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DOE OSTI2020

IGA-MPM: The Isogeometric Material Point Method

In this work, we propose the use of Isogeometric Analysis (IGA) within the context of the Material Point Method (MPM), and refer to the approach as IGA-MPM. We use the idea of IGA, and its instantiation based on Non-Uniform Rational B-Splines (NURBS), to build higher-order accurate and smooth approximation for MPM. Higher-order smoothness yields a continuous representation of the strain rate, and, as a result, prevents jumps in the stress and other history variables as the material points cross the element boundaries. Furthermore, NURBS can exactly represent all conic sections and the corresponding symmetries in the solution, which may be important in some applications. Several numerical examples of increasing complexity are presented, and show the ability of IGA-MPM to eliminate the well known cell-crossing instability of the conventional MPM. In addition, the examples presented demonstrate improved accuracy, convergence, and symmetry preservation of IGA-MPM compared to the conventional MPM, both for rectilinear and curved geometries.

42 ENGINEERING↗

DOE OSTI2021

Spectral Element Modeling of Acoustic to Seismic Coupling Over Topography

Acoustic waves in the atmosphere are commonly recorded on seismometers as they couple into the ground. These signals, here called ground coupled airwaves, are not commonly considered in numerical modeling of infrasound propagation, which often assumes a rigid unmeshed boundary. Starting from an analytically-tractable spherical wave model, we analyze how the coupling of an acoustic wave into a planar elastic halfspace changes over a wide range of scenarios. We use energy admittance to quantify acoustic to seismic coupling over both a planar elastic halfspace and meshed topography. Our spectral element and analytic calculations have different maxima as a function of incidence angle, with very high admittance values for near-vertical incidence (maximum ≈78%). Energy admittance calculations at shallow incidence angles are much smaller (less than 1%). In simulations over the complex topography of Sakurajima Volcano, we attribute the variable spatial pattern of energy admittance to changes in earth parameters between each model. The observed pressure difference over the simulated 15 km region appears to be < 2%. While this value is relatively small, the cumulative addition over 100s of km and multiple acoustic bounce points may be significant. Acoustic to seismic coupling along the propagation path may bias long distance yield estimates, particularly when infrasound propagates over regions with steep topography or particularly slow seismic velocities, such as alluvial planes.

58 GEOSCIENCES↗

DOE OSTI2026

The ballad of LLM agents: philosophical reasoning for chemistry

Large language models (LLMs) show remarkable potential for scientific reasoning but often produce unreliable or scientifically unactionable outputs when faced with multi-step logic, domain grounding, and interpretability challenges, especially in complex fields like chemistry and materials science. Here, we introduce a framework of philosophical reasoning agents, inspired by canonical thinkers such as Socrates, Descartes, Kant, and Hume, to guide LLM behavior via structured prompt engineering. These agents embody distinct reasoning paradigms (dialectical inquiry, deductive logic, rule-based judgment, and empirical validation) and are evaluated across multiple chemistry subdomains, physical, analytical, general, inorganic, and organic chemistry, using the ChemBench benchmark. Our agentic prompting approach yields substantial accuracy gains on open-ended numerical chemistry questions, with gains of +11.5 percentage points for GPT-4o with Hume, +4.5 percentage points for GPT-5 with Kant, and +21.8 percentage points for GPT-5.1 with Socrates at the strict 1% error threshold, relative to the corresponding base models. Beyond accuracy, we observe benchmark-level model–agent performance patterns, suggesting that different prompting styles interact differently with each base model. These findings demonstrate that embedding philosophy-of-science principles into multi-agent frameworks can improve and produce interpretable, adaptive, and domain-aligned scientific LLMs.

Harb, Hassan [Argonne National Laboratory (ANL), A↗

DOE OSTI2023

Topological nodal point superconductivity in checkerboard magnet-superconductor hybrid systems

Here, we demonstrate that checkerboard magnet-superconductor hybrid (MSH) systems possess a rich phase diagram exhibiting both strong topological superconducting (STSC) and topological nodal point superconducting (TNPSC) phases. We show that TNPSC phases exist both for ferromagnetic and antiferromagnetic systems, yielding a plethora of qualitatively different edge mode structures. Checkerboard MSH systems also facilitate the emergence of STSC phases, which can be induced even in the limit of vanishing magnetization. Our results provide a new path for the quantum engineering of topological superconducting phases using atomic manipulation techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Irradiated stainless steel 347 and irradiated, welded, and hydrogen charged Zircaloy-4 property data for the target solution vessel and support lines of SHINE

