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DOE OSTI2024

Skeletal Kinetics Reduction for Astrophysical Reaction Networks

A novel methodology is developed to extract accurate skeletal reaction models for nuclear combustion. Local sensitivities of isotope mass fractions with respect to reaction rates are modeled based on the forced optimally time-dependent (f-OTD) scheme. These sensitivities are then analyzed temporally to generate skeletal models. The methodology is demonstrated by conducting skeletal reduction of constant density and temperature burning of carbon and oxygen relevant to Type Ia supernovae (SNe Ia). The 495-isotopes Torch model is chosen as the detailed reaction network. A map of maximum production of 56 Ni in SNe Ia is produced for different temperatures, densities, and proton-to-neutron ratios. The f-OTD simulations and the sensitivity analyses are then performed with initial conditions from this map. A series of skeletal models are derived and their performances are assessed by comparison against currently existing skeletal models. Previous models have been constructed intuitively by assuming the dominance of α-chain reactions. The comparison of the newly generated skeletal models against previous models is based on the predicted energy release and 44 Ti and 56 Ni abundances by each model. The consequences of ye ≠ 0.5 in the initial composition are also explored where ye is the electron fraction. The simulated results show that 56 Ni production decreases by decreasing ye as expected, and that the 43 Sc is a key isotope in proton and neutron channels toward 56 Ni production. It is shown that an f-OTD skeletal model with 150 isotopes can accurately predict the 56Ni abundance in SNe Ia for ye ≲ 0.5 initial conditions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Cholesterol modulates membrane elasticity via unified biophysical laws

Cholesterol and lipid unsaturation underlie a balance of opposing forces that features prominently in adaptive cell responses to diet and environmental cues. These competing factors have resulted in contradictory observations of membrane elasticity across different measurement scales, requiring chemical specificity to explain incompatible structural and elastic effects. Here, we demonstrate that – unlike macroscopic observations – lipid membranes exhibit a unified elastic behavior in the mesoscopic regime between molecular and macroscopic dimensions. Using nuclear spin techniques and computational analysis, we find that mesoscopic bending moduli follow a universal dependence on the lipid packing density regardless of cholesterol content, lipid unsaturation, or temperature. Our observations reveal that compositional complexity can be explained by simple biophysical laws that directly map membrane elasticity to molecular packing associated with biological function, curvature transformations, and protein interactions. The obtained scaling laws closely align with theoretical predictions based on conformational chain entropy and elastic stress fields. These findings provide unique insights into the membrane design rules optimized by nature and unlock predictive capabilities for guiding the functional performance of lipid-based materials in synthetic biology and real-world applications.

Kumarage, Teshani [Virginia Polytechnic Inst. and ↗

NASA NTRS2000

Development of X-33/X-34 Aerothermodynamic Data Bases: Lessons Learned and Future Enhancements

A synoptic of programmatic and technical lessons learned in the development of aerothermodynamic data bases for the X-33 and X-34 programs is presented in general terms and from the perspective of the NASA Langley Research Center Aerothermodynamics Branch. The format used is that of the "aerothermodynamic chain," the links of which are personnel, facilities, models/test articles, instrumentation, test techniques, and computational fluid dynamics (CFD). Because the aerodynamic data bases upon which the X-33 and X-34 vehicles will fly are almost exclusively from wind tunnel testing, as opposed to CFD, the primary focus of the lessons learned is on ground-based testing. The period corresponding to the development of X-33 and X-34 aerothermodynamic data bases was challenging, since a number of other such programs (e.g., X-38, X-43) competed for resources at a time of downsizing of personnel, facilities, etc., outsourcing, and role changes as NASA Centers served as subcontractors to industry. The impact of this changing environment is embedded in the lessons learned. From a technical perspective, the relatively long times to design and fabricate metallic force and moment models, delays in delivery of models, and a lack of quality assurance to determine the fidelity of model outer mold lines (OML) prior to wind tunnel testing had a major negative impact on the programs. On the positive side, the application of phosphor thermography to obtain global, quantitative heating distributions on rapidly fabricated ceramic models revolutionized the aerothermodynamic optimization of vehicle OMLs, control surfaces, etc. Vehicle designers were provided with aeroheating information prior to, or in conjunction with, aerodynamic information early in the program, thereby allowing trades to be made with both sets of input; in the past only aerodynamic data were available as input. Programmatically, failure to include transonic aerodynamic wind tunnel tests early in the assessment phase led to delays in the optimization phase, as OMLs required modification to provide adequate transonic aerodynamic performance without sacrificing subsonic and hypersonic performance. Funding schedules for industry, based on technical milestones, also presented challenges to aerothermodynamics seeking optimum flying characteristics across the subsonic to hypersonic speed regimes and minimum aeroheating. This paper is concluded with a brief discussion of enhancements in ground-based testing/CFD capabilities necessary to partially/fully satisfy future requirements.

