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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Ultrafast x-ray scattering of photodissociation dynamics in 2-iodothiophene

Here, a time-resolved x-ray scattering (TRXS) investigation of the photodissociation dynamics of gas-phase 2-iodothiophene molecules following 252 nm excitation is presented. Structural evolution of the molecule and dynamical information on the resulting photofragments were captured using femtosecond x-ray free-electron laser pulses. Two dissociation pathways were identified, arising via excitation to ππ* and (n/π)σ* states, respectively, yielding distinct interfragment recoil velocities of ∼6.4 Åps −1 and 17.0 Åps −1 . A comparison of asymptotic scattering data with simulated patterns indicates that the thiophene ring remains closed following dissociation at this wavelength. Modeling the experimental data yields a branching ratio of ∼3:1 in favor of the high velocity channel. These findings demonstrate the capability of TRXS to disentangle concurrent ultrafast reaction pathways and provide detailed structural insight into energy redistribution during photoinduced bond fission in complex molecular systems.

Razmus, Weronika O. [Univ. of Southampton (United ↗
DOE OSTI2013

A MASS-DEPENDENT YIELD ORIGIN OF NEUTRON-CAPTURE ELEMENT ABUNDANCE DISTRIBUTIONS IN ULTRA-FAINT DWARFS

One way to constrain the nature of the high-redshift progenitors of the Milky Way (MW) is to look at the low-metallicity stellar populations of the different Galactic components today. For example, high-resolution spectroscopy of very metal poor (VMP) stars demonstrates remarkable agreement between the distribution of [Ti/Fe] in the stellar populations of the MW halo and ultra-faint dwarf (UFD) galaxies. In contrast, for the neutron-capture (nc) abundance ratio distributions [(Sr, Ba)/Fe], the peak of the small UFD sample (6 stars) exhibits a significant under-abundance relative to the VMP stars in the larger MW halo sample ({approx}300 stars). We present a simple scenario that can simultaneously explain these similarities and differences by assuming: (1) that the MW VMP stars were predominately enriched by a prior generation of stars which possessed a higher total mass than the prior generation of stars that enriched the UFD VMP stars; and (2) a much stronger mass-dependent yield (MDY) for nc-elements than for the (known) MDY for Ti. Simple statistical tests demonstrate that conditions (1) and (2) are consistent with the observed abundance distributions, albeit without strong constraints on model parameters. A comparison of the broad constraints for these nc-MDY with those derived in the literature seems to rule out Ba production from low-mass supernovae (SNe) and affirms models that primarily generate yields from high-mass SNe. Our scenario can be confirmed by a relatively modest (factor of {approx}3-4) increase in the number of high-resolution spectra of VMP stars in UFDs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Close-contact melting on an isothermal surface with the inclusion of non-Newtonian effects

The present study deals with a theoretical investigation of a close-contact melting (CCM) process involving a vertical cylinder on a horizontal isothermal surface, where the liquid phase is a non-Newtonian viscoplastic fluid that behaves according to the Bingham model. Accordingly, a new approach is formulated based on the thin layer approximation and different quasi-steady process assumptions. By analytical derivation, an algebraic equation that relates the molten layer thickness and the solid bulk height is developed. The problem is then solved numerically, coupled with another equation for the melting rate. The new model shows that as the yield stress increases the melting rate decreases and the molten layer thickness increases. It is found that under certain conditions, the model can be reduced to a form that allows an analytical solution. The approximate model predicts an exponential dependence of both the melt fraction and the molten layer thickness. Comparison between the numerical and analytical solutions shows that the analytical approximation provides an excellent estimation for sufficiently large values of the yield stress. Dimensional analysis, which is supported by the analytical model results, reveals the dimensionless groups that govern the problem. For the general case, the melt fraction is a function of two dimensionless groups. For the analytical approximation, it is shown that the melt fraction is governed by a single dimensionless group and that the molten layer thickness is governed by two dimensionless groups.