In support of the reactor-vessel development effort of SHINE medical technologies, irradiation of its structural materials and post-irradiation testing have been performed in the High Flux Isotope Reactor at Oak Ridge National Laboratory. This irradiation was performed on welded and unwelded AISI 347 steel and Zircaloy-4 samples at low temperature (~60°C) in contact with the reactor coolant. Hardness, Charpy, and tensile data have been taken from all cases of unirradiated specimens, while post-irradiation tensile and hardness data have been taken from AISI 347 base metal and Zircaloy-4 base metal and weld specimens so far. Additionally, 3-point bend data have been taken from explosion-welded specimens. The expected changes to hardness, yield strength, ultimate tensile strength, uniform elongation, and total elongation as a result of the low temperature and low dose neutron irradiation are reported here.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A stable 15-member bacterial SynCom promotes Brachypodium growth under drought stress

Introduction: Rhizosphere microbiomes are known to drive soil nutrient cycling and influence plant fitness during adverse environmental conditions. Field-derived robust Synthetic Communities (SynComs) of microbes mimicking the diversity of rhizosphere microbiomes can greatly advance a deeper understanding of such processes. However, assembling stable, genetically tractable, reproducible, and scalable SynComs remains challenging. Methods: Here, we present a systematic approach using a combination of network analysis and cultivation-guided methods to construct a 15-member SynCom from the rhizobiome of Brachypodium distachyon. This SynCom incorporates diverse strains from five bacterial phyla. Genomic analysis of the individual strains was performed to reveal encoded plant growth-promoting traits, including genes for the synthesis of osmoprotectants (trehalose and betaine) and Na+/K+ transporters, and some predicted traits were validated by laboratory phenotypic assays. Results: The SynCom demonstrates strong stability both in vitro and in planta. Most strains encoded multiple plant growth-promoting functions, and several of these were confirmed experimentally. The presence of osmoprotectant and ion transporter genes likely contributed to the observed resilience of Brachypodium to drought stress, where plants amended with the SynCom recovered better than those without. We further observed preferential colonization of SynCom strains around root tips under stress, likely due to active interactions between plant root metabolites and bacteria. Discussion: Our results demonstrate that trait-informed construction of synthetic communities can yield stable, functionally diverse consortia that enhance plant resilience under drought. Preferential colonization near root tips points to active, localized plant-microbe signaling as a component of stress-responsive recruitment. This stable SynCom provides a scalable platform for probing mechanisms of plant-microbe interaction and for developing microbiome-based strategies to improve soil and crop performance in variable environments.

Yadav, Archana↗

DOE OSTI2021

Laboratory Study of the Torus Instability Threshold in Solar-relevant, Line-tied Magnetic Flux Ropes

Coronal mass ejections (CMEs) occur when long-lived magnetic flux ropes (MFRs) anchored to the solar surface destabilize and erupt away from the Sun. This destabilization is often described in terms of an ideal magnetohydrodynamic instability called the torus instability. It occurs when the external magnetic field decreases sufficiently fast such that its decay index, ${n}_{}=-z\,\partial (\mathrm{ln}{B}_{})/\partial z$, is larger than a critical value, $n\gt {n}_{\mathrm{cr}}^{}$, where ${n}_{\mathrm{cr}}^{}=1.5$ for a full, large aspect ratio torus. However, when this is applied to solar MFRs, a range of conflicting values for ${n}_{\mathrm{cr}}^{}$ is found in the literature. To investigate this discrepancy, we have conducted laboratory experiments on arched, line-tied flux ropes and applied a theoretical model of the torus instability. Our model describes an MFR as a partial torus with foot points anchored in a conducting surface and numerically calculates various magnetic forces on it. This calculation yields better predictions of ${n}_{\mathrm{cr}}^{}$ that take into account the specific parameters of the MFR. Here, we describe a systematic methodology to properly translate laboratory results to their solar counterparts, provided that the MFRs have a sufficiently small edge safety factor or, equivalently, a large enough twist. After this translation, our model predicts that ${n}_{\mathrm{cr}}^{}$ in solar conditions falls near ${n}_{\mathrm{cr}}^{\mathrm{solar}}\sim 0.9$ and within a larger range of ${n}_{\mathrm{cr}}^{\mathrm{solar}}\sim (0.7,1.2)$, depending on the parameters. The methodology of translating laboratory MFRs to their solar counterparts enables quantitative investigations of CME initiation through laboratory experiments. These experiments allow for new physics insights that are required for better predictions of space weather events but are difficult to obtain otherwise.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1974

Miniature biaxial strain transducer

Transducer is completely reusable and permits relocation to alternate points to be accomplished quickly. Size permits measurements to be made simultaneously over small areas and yields outputs directly proportional to strains measured. Transducer verifies elastic modulus, Poisson's ratio, and principal strain axes on materials.