Miller, C. G.↗

DOE OSTI2026

Machine Learning Framework for Characterizing Processing–Structure Relationship in Block Copolymer Thin Films

The morphology of block copolymers (BCPs) critically influences material properties and applications. This work introduces a machine learning (ML)-enabled, high-throughput framework for analyzing grazing incidence small-angle X-ray scattering (GISAXS) data and atomic force microscopy (AFM) images to characterize BCP thin film morphology. A convolutional neural network was trained to classify AFM images by surface features, achieving 97% testing accuracy. Classified images were then analyzed to extract 2D grain size measurements from the samples in a high-throughput manner. ML models were trained to predict domain orientation based on processing parameters such as solvent ratio, additive type, and additive ratio. GISAXS-based properties were predicted with strong performances (R 2 > 0.75), while AFM-based property predictions were less accurate (R 2 < 0.60), likely due to the localized nature of AFM measurements compared to the bulk information captured by GISAXS. Beyond model performance, interpretability was addressed using SHapley Additive exPlanations (SHAP). SHAP analysis revealed that the additive ratio had the largest impact on morphological predictions, where additive provides the BCP chains with increased volume to rearrange into thermodynamically favorable morphologies. This interpretability helps validate model predictions and offers insight into parameter importance. Altogether, the presented framework combining high-throughput characterization and interpretable ML offers an approach to exploring and optimizing BCP thin film morphology across a broad processing landscape.

36 MATERIALS SCIENCE↗

NASA NTRS2024

Mineral Dust Optical Properties for Remote Sensing and Global Modeling: A Review

Dust plays a key role in many Earth system processes and is ubiquitous in the Martian atmosphere. Various intensive field campaigns, laboratory analyses, space-based remote sensing missions, and global modeling efforts aim to characterize dust optical properties. This is a bountiful time for dust scientists, and yet the interpretation of retrievals and comparison to models remains complicated by various conflicting assumptions that are part of each algorithm. For example, the conversion of satellite radiance measurements into products like aerosol optical depth for model evaluation depends upon aerosol properties like particle size and shape that are often prescribed and not part of the retrieval. Conversely, the model calculation of aerosol optical depth often uses different assumptions. The goal of this review is to first document algorithmic assumptions by various satellite retrieval products and models, and identify where there is consistency and where there are differences. In general, the differences documented in this paper reflect uncertainties resulting from incomplete observational characterization of dust aerosols and limitations in our understanding. Second, we note what observations might reduce uncertainties in our knowledge and bring greater consistency to retrievals and models, allowing for a more rigorous and harmonious comparison. The lack of comprehensive and realistic shape models for dust is an outstanding issue, such that closure between forward modeling from particle refractive index, shape, and size and observed optical properties cannot be achieved. Limitations in the computational methods that must be applied to model scattering from complex shapes also makes accurate optical modeling for dust challenging. Field observations indicate the persistence of coarse and giant dust particles at higher altitudes and farther downwind from their source than previously expected. Remote sensing retrieval algorithms based on observations at visible wavelengths have limited sensitivity to these particles and generally do not consider them, although a recent product based on longwave radiances is encouraging. Current measurements of the refractive index of bulk dust and fundamental dust minerology components such as hematite vary widely, inhibiting attempts to represent the variability in dust optical properties and forcing, as expected from different major dust source regions on Earth that have varying mineralogical composition. Some remote sensing retrieval algorithms allow for limited refractive index variability in their inversion solutions through mixing with other fine mode aerosol models, or optimizing the single scattering albedo, but Earth system models surveyed for this paper assume a globally uniform, size-invariant refractive index. Although no Martian dust samples have yet been returned to Earth, remote sensing observations indicate that Martian dust is globally homogenous in composition, and a single spectral refractive index assumption has been widely adopted to represent Martian dust. The lack of comprehensive, statistically representative measurements of dust particle microphysical properties (size distribution, morphology, complex index of refraction spectra, internal structure heterogeneity), and the resulting optical properties, limits our ability to verify the fidelity of these assumptions. A chain of measurements is needed, ranging from characterizing individual dust mineralogy components (e.g., pure hematite and goethite) to in situ sampling of complex atmospheric aerosol mixtures. Such results could be applied to both remote sensing retrievals that characterize the optical properties of the total aerosol burden in the atmosphere from total radiance measurements, and to global models that represent the total aerosol burden in the atmosphere by building it up from the balance of individual aerosol sources and sinks.

