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

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At least 595 records · Page 33

Impact of amorphous pockets on displacement damage evolution in silicon

Silicon has long been known to exhibit amorphization in response to heavy particle bombardment. For doses below the total amorphization threshold, partial amorphization is observed in the form of scattered amorphous pockets. While extensive research has gone into modeling the formation and evolution of amorphous pockets in response to irradiation, no studies yet investigate their impact on the evolution of other damage such as interstitial supersaturation and clustering. In this study, we survey the impact of amorphous pockets on defect evolution in silicon when treated as static sinks. MD is first used to show that amorphous pockets provide energetically favorable sites for point defects relative to the crystalline bulk, supporting the hypothesis that they act as sinks. A 0-D cluster dynamics model is then constructed, taking an interstitial clustering model from the literature and including amorphous pockets as a sink species. We conduct our survey for temperatures between 30 and 400 °C and sink strengths between 1 to 6 x 10 10 cm −2 . Both implantation- and radiation-induced damage states are investigated using interstitial and vacancy concentrations as initial condition variables. We find that, due to the differing migration rates of the interstitial and the vacancy, amorphous pockets have a non-monotonic impact on the final damage state depending on the effective sink strength of the amorphous pockets, resulting in increased damage formation in regimes of intermediate amorphization. In conclusion, this result emphasizes the important role of amorphous pockets in governing the evolution of damage in partially amorphized crystalline materials.

36 MATERIALS SCIENCE↗

Coupled THM modeling of bentonite heating and hydration in tank tests with a new temperature-dependent water retention model

This study presents a coupled thermo-hydro-mechanical (THM) model for simulating the heating and hydration behavior of bentonite, a buffer material in deep geological repositories (DGRs). The model incorporates a new temperature-dependent soil water retention curve which captures the thermal-induced shift in water retention behavior. It also distinguishes between liquid and gas permeability, modeling intrinsic gas permeability as a function of accessible porosity to improve vapor transport and desaturation predictions. The model was validated against two large-scale tank tests, demonstrating good agreement with measured temperature, relative humidity, and water inflow data. It revealed a complex porosity evolution driven by thermal expansion, vapor movement, vapor condensation, and hydration-induced swelling during heating and hydration processes. The simulation results also suggest that the permeability of the hydration layer plays a critical role in controlling water intake. Clogging of this layer can significantly reduce the volume of water inflow during the hydration phase. Furthermore, while the model effectively captures key THM behavior, further development of the mechanical constitutive law is required to account for possible thermo-elasto-plastic volume changes and microstructural effects. Overall, the model provides a robust tool for evaluating the evolution of bentonite-based barrier material in DGRs.

Guo, Guanlong [Lawrence Berkeley National Laborato↗

A theoretical model for sheath dynamics in the two-plasma mode of a cylindrical filament discharge

We present a refined understanding of cylindrical plasma-facing emitter cathodes by examining the limitations of the conventional space charge limited model, which overlooks ion trapping dynamics within the virtual cathode. While conventional theory distinguishes between temperature-limited and space charge limited regimes based on electron current constraints, our findings reveal that trapped ions can form a quasi-neutral “second plasma,” expanding upstream and interacting with the primary plasma. In cylindrical and other non-planar geometries, an expanding trapped-ions layer produces current enhancement by converting more of the emitted electron flux to passing flux. The current enhancement leads to a complex coupling between the trapped-ions plasma and upstream plasma through ionizing collisions in the upstream region and charge exchange collisions in the virtual cathode. The coupling results in mutual density enhancement and at the same time, antagonistic expansion dynamics between the two plasma layers. The process is understood using a new “aid-compete” model. Numerical solutions, validated against simulations, reveal the model's capacity to predict system evolution and complex discharge behaviors, albeit with qualitative approximations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Validation of Fast Reactor Depletion Tools Using EBR-II Measured Data

