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NASA NTRS2016

Horizontal and Vertical Velocities Derived from the IDS Contribution to ITRF2014, and Comparisons with Geophysical Models

In the context of the 2014 realization of the International Terrestrial Reference Frame (ITRF2014), the International DORIS Service (IDS) has delivered to the IERS a set of 1140 weekly SINEX files including station coordinates and Earth orientation parameters, covering the time period from 1993.0 to 2015.0. From this set of weekly SINEX files, the IDS Combination Center estimated a cumulative DORIS position and velocity solution to obtain mean horizontal and vertical motion of 160 stations at 71 DORIS sites. The main objective of this study is to validate the velocities of the DORIS sites by comparison with external models or time series. Horizontal velocities are compared with two recent global plate models (GEODVEL 2010 and NNR-MORVEL56). Prior to the comparisons, DORIS horizontal velocities were corrected for Global Isostatic Adjustment (GIA) from the ICE-6G (VM5a) model. For more than half of the sites, the DORIS horizontal velocities differ from the global plate models by less than 2-3 mm/yr. For five of the sites (Arequipa, Dionysos/Gavdos, Manila, Santiago) with horizontal velocity differences wrt these models larger than 10 mm/yr, comparisons with GNSS estimates show the veracity of the DORIS motions. Vertical motions from the DORIS cumulative solution are compared with the vertical velocities derived from the latest GPS cumulative solution over the time span 1995.0-2014.0 from the University of La Rochelle (ULR6) solution at 31 co-located DORIS-GPS sites. These two sets of vertical velocities show a correlation coefficient of 0.83. Vertical differences are larger than 2 mm/yr at 23 percent of the sites. At Thule the disagreement is explained by fine-tuned DORIS discontinuities in line with the mass variations of outlet glaciers. Furthermore, the time evolution of the vertical time series from the DORIS station in Thule show similar trends to the GRACE equivalent water height.

DORIS↗

DOE OSTI2025

Multiple axions save high-scale inflation

Many models of dark matter QCD axion require inflation at a scale H inf ≲ 10 6 GeV ,which precludes a detectable tensor mode fluctuation. This constraint arises because the domain wall problem forces the Peccei-Quinn symmetry to be broken during inflation and the axions to be produced by the misalignment mechanism. Here, we point out that theories with multiple axions can evade this constraint, thereby allowing high-scale inflation with detectable tensor mode. The only requirement is a condition on the anomaly coefficients that ensures a unique minimum of the axion potential without fine-tuning or the introduction of small parameters.

Kondo, Dan [University of Tokyo (Japan). Kavli Ins↗

DOE OSTI2025

Bifunctionality of supported metal hydrodeoxygenation catalysts

The transition to sustainable energy relies on innovative methods to convert biomass-derived compounds into viable biofuels. In this study, the hydrodeoxygenation (HDO) of 6-undecanone is used as a model reaction to screen bifunctional catalysts, where metal sites facilitate hydrogenation and the support promotes deoxygenation, enabling high conversion and selectivity toward desirable alkanes for biofuel production. This reaction is particularly relevant as it represents a critical step in upgrading volatile fatty acids, derived from biomass, into long-chain hydrocarbons suitable for fuel applications. By examining a range of metals (nickel, cobalt, and tin) on different supports, it is revealed that the choice of metal–support combination is critical to catalyst performance. Zeolite beta's 3D microporous structure and adjustable acidity provide an ideal environment for fine-tuning metal–support interactions (MSIs), which are essential for balancing deoxygenation with alkane isomerization, a desirable trait for biofuels.