Aeolian dust↗

DOE OSTI2026

Capturing the fractocohesive length scale in elastomers through a statistical mechanics-based gradient enhanced damage model

Here, this study aims to examine modeling flaw sensitivity in elastomers. The direct incorporation of polymer chain statistical mechanics considerations into a continuum stretch-based gradient-enhanced damage formulation, in turn, allows a representation of diffuse chain damage and fracture events that align with known micromechanical mechanisms. Through a series of numerical experiments, we simulate crack propagation and extract the fracture energy as an output of the model, while keeping track of the micromechanical signatures of diffuse chain damage that accommodate fracture propagation and eventually influence flaw sensitivity. Finally, by combining the fracture toughness and the work to rupture, we identify a fractocohesive length of the material, corresponding to the full width of the damage process zone. As the damage-to-fracture cascade in the proposed GED model is influenced by the introduction of a length scale associated with network imperfection and long-range load transfer, the emerging relationship of the two length scales is discussed, providing a potential link between microscopic damage mechanisms and the observed macroscopic fracture response.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Nanoscale elemental and morphological imaging of nitrogen-fixing cyanobacteria

Nitrogen-fixing cyanobacteria bind atmospheric nitrogen and carbon dioxide using sunlight. This experimental study focused on a laboratory-based model system, Anabaena sp., in nitrogen-depleted culture. When combined nitrogen is scarce, the filamentous prokaryotes reconcile photosynthesis and nitrogen fixation by cellular differentiation into heterocysts. To better understand the influence of micronutrients on cellular function, 2D and 3D synchrotron X-ray fluorescence mappings were acquired from whole biological cells in their frozen-hydrated state at the Bionanoprobe, Advanced Photon Source. To study elemental homeostasis within these chain-like organisms, biologically relevant elements were mapped using X-ray fluorescence spectroscopy and energy-dispersive X-ray microanalysis. Higher levels of cytosolic K + , Ca 2+ , and Fe 2+ were measured in the heterocyst than in adjacent vegetative cells, supporting the notion of elevated micronutrient demand. P-rich clusters, identified as polyphosphate bodies involved in nutrient storage, metal detoxification, and osmotic regulation, were consistently co-localized with K + and occasionally sequestered Mg 2+ , Ca 2+ , Fe 2+ , and Mn 2+ ions. Machine-learning-based k-mean clustering revealed that P/K clusters were associated with either Fe or Ca, with Fe and Ca clusters also occurring individually. In accordance with XRF nanotomography, distinct P/K-containing clusters close to the cellular envelope were surrounded by larger Ca-rich clusters. The transition metal Fe, which is a part of nitrogenase enzyme, was detected as irregularly shaped clusters. The elemental composition and cellular morphology of diazotrophic Anabaena sp. was visualized by multimodal imaging using atomic force microscopy, scanning electron microscopy, and fluorescence microscopy. This paper discusses the first experimental results obtained with a combined in-line optical and X-ray fluorescence microscope at the Bionanoprobe.

Anabaena sp↗

NASA NTRS1994

Evidence for eddy formation in the eastern Arabian Sea during the northeast monsoon