Mechanics↗
DOE OSTI2024

Data‐driven variational method for discrepancy modeling: Dynamics with small‐strain nonlinear elasticity and viscoelasticity

Abstract The effective inclusion of a priori knowledge when embedding known data in physics‐based models of dynamical systems can ensure that the reconstructed model respects physical principles, while simultaneously improving the accuracy of the solution in the previously unseen regions of state space. This paper presents a physics‐constrained data‐driven discrepancy modeling method that variationally embeds known data in the modeling framework. The hierarchical structure of the method yields fine scale variational equations that facilitate the derivation of residuals which are comprised of the first‐principles theory and sensor‐based data from the dynamical system. The embedding of the sensor data via residual terms leads to discrepancy‐informed closure models that yield a method which is driven not only by boundary and initial conditions, but also by measurements that are taken at only a few observation points in the target system. Specifically, the data‐embedding term serves as residual‐based least‐squares loss function, thus retaining variational consistency. Another important relation arises from the interpretation of the stabilization tensor as a kernel function, thereby incorporating a priori knowledge of the problem and adding computational intelligence to the modeling framework. Numerical test cases show that when known data is taken into account, the data driven variational (DDV) method can correctly predict the system response in the presence of several types of discrepancies. Specifically, the damped solution and correct energy time histories are recovered by including known data in the undamped situation. Morlet wavelet analyses reveal that the surrogate problem with embedded data recovers the fundamental frequency band of the target system. The enhanced stability and accuracy of the DDV method is manifested via reconstructed displacement and velocity fields that yield time histories of strain and kinetic energies which match the target systems. The proposed DDV method also serves as a procedure for restoring eigenvalues and eigenvectors of a deficient dynamical system when known data is taken into account, as shown in the numerical test cases presented here.

Masud, Arif↗
DOE OSTI2016

Modeling magnetic fields from a DC power cable buried beneath San Francisco Bay based on empirical measurements

Here, the Trans Bay Cable (TBC) is a ±200-kilovolt (kV), 400 MW 85-km long High Voltage Direct Current (DC) buried transmission line linking Pittsburg, CA with San Francisco, CA (SF) beneath the San Francisco Estuary. The TBC runs parallel to the migratory route of various marine species, including green sturgeon, Chinook salmon, and steelhead trout. In July and August 2014, an extensive series of magnetic field measurements were taken using a pair of submerged Geometrics magnetometers towed behind a survey vessel in four locations in the San Francisco estuary along profiles that cross the cable’s path; these included the San Francisco-Oakland Bay Bridge (BB), the Richmond-San Rafael Bridge (RSR), the Benicia- Martinez Bridge (Ben) and an area in San Pablo Bay (SP) in which a bridge is not present. In this paper, we apply basic formulas that ideally describe the magnetic field from a DC cable summed vectorially with the background geomagnetic field (in the absence of other sources that would perturb the ambient field) to derive characteristics of the cable that are otherwise not immediately observable. Magnetic field profiles from measurements taken along 170 survey lines were inspected visually for evidence of a distinct pattern representing the presence of the cable. Many profiles were dominated by field distortions unrelated to the cable caused by bridge structures or other submerged objects, and the cable’s contribution to the field was not detectable. BB, with 40 of the survey lines, did not yield usable data for these reasons. The unrelated anomalies could be up to 100 times greater than those from the cable. In total, discernible magnetic field profiles measured from 76 survey lines were regressed against the equations, representing eight days of measurement. The modeled field anomalies due to the cable (the difference between the maximum and minimum field along the survey line at the cable crossing) were virtually identical to the measured values. The modeling yielded a pooled cable depth below the bay floor of 2.06 m (±1.46 std dev), and estimated the angle to the horizontal of the imaginary line connecting the crosssectional center of the cable’s two conductors (0.1143 m apart) as 178.9° ±61.9° (std dev) for Ben, 78.6°±37.0° (std dev) for RSR, and 139.9°±27.4° (std dev) for SP. The mean of the eight daily average currents derived from the regressions was 986 ±185 amperes (A) (std dev), as compared to 722 ±95 A (std dev) provided by Trans Bay Cable LLC. Overall, the regressions based on fundamental principles (Biot Savart law) and the vectorial summation of cable and geomagnetic fields provide estimates of cable characteristics consistent with plausible expectations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Predicting the viscoplastic response of a crystallizing fluoropolymer using transient network theory

