters↗

Binding energy of the 𝑇 𝑏⁢𝑏 tetraquark from lattice QCD with relativistic and nonrelativistic heavy-quark actions

We present a new determination of the $b\bar{b}$𝑢⁢𝑑 (𝐽 𝑃 = 1 + , 𝐼 = 0) tetraquark binding energy using lattice quantum chromodynamics (QCD) with domain-wall light quarks and a nonperturbatively tuned three-parameter anisotropic-clover “relativistic” action for the 𝑏 quarks. We also perform a direct comparison with a reanalysis of data generated in prior work using a lattice-nonrelativistic QCD (NRQCD) action for the 𝑏 quarks and otherwise identical parameters. Using the new data with relativistic 𝑏 quarks from seven different ensembles with multiple lattice spacings and pion masses, we perform combined chiral and continuum extrapolations and obtain (𝑚 𝑇 𝑏⁢𝑏 −𝑚 𝐵 −𝑚 𝐵* ) RHQ =(−76 ±23) MeV. For the NRQCD data from five ensembles, we perform chiral-only extrapolations and obtain (𝑚 𝑇 𝑏⁢𝑏 −𝑚 𝐵 −𝑚 𝐵* ) NRQCD = (−74 ±17 ±10) MeV. The lower magnitude of the results obtained here, compared to the original analysis in [Phys. Rev. D 100, 014503 (2019)], is due to the use of the symmetric parts of the correlation matrices with local four-quark operators only.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