The seasonal formation of a large (500-800 km diameter) anticyclonic eddy in the upper 300-400 m of the eastern Arabian Sea during the northest monsoon period (December-April) is indicated fom hydrographic and satellite altimetry sea level observations, as well as from numerical model experiments. The center of the eddy circulation is approximately 10 deg N, 70 deg E, just to the west of the north-south Laccadive Island chain. In this paper the eddy is called the Laccadive High (LH). In some ways it is like a mirrorlike counterpart to the Great Whirl that develops during the southwest monsoon of the Somali coast (western Arabian Sea). The LH occurs at the same latitude but on the opposite side of the basin during the reversed monsoon. It is different from the Great Whirl, however, in its formation process, its intensity, and its decay. The hydrographic data obtained from surveys all during a single season give sufficiently close station spacing to allow reasonable contouring of the geopotential surfaces and of the properties within and around the LH region with minimum time aliasing. The Geostat altimeter record extends over 4 years, during which the seasonal variability of the LH indicates a dynamic relief of approximately 15-20 cm, which is in good agreement with the hydrographics observations. The altimetry time series also suggests a westward translation of the LH by January with a subsequent dissipation in midbasin. The model used is a wind-forced three-layer primitive equation model which depicts a LH agreement with the timing, position, and amplitude of both the hydrographic and altimetric measurements. The numerical simulation includes a passive tracer located in the Western Bay of Bengal; the western advection of the tracer around the south coasts of Sri Lanka and India in December and January is consistent with the appearance of low-salinity water observed to extend into the Arabian Sea during this period. The modeling studies suggest that both local and remote forcing are important in formation of the LH.

Bruce, John G.↗

NASA NTRS1980

Studies on questions of design and construction of chain scraper conveyors

The basic behavior of mining crushed goods in chain scraper conveyors was examined using a special test stand. The characteristics resistance lines of the upper end-piece were determined for conveyor idle as a function of the determinative crushed good characteristics (granular structure, moisture content, type of goods) on the size of the conveyor load, on the conveyor construction and on the stopped time of the conveyor. Crushed goods with a narrow granular profile and sphere-like grains caused about 35% greater resistance than fine coal and raw coal with broad granular profile. For goods containing water more than 10% by weight, the solids friction retreated in favor of flow friction. The coefficient of resistance decreased considerably in the range of lower speeds and then increased with increasing conveyor speed. The conveyance of sandstone ore required about 280% greater specific drive than the conveyance of raw coal. Resistance coefficients for coal and raw coal showed no dependence on the design of the conveyor. Start-up of loaded conveyors after longer stop times was simulated and the specific break-loose force was determined.

Guder, H.↗

DOE OSTI2025

A chain stretch-based gradient-enhanced model for damage and fracture in elastomers

Similar to quasi-brittle materials, it has been recently shown that elastomers can exhibit a macroscopically diffuse damage zone that accompanies the fracture process. In this study, we introduce a stretch-based gradient-enhanced damage (GED) model that allows the fracture to localize and also captures the development of a physically diffuse damage zone. This capability contrasts with the paradigm of the phase field method for fracture, where a sharp crack is numerically approximated in a diffuse manner. Capturing fracture localization and diffuse damage in our approach is achieved by considering nonlocal effects that encompass network topology, heterogeneity, and imperfections. These considerations motivate the use of a statistical damage function dependent upon the nonlocal deformation state. From this model, fracture toughness is realized as an output. While GED models have been classically utilized for damage modeling of structural engineering materials (e.g., concrete), they face challenges when trying to capture the cascade from damage to fracture, often leading to damage zone broadening (de Borst and Verhoosel, 2016). This deficiency contributed to the popularity of the phase-field method over the GED model for elastomers and other quasi-brittle materials. Other groups have proceeded with damage-based GED formulations that prove identical to the phase-field method (Lorentz et al., 2012), but these inherit the aforementioned limitations. To address this issue in a thermodynamically consistent framework, we implement two modeling features (a nonlocal driving force bound and a simple relaxation function) specifically designed to capture the evolution of a physically meaningful damage field and the simultaneous localization of fracture, thereby overcoming a longstanding obstacle in the development of these nonlocal strain- or stretch-based approaches. Here, we discuss several numerical examples to understand the features of the approach at the limit of incompressibility, and compare them to the phase-field method as a benchmark for the macroscopic response and fracture energy predictions.