09 BIOMASS FUELS↗

NASA NTRS1981

Nimbus-7 scanning multichannel microwave radiometer /SMMR/ in-orbit performance appraisal

Calibration and processing techniques enacted during first year of operation of the Nimbus-7 scanning multichannel microwave radiometer (SMMR) are described. It was found that in-orbit calibration was necessary, as was fine-tuning of the geophysical parameter retrieval parameters to account for anomalies such as lower-than-expected polarization differences in ocean radiances. Phase shifts in the scan angles were corrected in order to avoid polarization mixing. Calibration constants to eliminate cross-talk and phase shift effects were established for radiation reflected from the earth, then averaged over data from 300 orbits to fit points on a sine curve to better than 0.2 K accuracy. An iterative approach was determined to be necessary due to signal anomalies caused by antenna dish oscillations. Global ocean and atmosphere parameters used to construct a radiation model of ten latitude bands are presented for use in radiation transfer equations.

Gloersen, P.↗

DOE OSTI2025

Latent space mapping: Revolutionizing predictive models for divertor plasma detachment control

The inherent complexity of boundary plasma, characterized by multi-scale and multi-physics challenges, has historically restricted high-fidelity simulations to scientific research due to their intensive computational demands. Consequently, routine applications such as discharge control and scenario development have relied on faster but less accurate empirical methods. This work introduces DivControlNN, a novel machine-learning-based surrogate model designed to address these limitations by enabling quasi-real-time predictions (i.e., ~ 0.2 ms) of boundary and divertor plasma behavior. Trained on over 70,000 2D UEDGE simulations from KSTAR tokamak equilibria, DivControlNN employs latent space mapping to efficiently represent complex divertor plasma states, achieving a computational speed-up of over 10 8 compared to traditional simulations while maintaining a relative error below 20% for key plasma property predictions. During the 2024 KSTAR experimental campaign, a prototype detachment control system powered by DivControlNN successfully demonstrated detachment control on its first attempt, even for a new tungsten divertor configuration and without any fine-tuning. These results highlight the transformative potential of DivControlNN in overcoming diagnostic challenges in future fusion reactors by providing fast, robust, and reliable predictions for advanced integrated control systems.

Artificial neural networks↗

DOE OSTI2025

A Grad-Shafranov model for compact quasisymmetric stellarators

A Grad-Shafranov equation (GSE) valid for compact quasisymmetric stellarators is derived by an asymptotic expansion around a vacuum field carried to first order. We obtain an equation for the existence of flux surfaces leading up to the GSE. The flux surface label must simultaneously satisfy the existence equation and the GSE, which generally leads to an overdetermined problem. We show how the overdetermined problem can be resolved within our model for a class of hybrid devices similar to that studied by Henneberg and Plunk [Phys. Rev. Res. 6, L022052 (2024)]. We are also able to solve the existence equation for flux surfaces analytically in the most general case by introducing a special coordinate system. This will enable us to carry out an optimization seeking to minimize the error in our GSE while obeying the flux surface existence equation, which will allow us to find solutions outside the class of hybrid devices. This will allow for a coarse-grained approximate search in the space of quasisymmetric equilibria that should be faster than a conventional stellarator optimization. Nevertheless, it would still be necessary to fine-tune the approximate solutions using conventional tools to obtain a more precise optimized equilibrium.

Nikulsin, N. (ORCID:0000000318611777)↗

DOE OSTI2026

Scalable Generation of High-fidelity Synthetic Population Ensembles

Used within social simulations, synthetic population ensembles enable uncertainty quantification (UQ) methods for obtaining more robust model inference and prediction. A synthetic population ensemble is a series of plausible virtual reconstructions of an area’s population at the granularity of people and residences, generated stochastically to preserve privacy of the source population survey’s respondents. In this paper, we demonstrate the production of large synthetic population ensembles for the U.S. via Oak Ridge National Laboratory’s UrbanPop framework to support modeling of high spatial resolution energy affordability metrics from nationwide social surveys in collaboration with the fusionACS project. The study involves two scenarios: creating ensembles for (1) 17 U.S. metropolitan areas in 2019 and (2) full U.S. Census Divisions in 2023, with each scenario consisting of 41 population instances (a base realization and 40 replicates). To accomplish this task at scale, we configured an integrated system within a research cloud, comprised of virtual containerizations, GPU-enhanced functionality, and orchestrated deployments of UrbanPop’s maturing Likeness Python ecosystem. Results demonstrate we maintained high-fidelity approximations of residential totals by areas of interest and the demographic characteristics of neighborhoods while reducing manual workflow burdens. Finally, we discuss plans to fine-tune and further develop our automated workflows for truly distributed job orchestration to increase computational efficiency, as well as provide an outlook for broadening applications of the ensembles.