We employ a molecular theory of dynamic polymer networks to describe the viscoplastic response of rubbery FK-800, a thermoplastic copolymer of chlorotrifluoroethylene and vinylidene fluoride, over a broad range of thermal histories. The kinetics of crystallization at different annealing temperatures was modeled using a modified Avrami equation, whose parameters were found to evolve through simple relationships over the full temperature range of the rubbery state. By fitting experimental compression data, we discovered predictable trends for the physical parameters in our mechanical model over its full range of crystallinities (up to ≈20%) and provided insights based on molecular-level physics to justify them. Using this, an end-to-end model was developed to predict the yielding and post-yield behavior of rubbery FK-800 for arbitrary thermal histories. The model successfully predicted the highly nonlinear evolution of characteristic mechanical signatures (stiffness, yield point, post-yield drop) throughout the crystallization process. A statistical analysis of variance test was employed to determine that the measured variations in the mechanical behavior of rubbery FK-800 are primarily dictated by its fractional crystallinity, regardless of its exact thermal history.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of Model Uncertainties in Underground Chemical Explosions on Far-field Results

We used the CTH shock physics code to simulate the explosion of an 18-t chemical explosive at a depth of 250 m. We used the CTH in the two-dimensional axisymmetric (cylindrical) geometry (2DC) and most simulations included fully tamped explosions in wet tuff. Our study focused on parametric studies of three of the traditional strength models available in CTH, namely, geologic-yield, elastic perfectly-plastic von Mises, and Johnson-Cook strength (flow stress) models. We processed CTH results through a code that generates Reduced Displacement Potential (RDP) histories for each simulation. Since RDP is the solution of the linear wave equation in spherical coordinates, it is mainly valid at far-enough distance from the explosion the elastic radius. Among various parameters examined, we found the yield strength to have the greatest effect on the resulting RDP, where the peak RDP reduces almost linearly in log-log space as the yield strength increases. Moreover, an underground chemical explosion results in a cavity whose final diameter is inversely proportional to the material yield strength, i.e., as the material's yield strength increases the resulting final cavity radius decreases. Additionally, we found the choice of explosive material (COMP-C4 versus COMP-B) has minor effects on the peak RDP, where denser COMP-C4 shows higher peak RDP than the less dense COMP-B by a factor of ~1.1. In addition to wet tuff, we studied explosions in dry tuff, salt, and basalt, for a single strength model and yield strength value. We found wet tuff has the highest peak RDP value, followed by dry tuff, salt, and basalt. 2DC simulations of explosions in 11 m radius spherical, hemispherical, and cylindrical cavities showed the RDP signals have much lower magnitude than tamped explosions, where the cavity explosions mimicked nearly decoupled explosions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Search for supersymmetry in final states with missing transverse momentum and charm-tagged jets using 139 fb−1 of proton-proton collisions at s = 13 TeV with the ATLAS detector