Elastomers↗

NASA NTRS2002

Surface Processes of Faceted Growth

Atomic force microscopy and high precision optical interferometry allow to analyze the processes that are in the core of our present understanding of faceted crystal growth. Some of these processes will be reviewed. Recent experiments suggest that the Gibbs-Thomson Law (GTL) may not be applicable to the weakly fluctuating strongly polygonized steps, with low kink density. Propagation rate of a straight short step segment changes with the segment length much steeper than predicted by GTL. If the step fluctuations are still well developed, the typical transition length may be determined just by the radius of rounded comers of the polygonized step. If fluctuations do not have enough time to develop, the kinetic effects may be essential. Indeed, 'communications' between comers of a short straight step segment may occur and, thus, the GTL may be implemented only via kink exchange. E.g., dissolutions of this short segment at macroscopic equilibrium occurs as follows: The kinks are split from one comer as a result of fluctuations, and annihilate with kinks of the opposite sign generated by another comer. Similarly, an exchange via chain of kinks on a rough step is the mechanism to implement the GT Law. If there is a supersaturation with respect to a large crystal, the kinks not only diffuse along the step, but move back the generating comers. This 'wind' prevents communication between the comers and places upper limit supersaturation only below which GTL is applicable. Steps replace kinks in the 3D case, though, of course, another dimensionality brings about another physics. Another specific problem to think about is if fluctuations are always fast enough to provide enough kinks for linear dependence of step rate on supersaturation. Increasing azimuthal polygonization of growth hillocks is a sign of insufficient fluctuation rate. Morphological stability of vicinal faces is usually considered on the basis of mutually parallel steps. Azimuthal anisotropy and interlacing of step bunches inducing the well known bunch splitting is another challenge. Among other challenging problems are: existence of surface diffusion on the crystal/so1ution interface, step interaction in solutions, achievement of step flow modes from liquids, impurity effects. New phenomena essential in biomacromolecular crystallization is another interesting area.

Chernov, A.↗

NASA NTRSDate not supplied

REACTER: A Heuristic Method for Reactive Molecular Dynamics

REACTER (www.reacter.org) is a heuristic protocol that enables the simulation of complex reactions using atomistic molecular dynamics (MD) with a fixed-valence force field. Incorporating reactions into classical MD with this approach allows modeling of reactive systems over greatly-increased time scales, enabling systems to be modeled with MD that would not otherwise be feasible. One or more competing multi-step reactions or series of reactions can be invoked simultaneously. Special treatment can be applied to neighboring atoms to relax high energy configurations while the simulation progresses. The original version of REACTER, which was implemented in the open-source LAMMPS simulation package as fix bond/react, was only available for serial simulations. This work describes the expansion of fix bond/react for use in parallel simulations, as well as the addition of various new options, including deletion of reaction by-products, reversible reactions, and custom reaction constraints. These new capabilities are demonstrated through large-scale simulations (200,000+ atoms) of the polymerization of polystyrene and nylon 6,6. The morphologies of both polymers are analyzed after reaching >99% extent of polymerization. Finally, the newly-added reversible reactions feature is demonstrated by rupturing these highly-entangled systems under uniaxial strain by defining a chain scission reaction.

polymer simulations, molecular dynamics↗

NASA NTRS2000

All-Optical Micro Motors Based on Moving Gratings in Photosensitive Media

An all-optical micro motor with a rotor driven by a traveling wave of surface deformation of a stator being in contact with the rotor is being studied. Instead of an ultrasonic wave produced by an electrically driven piezoelectric actuator as in ultrasonic motors, the wave is a result of a photo induced surface deformation of a photosensitive material produced by a traveling holographic grating. Two phase modulated coherent optical beams generate the grating. Several types of photosensitive materials are studied such as photorefractive crystals, photosensitive piezoelectric ceramics, and side-chain liquid crystalline polyesters. In order to be considered as a possible candidate for micro motors, the material should exhibit surface deformation produced by moving grating of the order of 10 micron. Deformations produced by static holographic gratings are studied in photorefractive crystals of LiNbO3 using high vertical resolution surface profilometer Dektak 3 and surface interferometer WYKO. An experimental set-up with moving grating has been developed. The set-up uses a two-beam interferometry configuration with one beam being reflected by a thin mirror mounted on a loud speaker. A ramp voltage signal generator drives the speaker. Changing voltage, polarity, and frequency of the signal can easily generate vibrating gratings or moving gratings in both directions. A vibrating grating has been applied to a photorefractive crystal of BSO controlled by an external electric field of the order of 104 V/cm. We have additionally studied effects of moving grating interaction with light absorbing fluids such as solutions of 2,9,16,23-Tetrakis(phenylthio)-29H, 31 Hphthalocyanine in chlorobenzene in capillary tubes. The purpose of using a liquid is to show that the moving gratings can force a liquid to shift. The interaction of a single low power focused laser beam at 633 nm with such fluid produced an intensive circular motion, which also might be applied to all-optical micro motors or actuators.