The validation of simulation tools for calculating fuel depletion and evolution in fast reactors is vital for design, licensing, deployment, operations, and material accountancy. The Physics Analysis Database (PADB) and Analytical Laboratory (AL) database contain measured data collected from Experimental Breeder Reactor II (EBR-II) and were used to validate the most recent versions of the Argonne Reactor Computation (ARC) tool suite and ORIGEN-S for calculating isotopic compositions in irradiated fast reactor fuel. The PADB contains important modeling and operational information about the EBR-II core design, fuel cycle, and analytical results from the legacy versions of the ARC tool suite. The AL database contains the measured isotopic compositions of irradiated samples taken from core subassemblies. A new procedure was developed for the ARC tool suite to perform the EBR-II depletion simulation, as well as to perform more detailed isotopic calculations using ORIGEN-S calculations by coupling it with the ARC suite. Both the ARC and ARC-ORIGEN results were compared with the AL measured data for all relevant samples and showed good agreement for the major actinides. Good agreement with measured data was also achieved using the ARC-ORIGEN approach for several fission products.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Cooling and instabilities in colliding radiative flows with toroidal magnetic fields

ABSTRACT We report on the results of a simulation-based study of colliding magnetized plasma flows. Our set-up mimics pulsed power laboratory astrophysical experiments but, with an appropriate frame change, is relevant to astrophysical jets with internal velocity variations. We track the evolution of the interaction region where the two flows collide. Cooling via radiative losses is included in the calculation. We systematically vary plasma beta (βm) in the flows, the strength of the cooling (Λ0), and the exponent (α) of temperature dependence of the cooling function. We find that for strong magnetic fields a counter-propagating jet called a ‘spine’ is driven by pressure from shocked toroidal fields. The spines eventually become unstable and break apart. We demonstrate how formation and evolution of the spines depend on initial flow parameters and provide a simple analytical model that captures the basic features of the flow.

79 ASTRONOMY AND ASTROPHYSICS↗

Table-Top High Photon Energy Sources for Chemical Dynamics Investigations

Time-resolved spectroscopies using high-energy photons in the vacuum ultraviolet (VUV) to the X-ray region of the electromagnetic spectrum, have proven to be powerful probes of chemical dynamics. These high-energy photons can access valence and core orbitals of molecules and materials, providing key information on molecular and electronic structure and their time evolution. This report details the development of table-top sources of extreme ultraviolet (XUV) and VUV pulses at Sandia National Laboratories for use in studies of gas phase chemical dynamics. Femtosecond duration XUV pulses are produced using laser-driven high harmonic generation and their detected range span ~40-140 eV photon energies. These pulses are used in conjunction with ultraviolet pulses in a pump-probe scheme to study excited state dynamics of gas phase molecules. VUV pulses at 7.75 eV are generated using a four-wave-mixing scheme driven by 800 nm and 266 nm pulses in an argon-filled hollow-core fiber.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Green Methanol via an Integrated Direct Air Capture, CO 2 Electrolyzer, and Hydrogenation Reactor

This project pioneered a groundbreaking reactor design to produce green methanol by harnessing the electrochemical CO 2 reduction reaction (eCO 2 RR), a cornerstone of power-to-fuels technology. The effort integrated three innovative technologies to achieve carbon-neutral methanol production at a target cost of under $\$$800/ton: 1. Direct Air Capture (DAC): Using a cutting-edge sorbent material developed at Holocene, scalable models were developed to integrate captured atmospheric CO₂ into the reactor system. 2. Intermediate-Temperature CO 2 Electrolyzer: Developed by the University of Tennessee (UTK), this electrolyzer utilizes a cost-effective, proton-conducting solid acid electrolyte (CsH 2 PO 4 , CDP) and a mixed-metal oxide cathode. It achieves high faradaic efficiencies (>98%) by effectively suppressing hydrogen evolution at high current densities, converting CO 2 to CO with remarkable selectivity. 3. Catalysis and Reactor Engineering: Oak Ridge National Laboratory (ORNL) contributed world-class expertise in heterogeneous catalysis and reactor design. Their advanced ASPEN modeling drove systems integration and supported techno-economic and life cycle analyses. This effort was further bolstered by partnerships with industry leaders Air Company and Plug Power, who provided critical guidance on scaling, systems engineering, and the integration of water electrolyzers into large-scale operations. During Phase 1, the team focused on modeling and validating a lab-scale reactor demonstrating the feasibility of the integrated approach. Key accomplishments include a 52% increase in current density at 0.8 V while maintaining >98% CO faradaic efficiency, successful 10× scale-up of the electrolyzer with performance within 5% of coin-cell results, best-in-class durability (168-hour test at 0.6 V with 0.14 mA/cm 2 -h degradation), validated TEA confirming the $\$$800/ton methanol target, and completed preliminary LCA showing potential for net-negative GHG emissions under renewable energy scenarios.