Hoffman, I. S.↗

NASA NTRS1977

Turbulence processes and simple closure schemes

The problem of closure in turbulence in the case of two-point correlations resides in the existence of two unknowns E and W, the energy spectrum function and the transfer function, respectively, in the spectrum equation. In the case of weak turbulence, W is negligible. In case of higher correlations, closure can be effective by neglecting the inertia term in the highest order term used. Specifying a certain number of spectra at an initial time is also a way of getting around the closure problem. A simple case of turbulent shear flow is then considered, where two-point correlation equations are used and the velocity is broken into mean and fluctuating components. This yields a differential equation for the energy spectrum, the three terms of which are the energy spectrum, production term and dissipation term. They are plotted for a particular time. Similar analyses and comparisons with experiment are made for pipe and boundary layer flows.

Deissler, R. G.↗

NASA NTRS1979

Qualitative and quantitative flow visualization technique using ozone

The paper describes a new flow-visualization technique based on the absorption of ultraviolet light by ozone. Ozone is an excellent tracer, because as a gas it has the same effective physical properties as air. Ozone strongly absorbs the principal line (253.7 nm) of a mercury lamp, so that when an ozone-traced flow passes between a mercury lamp and a fluorescent screen, a sharp, shadow-like image of the ozone tracer is cast on the screen. Quantitative photometry can be carried out by replacing the screen with ultraviolet detectors that yield the path-integrated column density of ozone in the flow. High-speed quantitative point monitoring (10 Hz at 10 ppb O3) is possible with capillary probes and chemiluminescent analysis.

Dickerson, R. R.↗

NASA NTRS1983

Calibration of an aerogel counter of index 1.1 at the Bevalac

The counter, which is exposed to sea level muons and to a beam of relativistic Mn-55, is 6 cm thick and approximmately 60 cm in diameter; it is viewed by twelve 12.7-cm-diameter photomultipliers. It comprises a mosaic with 48 aerogel pieces whose refractive indices are approximately 1.1. It is pointed out that a relativistic muon produces typically 23 + or - 4 photo-electrons. The light yield, which is mapped as a function of position, has an r.m.s. variation of less than 1 percent per cm. An analysis of the light yield suggests that absorption is important at short wavelengths. The calibration reveals that the light yield and uniformity of the counter are sufficient to determine particle velocity in the gamma range from 2.4 to 3.1.

Rasmussen, I. L.↗

NASA NTRS1987

Galilean satellite tour orbit determination assessment

Results are given which demonstrate the ability of the orbit determination system to satisfy accuracy requirements in support of the Galileo Project's planned tour of Jupiter's satellites. The results are derived through the application of mission operation strategies and assumptions. It is shown that the achievement of the requisite orbit determination accuracies is predicated on the availability of optical navigation data. It is further demonstrated that the unavailability of tour optical navigation data yields not only degraded orbit determination accuracies which fail to meet propellant budget and science instrument pointing requirements, but also produces, for the planned 200 km flyby of Europa, an approximate 0.02 risk of having the spacecraft collide with the satellite.

Moultrie, B.↗

NASA NTRS1992

Meteoroid and debris special investigation group; status of 3-D crater analysis from binocular imagery

During the 3 month deintegration of the LDEF, the M&D SIG generated approximately 5000 digital color stereo image pairs of impact related features from all space exposed surfaces. Currently, these images are being processed at JSC to yield more accurate feature information. Work is currently underway to determine the minimum number of data points necessary to parametrically define impact crater morphologies in order to minimize the man-hour intensive task of tie point selection. Initial attempts at deriving accurate crater depth and diameter measurements from binocular imagery were based on the assumption that the crater geometries were best defined by paraboloid. We made no assumptions regarding the crater depth/diameter ratios but instead allowed each crater to define its own coefficients by performing a least-squares fit based on user-selected tiepoints. Initial test cases resulted in larger errors than desired, so it was decided to test our basic assumptions that the crater geometries could be parametrically defined as paraboloids. The method for testing this assumption was to carefully slice test craters (experimentally produced in an appropriate aluminum alloy) vertically through the center resulting in a readily visible cross-section of the crater geometry. Initially, five separate craters were cross-sectioned in this fashion. A digital image of each cross-section was then created, and the 2-D crater geometry was then hand-digitized to create a table of XY position for each crater. A 2nd order polynomial (parabolic) was fitted to the data using a least-squares approach. The differences between the fit equation and the actual data were fairly significant, and easily large enough to account for the errors found in the 3-D fits. The differences between the curve fit and the actual data were consistent between the caters. This consistency suggested that the differences were due to the fact that a parabola did not sufficiently define the generic crater geometry. Fourth and 6th order equations were then fitted to each crater cross-section, and significantly better estimates of the crater geometry were obtained with each fit. Work is presently underway to determine the best way to make use of this new parametric crater definition.