The paper presents a search for supersymmetric particles produced in proton-proton collisions at s$$ \sqrt{s} $$ = 13 TeV and decaying into final states with missing transverse momentum and jets originating from charm quarks. The data were taken with the ATLAS detector at the Large Hadron Collider at CERN from 2015 to 2018 and correspond to an integrated luminosity of 139 fb−1. No significant excess of events over the expected Standard Model background expectation is observed in optimized signal regions, and limits are set on the production cross-sections of the supersymmetric particles. Pair production of charm squarks or top squarks, each decaying into a charm quark and the lightest supersymmetric particle χ~10$$ {\overset{\sim }{\chi}}_1^0 $$, is excluded at 95% confidence level for squarks with masses up to 900 GeV for scenarios where the mass of χ~10$$ {\overset{\sim }{\chi}}_1^0 $$ is below 50 GeV. Additionally, the production of leptoquarks with masses up to 900 GeV is excluded for the scenario where up-type leptoquarks decay into a charm quark and a neutrino. Model-independent limits on cross-sections and event yields for processes beyond the Standard Model are also reported.

Experimental Nuclear Physics↗
DOE OSTI2026

Generation of random geological models using multi-randomization for machine learning

Generating high-fidelity geological models is essential for advancing machine learning (ML) methods in automated seismic interpretation. For instance, seismic images paired with corresponding fault labels are foundational for ML-based fault detection from seismic migration sections. While several open-access datasets of random geological models exist, open-source tools specifically designed to produce large volumes of such models for ML applications remain scarce. To address this gap, we present RGM (Random Geological Model), an open-source software package for efficiently generating 2D and 3D synthetic geological models tailored for ML workflows. RGM supports the creation of diverse model components, including medium property distributions (P-/S-wave velocities and density), seismic reflectivity images (i.e., synthetic migration sections), relative geological time, and discrete fault attributes such as probability, dip, strike, rake, and displacement. It also accommodates the creation of complex geological features such as salt bodies and unconformities. The model generation algorithm employs a multi-randomization strategy, yielding an effectively infinite-dimensional model space that encompasses a wide range of geological scenarios and associated seismic features. Furthermore, RGM incorporates a method to generate synthetic elastic migration images using analytical elastic reflection coefficients combined with frequency-dependent scaling. This functionality enables the creation of training datasets for ML models that leverage elastic seismic images. RGM is implemented in modern object-oriented Fortran, allowing users to flexibly control statistical parameters governing model variability. We demonstrate the capability, performance, and geological realism of the package through comprehensive 2D and 3D examples.

58 GEOSCIENCES↗
DOE OSTI2016

Delayed signatures of underground nuclear explosions

Radionuclide signals from underground nuclear explosions (UNEs) are strongly influenced by the surrounding hydrogeologic regime. One effect of containment is delay of detonation-produced radioxenon reaching the surface as well as lengthening of its period of detectability compared to uncontained explosions. Using a field-scale tracer experiment, we evaluate important transport properties of a former UNE site. Here, we observe the character of signals at the surface due to the migration of gases from the post-detonation chimney under realistic transport conditions. Background radon signals are found to be highly responsive to cavity pressurization suggesting that large local radon anomalies may be an indicator of a clandestine UNE. Computer simulations, using transport properties obtained from the experiment, track radioxenon isotopes in the chimney and their migration to the surface. They show that the chimney surrounded by a fractured containment regime behaves as a leaky chemical reactor regarding its effect on isotopic evolution introducing a dependence on nuclear yield not previously considered. This evolutionary model for radioxenon isotopes is validated by atmospheric observations of radioxenon from a 2013 UNE in the Democratic People’s Republic of Korea (DPRK). In conclusion, our model produces results similar to isotopic observations with nuclear yields being comparable to seismic estimates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Theoretical X-ray production cross sections at incident photon energies across L{sub i} (i=1-3) absorption edges of Br

The X-ray production (XRP) cross sections, σ{sub Lk} (k = l, η, α, β{sub 6}, β{sub 1}, β{sub 3}, β{sub 4}, β{sub 9,10}, γ{sub 1,5}, γ{sub 2,3}) have been evaluated at incident photon energies across the L{sub i}(i=1-3) absorption edge energies of {sub 35}Br using theoretical data sets of different physical parameters, namely, the L{sub i}(i=1-3) sub-shell the X-ray emission rates based on the Dirac-Fock (DF) model, the fluorescence and Coster Kronig yields based on the Dirac-Hartree-Slater (DHS) model, and two sets of the photoionisation cross sections based on the relativistic Hartree-Fock-Slater (RHFS) model and the Dirac-Fock (DF) model, in order to highlight the importance of electron exchange effects at photon energies in vicinity of absorption edge energies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Effect of wave function on the proton induced L XRP cross sections for {sub 62}Sm and {sub 74}W