Cluster computing↗

DOE OSTI2025

A molecular conveyor belt-associated protein controls the rotational direction of the bacterial type 9 secretion system

ABSTRACT Many bacteria utilize the type 9 secretion system (T9SS) for gliding motility, surface colonization, and pathogenesis. This dual-function motor supports both gliding motility and protein secretion, where rotation of the T9SS plays a central role. Fueled by the energy of the stored proton motive force and transmitted through the torque of membrane-anchored stator units, the rotary T9SS propels an adhesin-coated conveyor belt along the bacterial outer membrane like a molecular snowmobile, thereby enabling gliding motion. However, the mechanisms controlling the rotational direction and gliding motility of T9SS remain elusive. Shedding light on this mechanism, we find that in the gliding bacteriumFlavobacterium johnsoniae, deletion of the C-terminus of the conveyor belt-associated protein GldJ controls and, in fact, reverses the rotational direction of T9SS from counterclockwise (CCW) to clockwise (CW). This suggests that the interface between the conveyor belt-associated protein GldJ and the T9SS ring protein GldK plays an important role in controlling the directionality of T9SS, potentially by modulating its interaction with the stator complex GldLM, which drives motor rotation. Combined with MD simulation of the T9SS stator units GldLM, we suggest a “tri-component gearset” model where GldJ controls the rotational direction of its driver, the T9SS, thus providing adaptive sensory feedback to influence the motility of the gliding bacterium. IMPORTANCE The type 9 secretion system (T9SS) is fundamental to bacterial gliding motility, pathogenesis, and surface colonization. Our findings reveal that the C-terminal region of the conveyor belt-associated protein GldJ functions as a molecular switch which is capable of reversing the rotational direction of T9SS. Through the coordinated actions of the T9SS stator units (akin to a driving motor), the GldK ring (the gear that converts rotational energy into linear movement), and GldJ, this machinery forms a smart conveyor belt system reminiscent of flexible or cognitive mechanical conveyors. Such advanced conveyors can alter their direction to adapt to shifting demands. Here, we show that the bacterial T9SS similarly adjusts its rotational bias based on feedback from the conveyor belt-associated protein GldJ. This dual-role feedback mechanism underscores an evolved, controllable biological snowmobile, offering new avenues for studying how bacteria fine-tune motility in dynamic environments.