Sapp, Clyde A.↗

NASA NTRS1994

A ROSAT observation of the nearby spiral galaxy NGC 6946

I present the ROSAT Position-Sensitive Proportional Counter (PSPC) image of the nearby, nearly face-on, spiral galaxy NGC 6946. The galaxy was observed with Einstein in 1980, uncovering a nuclear source, a source on or near the northern spiral arm, SN 1980K, and evidence for non-point-source (i.e., diffuse) emission. The ROSAT image resolves the nuclear region into approximately three sources, yields an accurate position for the north arm source, and reveals diffuse extended emission across the galaxy face, tracing at least the bright northern spiral arm of the galaxy. The diffuse emission is almost certainly the very hot component of the galaxy's interstellar medium and is probably similar to that found in the Milky Way and the Large Magellanic Cloud.

Schlegel, Eric M.↗

NASA NTRS1998

Evaluation of 3D Inverse Code Using Rotor 67 as Test Case

A design modification of Rotor 67 is carried out with a full 3D inverse method. The blade camber surface is modified to produce a prescribed pressure loading distribution, with the blade tangential thickness distribution and the blade stacking line at midchord kept the same as the original Rotor 67 design. Because of the inviscid-flow assumption used in the current version of the method, Rotor 67 geometry is modified for use at a design point different from the original design value. A parametric study with the prescribed pressure loading distribution yields the following results. In the subsonic section, smooth pressure loading shapes generally produce blades with well-behaved blade surface pressure distributions. In the supersonic section, the study shows that the strength and position of the passage shock correlate with the characteristics of the blade pressure loading shape. In general, "smooth" prescribed blade pressure loading distributions generate blade designs with reverse cambers which have the effect of weakening the passage shock.

Dang, T.↗

NASA NTRS2000

Search for the Centrifugal Barrier in Transient X-Ray Pulsars

During the period 15 April 1997 through 15 April 2000 we have been supported in part by NASA grant NAG5-4115 to pursue a 'Search for the Centrifugal Barrier in Transient X-ray Pulsars' with the Rossi X-Ray Timing Explorer (RXTE). The RXTE observations associated with this research involved monitoring the X-ray intensities and pulse profiles of six transient X-ray pulsars on five different occasions. The goal was to detennine whether the so-called 'centrifugal barrier' effect exists for accretion-powered X-ray pulsars. In this long-postulated effect, accretion onto the neutron star should be inhibited when the accretion rate falls below the point where the magnetospheric boundary lies outside the neutron star's corotation radius. Our RXTE observations yielded detections of two of the six X-ray pulsars under study, but were insufficient, overall, to yield any new insight into the centrifugal barrier effect. The data from the two detected pulsars will be utilized by Professor Deepto Chakrabarty as part of his overall campaign to study the long-term behavior of accretion-powered X-ray sources.

Jefferson, Adrian↗

NASA NTRS2003

Three-Dimensional Turbulent RANS Adjoint-Based Error Correction

Engineering problems commonly require functional outputs of computational fluid dynamics (CFD) simulations with specified accuracy. These simulations are performed with limited computational resources. Computable error estimates offer the possibility of quantifying accuracy on a given mesh and predicting a fine grid functional on a coarser mesh. Such an estimate can be computed by solving the flow equations and the associated adjoint problem for the functional of interest. An adjoint-based error correction procedure is demonstrated for transonic inviscid and subsonic laminar and turbulent flow. A mesh adaptation procedure is formulated to target uncertainty in the corrected functional and terminate when error remaining in the calculation is less than a user-specified error tolerance. This adaptation scheme is shown to yield anisotropic meshes with corrected functionals that are more accurate for a given number of grid points then isotropic adapted and uniformly refined grids.

Park, Michael A.↗

NASA NTRS2013

Erratum: "Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium, the Chandra Grating Spectra of XTE J1817-330" (2013, Apj, 768, 60)

In the published version of this paper, there are some minor inaccuracies in the absorption-line wavelengths listed in Table 4 as a result of a faulty reduction procedure of the Obs6615 spectrum. The shifts have been detected in a comparison with the wavelengths listed for this spectrum in the Chandra Transmission Grating Catalog and Archive (TGCat8). They are due to incorrect centroid positions of the zero-order image in both reductions as determined by the tgdetect utility which, when disentangled, yield the improved line positions of the amended Table 4 given below. It must also be pointed out that other quantitative findings of the original paper: 1. Table 5, p. 9: the column density (NH), ionization parameter, oxygen abundance of the warmabs model and the normalization and photon index of the power-law model; 2. Table 6, p. 9: the hydrogen column density of the warmabs fit; 3. Table 7, p. 9: the present oxygen equivalent widths of XTE J1817-330; and 4. Table 8, p. 10: the present oxygen column densities of XTE J1817-330 derived from both the curve of growth and warmabs model fit have been revised in the new light and are, within the estimated uncertainty ranges, in good accord with the new rendering.

abundance of the warmabs↗