The L{sub k}(k= 1, α, β, γ) X-ray production cross sections have been calculated for {sub 74}W and {sub 62}Sm at different incident proton energies ranging 1-5 MeV using theoretical data sets of different physical parameters, namely, the Li(i=1-3) sub-shell X-ray emission rates based on the Dirac-Fork (DF) model, the fluorescence and Coster Kronig yields based on the Dirac- Hartree-Slater (DHS) model and two sets the proton ionization cross sections based on the DHS model and the ECPSSR in order to assess the influence of the wave function on the XRP cross sections. The calculated cross sections have been compared with the measured cross sections reported in the recent compilation to check the reliability of the calculated values.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Calibration of Al7075 with Plate-Puncture Predictions

The following details calibration of a material model for Al7075-T6511. This aluminum alloy is commonly used across a host of engineering applications. Owing to its widespread prevalence, there is great benefit in improving simulation predictions for this alloy. In the present effort, a calibration is performed of its elastic-plastic response accounting for both rate and temperature dependence. The calibration is informed by a series of tests that include specimens of different geometries tested at different rates and temperatures. All specimens are derived from the same barstock, 3.5 inches in diameter. The fitted model itself uses an anisotropic, Hill yield surface coupled with a Johnson-Cook hardening model. Failure predictions are had by means of a modified Wilkins failure criterion. Following calibration of the material model, a validation exercise is performed against platepuncture experiments. These experiments include multiple probe shapes, probe diameters, and plate thicknesses. The puncture experiments are replicated in simulation with mesh studies performed to assess uncertainty. Key quantities of interest, notably the absorbed energy up to failure, are compared between simulation and experiment providing a means to assess the suitability of the calibration in puncture simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Influence of MS Imaging Parameters on UV-MALDI Desorption and Ion Yield

Ultraviolet matrix-assisted laser desorption/ionization mass spectrometry imaging (UV-MALDI MSI) is a widely used technique for imaging molecular distributions within biological systems. While much work exists concerning desorption in UV-MALDI MS, the effects of commonly varied parameters for imaging applications (repetition rate, use of continuous raster mode and raster speed), which determine spatial resolution and limits of detection for the technique, remain largely unknown. We use multiple surface characterization modalities to obtain quantitative measurements of material desorption and analyte ion yield in thin film model systems of two matrix compounds, arising from different UV-MALDI MSI sampling conditions. Observed changes in resulting ablation feature point to matrix-dependent spatial resolution and laser-induced matrix modification effects. Analyte ion yields of 10{sup −9} to 10{sup −6} are observed. Complex changes in ion yield, between spot and raster sampling and arising from varied laser repetition rate and raster speed, are observed. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Fingerprinting triangular-lattice antiferromagnet by excitation gaps

CeCd 3 As 3 is a rare-earth triangular-lattice antiferromagnet with large inter-layer separation. Here, our field-dependent heat capacity measurements at dilution fridge temperatures allow us to trace the field-evolution of the spin-excitation gaps throughout the antiferromagnetic and paramagnetic regions. The distinct gap evolution places strong constraints on the microscopic pseudo-spin model, which, in return, yields a close quantitative description of the gap behavior. This analysis provides crucial insights into the nature of the magnetic state of CeCd 3 As 3 , with a certainty regarding its stripe order and low-energy model parameters that sets a compelling paradigm for exploring and understanding the rapidly growing family of the rare-earth-based triangular-lattice systems

36 MATERIALS SCIENCE↗