Curley, M.↗

NASA NTRS2019

Analyses and Methods of Solid Rocket Motor Material Irradiation at Marshall Space Flight Center

The search for life on other worlds is among humanity’s greatest endeavors. Europa represents the most probable location to discover extraterrestrial life in our solar system, owing to its surface composition of ice covering a liquid water ocean, warmed by the tidal forces of its orbit around Jupiter. Unfortunately, the Jovian system hosts the most intense planetary radiation environment in the solar system due to the charged particles, namely electrons and protons, trapped by Jupiter’s immense magnetic field. Any mission that attempts to approach or land on Europa must survive this radiation environment [Hand et al, 2017]. Radiation effects were identified as a priority risk to the successful development of a de-orbit stage and solid rocket motor (SRM) early in the Europa Lander De-orbit Stage project concept. The effects of primary concern tend to occur very near the outer surface of the SRM. The charged particles deposit their energy quickly and are mostly stopped in the outer metallic case, but a significant portion of radiation penetrates through the bondline and outer propellant regions. High doses of ionizing radiation are known to cause significant changes to mechanical properties of many materials, especially polymers. For polymers such as the rubber-like materials (elastomers) in a solid rocket motor, the primary damage mechanism is known as cross-linking, in which ionization causes the restructuring of the matrix of long polymer chains. Ionization energy breaks the long polymer chains and allows formation of new cross-linked bonding sites. This hardens and often strengthens the polymer, but at the cost of decreased flexibility (or modulus). Propellant, insulation, liner, and pyrotechnic materials were identified as higher risk items, and so were irradiated at Marshall Space Flight Center (MSFC) for investigation of changes in mechanical and ballistic properties. This process required significant levels of analysis to evaluate how the radiation environment evolves within the spacecraft during the mission, and also to evaluate how dose is delivered into test articles within the irradiating facilities.

Caffrey, Jarvis↗

NASA NTRS2019

Analyses and Methods of Solid Rocket Motor Material Irradiation at Marshall Space Flight Center

Caffrey, Jarvis↗

NASA NTRS2003

Insights into the Processing of Carbon by Early Microbial Ecosystems

Interactions between Earth and the biosphere that were crucial for early biological evolution also influenced substantially the processes that circulate C between its reservoirs in the atmosphere, ocean, crust and mantle. The C-13 C-12 values of crustal carbonates and organics have recorded changes both in biological discrimination and in the relative rates of burial of organics and carbonates. A full interpretation of these patterns needs further isotopic studies of microbial ecosystems and individual anaerobes. Thus we measured carbon isotope discrimination during autotrophic and heterotrophic growth of pure cultures of sulfate-reducing bacteria and archaea (SRB and SRA). Discrimination during CO2 assimilation is significantly larger than during heterotrophic growth on lactate or acetate. SRB grown lithoautotrophically consumed less than 3% of available CO2 and exhibited substantial discrimination, as follows: Desulfobacterium autotrophicum (alpha 1.0100 to 1.0123), Desulfobacter hydrogenophilus (alpha = 0.0138), and Desulfotomuculum acetoxidans (alpha = 1.0310). Mixotrophic growth of Desulfovibrio desulfuricans on acetate and CO2 resulted in biomass with delta C-13 composition intermediate to that of the substrates. We have recently extended these experiments to include the thermophilic SRA Archeoglobus spp. Ecological forces also influence isotopic discrimination. Accordingly, we quantified the flow of C and other constituents in modern marine cyanobacterial mats, whose ancestry extends back billions of years. Such ecosystem processes shaped the biosignatures that entered sediments and atmospheres. At Guerrero Negro, BCS, Mexico, we examined mats dominated by Microcoleus (subtidal) and Lyngbya (intertidal to supratidal) cyanobacteria. During 24 hour cycles, we observed the exchange of O2 and dissolved inorganic C (DIC) between mats and the overlying water. Microcoleus mats assimilated near-equal amounts of DIC during the day as they released at night, but Lyngbya mats typically showed net uptake of DIC over the diel cycle. Patterns of O2 daytime release and nighttime uptake mirrored these DIC trends in both mat types. Nighttime DIC effluxes from Microcoleus mats were equivalent in the presence versus absence of O2, whereas nighttime DIC effluxes from Lyngbya mats dropped markedly in the absence of O2. Thus aerobic diagenesis was more important in Lyngbya mats than in Microcoleus mats, perhaps because trapped O2 bubbles persist only in Lyngbya mats at night and thus sustain populations of aerbes. In both mat types, effluxes of H2, CH4 and short-chain fatty acids were much greater at night in the absence of 02, emphasizing the importance of fermentation. Differences observed between Microcoleus versus Lyngbya mats forecast differences in their microbial populations and in their patterns of gene expression.