Microbiology↗

NASA NTRS2013

The Collection 6 'dark-target' MODIS Aerosol Products

Aerosol retrieval algorithms are applied to Moderate resolution Imaging Spectroradiometer (MODIS) sensors on both Terra and Aqua, creating two streams of decade-plus aerosol information. Products of aerosol optical depth (AOD) and aerosol size are used for many applications, but the primary concern is that these global products are comprehensive and consistent enough for use in climate studies. One of our major customers is the international modeling comparison study known as AEROCOM, which relies on the MODIS data as a benchmark. In order to keep up with the needs of AEROCOM and other MODIS data users, while utilizing new science and tools, we have improved the algorithms and products. The code, and the associated products, will be known as Collection 6 (C6). While not a major overhaul from the previous Collection 5 (C5) version, there are enough changes that there are significant impacts to the products and their interpretation. In its entirety, the C6 algorithm is comprised of three sub-algorithms for retrieving aerosol properties over different surfaces: These include the dark-target DT algorithms to retrieve over (1) ocean and (2) vegetated-dark-soiled land, plus the (3) Deep Blue (DB) algorithm, originally developed to retrieve over desert-arid land. Focusing on the two DT algorithms, we have updated assumptions for central wavelengths, Rayleigh optical depths and gas (H2O, O3, CO2, etc.) absorption corrections, while relaxing the solar zenith angle limit (up to 84) to increase pole-ward coverage. For DT-land, we have updated the cloud mask to allow heavy smoke retrievals, fine-tuned the assignments for aerosol type as function of season location, corrected bugs in the Quality Assurance (QA) logic, and added diagnostic parameters such as topographic altitude. For DT-ocean, improvements include a revised cloud mask for thin-cirrus detection, inclusion of wind speed dependence in the retrieval, updates to logic of QA Confidence flag (QAC) assignment, and additions of important diagnostic information. At the same time as we have introduced algorithm changes, we have also accounted for upstream changes including: new instrument calibration, revised land-sea masking, and changed cloud masking. Upstream changes also impact the coverage and global statistics of the retrieved AOD. Although our responsibility is to the DT code and products, we have also added a product that merges DT and DB product over semi-arid land surfaces to provide a more gap-free dataset, primarily for visualization purposes. Preliminary validation shows that compared to surface-based sunphotometer data, the C6, Level 2 (along swath) DT-products compare at least as well as those from C5. C6 will include new diagnostic information about clouds in the aerosol field, including an aerosol cloud mask at 500 m resolution, and calculations of the distance to the nearest cloud from clear pixels. Finally, we have revised the strategy for aggregating and averaging the Level 2 (swath) data to become Level 3 (gridded) data. All together, the changes to the DT algorithms will result in reduced global AOD (by 0.02) over ocean and increased AOD (by 0.02) over land, along with changes in spatial coverage. Changes in calibration will have more impact to Terras time series, especially over land. This will result in a significant reduction in artificial differences in the Terra and Aqua datasets, and will stabilize the MODIS data as a target for AEROCOM studie

Aerosol retrieval algorithms↗

DOE OSTI2025

Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys Using Optimized SCC-DFTB Parameters

Computation of optical properties using conventional time-dependent density functional theory (TD-DFT) is time-consuming and memory-intensive. In this study, we investigate the accuracy and efficiency of the density functional tight binding (DFTB) framework with newly optimized Slater–Koster (SK) parameters for modeling the structural, electronic properties, and absorption spectra of silver and gold nanoclusters and their alloys. Our investigation of the ground state (GS) properties demonstrates that the newly developed GS-SK parameters enable DFTB to closely approximate DFT-calculated bond lengths for octahedron, tetrahedron, icosahedra, and truncated octahedron with sizes Ag n /Au n (n = 19, 20, 38, 55), nanoclusters and Ag 20 /Au 20 nanoalloys, with a maximum deviation of approximately 0.15 Å. Formation energy results indicate that the GS-SK parameters can closely estimate changes in formation energies with alloy composition, and the comparison of electronic structures for Ag 20 , Au 20 , and AgAu alloy nanoclusters using the DFTB approximation reveals good agreement in the projected density of states (DOS) profiles and energy levels. A second set of SK parameters, ES-SK, has been developed to describe excited state (ES) properties, including the absorption spectra of silver octahedron Ag 19 , tetrahedral Ag n (n = 20, 56, 84), truncated octahedron Ag 38 , and icosahedra Ag 55 closed-shell clusters and their gold and alloy counterparts over a broad range of alloy compositions. This parametrization uses TD-DFTB calculations and fine-tunes the d and p eigenvalues by comparing them to reference absorption spectra from first-principles TD-DFT. This enables the generation of absorption spectra that closely match the reference spectra when plasmon excitation is dominant, as demonstrated by studying the plasmonic properties of icosahedral Ag n and Au n (n = 309 and 561) nanoparticles. This includes the rapid loss in plasmon quality when Au partially replaces Ag in alloy clusters. Furthermore, these results provide a foundation for addressing computational bottlenecks in plasmonics and with new prospects for applications in the quantum plasmonics for bimetallic alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1997

Improving Search Properties in Genetic Programming

With the advancing computer processing capabilities, practical computer applications are mostly limited by the amount of human programming required to accomplish a specific task. This necessary human participation creates many problems, such as dramatically increased cost. To alleviate the problem, computers must become more autonomous. In other words, computers must be capable to program/reprogram themselves to adapt to changing environments/tasks/demands/domains. Evolutionary computation offers potential means, but it must be advanced beyond its current practical limitations. Evolutionary algorithms model nature. They maintain a population of structures representing potential solutions to the problem at hand. These structures undergo a simulated evolution by means of mutation, crossover, and a Darwinian selective pressure. Genetic programming (GP) is the most promising example of an evolutionary algorithm. In GP, the structures that evolve are trees, which is a dramatic departure from previously used representations such as strings in genetic algorithms. The space of potential trees is defined by means of their elements: functions, which label internal nodes, and terminals, which label leaves. By attaching semantic interpretation to those elements, trees can be interpreted as computer programs (given an interpreter), evolved architectures, etc. JSC has begun exploring GP as a potential tool for its long-term project on evolving dextrous robotic capabilities. Last year we identified representation redundancies as the primary source of inefficiency in GP. Subsequently, we proposed a method to use problem constraints to reduce those redundancies, effectively reducing GP complexity. This method was implemented afterwards at the University of Missouri. This summer, we have evaluated the payoff from using problem constraints to reduce search complexity on two classes of problems: learning boolean functions and solving the forward kinematics problem. We have also developed and implemented methods to use additional problem heuristics to fine-tune the searchable space, and to use typing information to further reduce the search space. Additional improvements have been proposed, but they are yet to be explored and implemented.

Janikow, Cezary Z.↗

NASA NTRS2007

The Ares I-1 Flight Test--Paving the Road for the Ares I Crew Launch Vehicle

In accordance with the U.S. Vision for Space Exploration and the nation's desire to again send humans to explore beyond Earth orbit, NASA has been tasked to send human beings to the moon, Mars, and beyond. It has been 30 years since the United States last designed and built a human-rated launch vehicle. NASA is now building the Ares I crew launch vehicle, which will loft the Orion crew exploration vehicle into orbit, and the Ares V cargo launch vehicle, which will launch the Lunar Surface Access Module and Earth departure stage to rendezvous Orion for missions to the moon. NASA has marshaled unique resources from the government and private sectors to perform the technically and programmatically complex work of delivering astronauts to orbit early next decade, followed by heavy cargo late next decade. Our experiences with Saturn and the Shuttle have taught us the value of adhering to sound systems engineering, such as the "test as you fly" principle, while applying aerospace best practices and lessons learned. If we are to fly humans safely aboard a launch vehicle, we must employ a variety of methodologies to reduce the technical, schedule, and cost risks inherent in the complex business of space transportation. During the Saturn development effort, NASA conducted multiple demonstration and verification flight tests to prove technology in its operating environment before relying upon it for human spaceflight. Less testing on the integrated Shuttle system did not reduce cost or schedule. NASA plans a progressive series of demonstration (ascent), verification (orbital), and mission flight tests to supplement ground research and high-altitude subsystem testing with real-world data, factoring the results of each test into the next one. In this way, sophisticated analytical models and tools, many of which were not available during Saturn and Shuttle, will be calibrated and we will gain confidence in their predictions, as we gain hands-on experience in operating the first of two new launch vehicle systems. The Ares I-1 flight test vehicle (FTV) will incorporate a mix of flight and mockup hardware, reflecting a configuration similar in mass, weight, and shape (outer mold line or OML) to the operational vehicle. It will be powered by a four-segment reusable solid rocket booster (RSRB), which is currently in Shuttle inventory, and will be modified to include a fifth, inert segment that makes it approximately the same size and weight as the five segment RSRB, which will be available for the second flight test in 2012. The Ares I-1 vehicle configuration is shown. Each test flight has specific objectives appropriate to the design analysis cycle in progress. The Ares I-1 demonstration test, slated for April 2009, gives NASA its first opportunity to gather critical data about the flight dynamics of the integrated launch vehicle stack, understand how to control its roll during flight, and other characterize the severe stage separation environment that the upper stage will experience during future operational flights. NASA also will begin the process of modifying the launch infrastructure and fine-tuning ground and mission operational scenarios, as NASA transitions from the Shuttle to the Ares/Orion system.