DesMarais, D.↗

DOE OSTI2025

Toward shell model interactions with credible uncertainties

Background: The nuclear shell model is a powerful framework for predicting nuclear structure observables, but relies on interaction matrix elements fit to experimental data as its inputs. Extending the shell model's applicability, particularly toward dripline nuclei, requires efficient fitting methods and credible uncertainty quantification. Traditional approaches face computational challenges and may underestimate uncertainties. Purpose: We develop and test a framework combining eigenvector continuation and Markov chain Monte Carlo to efficiently fit shell model interaction matrix elements and quantify their uncertainties. Methods: Eigenvector continuation is used to emulate shell model calculations, reducing computational costs. The emulator enables Markov chain Monte Carlo sampling to optimize interaction matrix elements and rigorously assess parametric uncertainties. Here, the framework is benchmarked using the USDB interaction in the 𝑠⁢𝑑 shell. Results: The emulator reproduces the USDB interaction with negligible error, validating its use in shell model fitting applications. However, we find that to obtain credible predictive intervals, the model defect of the shell model itself, rather than experimental or emulator error, must be taken into account in order to obtain credible uncertainties. Conclusions: The proposed framework provides an efficient and rigorous approach for fitting shell model interactions and quantifying uncertainties. Further, the normality assumption used in the past appears sufficient to describe the distribution of interaction matrix elements. However, it is crucial to account for model correlations to avoid underestimating uncertainties.

Nuclear forces↗

NASA NTRS1996

Large-Vortex Capture by a Wing at Very High Angles of Attack

In generating the lift on a wing, the static stall is a severe barrier. As the angle of attack, alpha, increases to the stall angle, alpha(sub stall) the flow separation point on the upper surface of the wing moves to the leading edge, so that on a two-dimensional airfoil or a large-aspect-ratio wing, the lift abruptly drops to a very low level. Therefore, the first generation of aeronautical flow type, i.e., the attached steady flow, has been limited to alpha less than alpha(sub stall). Owing to the obvious importance in applications, therefore, a great effort has been made in the past two decades to enlarge the range of usable angles of attack by various flow controls for a large-aspect-ratio wing. Basically, relevant works fall into two categories. The first category is usually refereed to as separation control, which concentrates on partially separated flow at alpha less than alpha(sub stall). Since the first experimental study of Collins and Zelenevitz, there has been ample literature showing that a partially separated flow can be turned to almost fully attached by flow controls, so that the lift is recovered and the stall is delayed (for a recent work see Seifert et al.). It has been well established that, in this category, unsteady controls are much more effective than steady ones and can be realized at a very low power-input level (Wu et al.; Seifert et al.). The second and more ambitious category of relevant efforts is the post-stall lift enhancement. Its possibility roots at the existence of a second lift peak at a very high angle of attack. In fact, As alpha further increases from alpha(sub stall), the completely separated flow develops and gradually becomes a bluff-body flow. This flow gives a normal force to the airfoil with a lift component, which reaches a peak at a maximum utilizable angle of attack, alpha(sub m) approx.= 40 deg. This second peak is of the same level as the first lift peak at alpha(sub stall). Meanwhile, the drag is also quickly increased (e.g., Fage and Johansen ; Critzos et al.). Figure 1 shows a typical experimental lift and drag coefficients of NACA-0012 airfoil in this whole range of angle of attack. Obviously, without overcoming the lift crisis at alpha(sub stall) the second lift peak is completely useless. Thus, the ultimate goal of post-stall lift enhancement is to fill the lift valley after stall by flow controls, so that a wing and/or flap can work at the whole range of 0 deg less than alpha less than alpha(sub m). Relevant early experimental studies have been extensively reviewed by Wu et al., who concluded that, first, similar to the leading-edge vortex on a slender wing, the lift enhancement on a large-aspect-ratio wing should be the result of capturing a vortex on the upper surface of the wing; and, second, using steady controls cannot reach the goal, and one must rely on unsteady controls with low-level power input as well. Wu et al. also conjectured that the underlying physics of post-stall lift enhancement by unsteady controls consists of a chain of mechanisms: vortex layer instability - receptivity resonance - nonlinear streaming.

Wu, J. M.↗