Davis, Stephan R.↗

NASA NTRS2015

A Model for Jet-Surface Interaction Noise Using Physically Realizable Upstream Turbulence Conditions

This paper is a continuation of previous work in which a generalized Rapid Distortion Theory (RDT) formulation was used to model low-frequency trailing-edge noise. The research was motivated by proposed next-generation aircraft configurations where the exhaust system is tightly integrated with the airframe. Data from recent experiments at NASA on the interaction between high-Reynolds-number subsonic jet flows and an external flat plate showed that the power spectral density (PSD) of the far-field pressure underwent considerable amplification at low frequencies. For example, at the 900 observation angle, the low-frequency noise could be as much as 10dB greater than the jet noise itself. In this paper, we present predictions of the noise generated by the interaction of a rectangular jet with the trailing edge of a semi-infinite flat plate. The calculations are based on a formula for the acoustic spectrum of this noise source derived from an exact formal solution of the linearized Euler equations involving (in this case) one arbitrary convected scalar quantity and a Rayleigh equation Green's function. A low-frequency asymptotic approximation for the Green's function based on a two-dimensional mean flow is used in the calculations along with a physically realizable upstream turbulence spectrum, which includes a finite de-correlation region. Numerical predictions, based on three-dimensional RANS solutions for a range of subsonic acoustic Mach number jets and nozzle aspect ratios are compared with experimental data. Comparisons of the RANS results with flow data are also presented for selected cases. We find that a finite decorrelation region increases the low-frequency algebraic decay (the low frequency "rolloff") of the acoustic spectrum with angular frequency thereby producing much closer agreement with noise data for Strouhal numbers less than 0.1. Secondly, the large-aspectratio theory is able to predict the low-frequency amplification due to the jet-edge interaction reasonably well, even for moderate aspect ratio nozzles. We show also that the noise predictions for smaller aspect ratio jets can be fine-tuned using the appropriate RANS-based mean flow and turbulence properties.

Jet↗

NASA NTRS2015

A Model for Jet-Surface Interaction Noise Using Physically Realizable Upstream Turbulence Conditions

Aircraft↗

NASA NTRS2016

A Model for Jet-Surface Interaction Noise Using Physically Realizable Upstream Turbulence Conditions

This paper is a continuation of previous work in which a generalized Rapid Distortion Theory (RDT) formulation was used to model low-frequency trailing-edge noise. The research was motivated by proposed next-generation aircraft configurations where the exhaust system is tightly integrated with the airframe. Data from recent experiments at NASA on the interaction between high-Reynolds-number subsonic jet flows and an external flat plate showed that the power spectral density (PSD) of the far-field pressure underwent considerable amplification at low frequencies. For example, at the 90deg observation angle, the low-frequency noise could be as much as 10 dB greater than the jet noise itself. In this paper, we present predictions of the noise generated by the interaction of a rectangular jet with the trailing edge of a semi-infinite flat plate. The calculations are based on a formula for the acoustic spectrum of this noise source derived from an exact formal solution of the linearized Euler equations involving (in this case) one arbitrary convected scalar quantity and a Rayleigh equation Green's function. A low-frequency asymptotic approximation for the Green's function based on a two-dimensional mean flow is used in the calculations along with a physically realizable upstream turbulence spectrum, which includes a finite decorrelation region. Numerical predictions of the sound field, based on three-dimensional RANS solutions to determine the mean flow, turbulent kinetic energy and turbulence length and time scales, for a range of subsonic acoustic Mach number jets and nozzle aspect ratios are compared with experimental data. Comparisons of the RANS results with flow data are also presented for selected cases. We find that a finite decorrelation region in the turbulence spectrum increases the low-frequency algebraic decay (the low frequency "roll-off") of the acoustic spectrum with angular frequency thereby producing much closer agreement with noise data for Strouhal numbers less than 0.1. Secondly, the large-aspect-ratio theory is able to predict the low-frequency amplification due to the jet-edge interaction reasonably well, even for moderate aspect ratio nozzles. We show also that the noise predictions for smaller aspect ratio jets can be fine-tuned using the appropriate RANS-based mean flow and turbulence properties.

Jet↗

DOE OSTI2026

Thiol post-translational modifications modulate allosteric regulation of the OpcA–G6PDH complex through conformational gate control

In cyanobacteria, the redox-sensitive protein OpcA acts as a metabolic switch for G6PDH, enabling rapid adjustment of reducing power generation from glycogen catabolism and thereby precisely regulating carbon flux between anabolic and catabolic pathways. Although redox-sensitive cysteines in OpcA are known to regulate G6PDH, the mechanisms by which redox post-translational modifications (PTMs) on OpcA control G6PDH structure and activity remain unclear. Here, we combine computational modeling with experimental redox proteomics in Synechococcus elongatus PCC 7942 to dissect this mechanism. Experimentally, redox proteome analysis revealed differential redox PTM patterns, particularly on cysteines within the G6PDH-binding site of OpcA. These environmentally sensitive PTM changes at the interface suggest that thiol modifications in this region form a key regulatory node. More broadly, redox proteomics identified site-specific cysteine modifications under light/dark transitions and circadian cycling, linking distinct redox regimes to discrete PTM states. We employed PTM-Psi simulations to show that thiol PTMs near the OpcA–G6PDH interface are critical for allosteric regulation of G6PDH. The thiol PTMs on OpcA affect a putative gate region in G6PDH for substrate ingress and product egress as well as key hydrogen-bond networks within the active site. We infer that PTMs on OpcA tune the conformational landscapes of individual G6PDH subunits toward functionally relevant configurations according to environmental gradients, biasing the enzyme toward catalytically favorable states. Together, our results reveal a molecular mechanism in which thiol PTMs on OpcA modulate G6PDH structure and function through PTM-induced reorganization of conformational dynamics and allosteric communication. These findings demonstrate that PTM-level regulation provides a critical control layer from genotypes to phenotypes that enables cyanobacteria to rapidly adapt to environmental fluctuations through precise metabolic fine-tuning.

Allosteric regulation↗

DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗

DOE OSTI2025

Studying the Power Sources behind Type Ic Supernovae

Astrophysical transients can be powered by a broad range of energy sources, including shock heating (internal and external shocks), decay of radioactive isotopes, and long-lived central engines (magnetar and fallback). The dominant energy source for astrophysical transients depends on the nature of the explosive engine and its progenitor. To model all transients, light-curve codes must include all of these energy sources. Here, we present a supernova light-curve code implementing analytic source models to compare the role of different energy sources in these transients. To demonstrate the utility of this code, we conduct an extensive study of Type Ic broad-line (Ic-BL) supernovae. A diverse set of energy sources have been linked to Ic-BL supernovae, making them an excellent candidate for this light-curve code. In this paper, we explore which features of the explosion (mass, velocity, etc.) affect the Type Ic supernovae light curves, focusing on shock-interaction and radioactive-decay energy sources. Although the explosion properties under both energy sources can be tuned to match the peak emission, matching the light-curve evolution in many Ic-BL supernovae requires fine-tuned conditions. We find that shock interactions in the stellar wind are likely to be the dominant energy source at peak for these supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