10 SYNTHETIC FUELS↗

Digital engineering implementation in nuclear demonstration and nonproliferation projects at Idaho National Laboratory

Digital engineering and digital twins are increasingly being used in nuclear energy projects with important impacts. At Idaho National Laboratory, these approaches have been applied in a variety of nuclear energy research, development, and demonstration projects, with key lessons and evolutions occurring for each. In this paper, we describe the use of digital engineering and digital twins in the Versatile Test Reactor design, National Reactor Innovation Center test beds, and nonproliferation analysis of the AGN-201 reactor design. We share key lessons learned for these projects related to tool selection, adoption and training, and working with existing assets versus beginning at the design phase. We also share highlights of future potential uses of digital twins and digital engineering, including using artificial intelligence to perform repetitive design tasks and digital twins to move towards semiautonomous nuclear power plant operations.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Numerical experiments in boundary-layer stability

Numerical solution of the three-dimensional incompressible Navier-Stokes equations is used to study the instability of a flat-plate boundary layer in a manner analogous to the vibrating-ribbon experiments. Flow-field structures are observed which are very similar to those found in the vibrating-ribbon experiment to which computational initial conditions have been matched. Streamwise periodicity is assumed in the simulation so that the evolution occurs in time, but the events which constitute the instability are so similar to the spatially occurring ones of the laboratory that it seems clear the physical processes involved are the same. A spectral and finite difference numerical algorithm is employed in the simulation.

Wray, A.↗

Infrared spectral identification of complex organic molecules in interstellar grains

The chemical evolution of interstellar grains leads ultimately to a comparison consisting largely of complex organic molecules. Comparison of infrared absorption spectra of laboratory produced analogue materials with astronomical observations confirm the the presence of similar molecules in interstellar space. The abundance of this complex organic matter derived from the strength of the absorption bands is of the order of ten million solar masses and is almost certainly as large or larger than all conceivable planets.

Greenberg, J. M.↗

First Detection of Methanol in a Class O Protostellar Disk

We report the detection of emission from methanol in a compact source coincident with the position of the L1157 infrared source, which we attribute to molecules in the disk surrounding this young, Class O protostellar object. In addition, we identify a spectral feature in the outflow corresponding to an ethanol transition. Using the Caltech Owens Valley Millimeter Array with a synthesized beam size of 2", we detect spatially unresolved methanol in the 2(sub k) - 1(sub k) transitions at 3mm, which is coincident in position with the peak of the continuum emission. The gas phase methanol could be located in the central region (< 100 AU radius) of a flat disk, or in an extended heated surface layer (approx. 200 AU radius) of a flared disk. The fractional abundance of methanol X(CH3OH) is approx. 2 x l0(exp -8) in the flat disk model, and 3 x l0(exp -7) for the flared disk. The fractional abundance is small in the disk as a whole, but considerably larger in the warm portions. This difference indicates that substantial chemical processing probably takes place in the disk via depletion and desorption. The methanol desorbed from the grains in the warm surface layers returns to the icy grain mantles in the cooler interior of the disk, where it is available to become part of the composition of solar system-like bodies, such as comets, formed in the outer circumstellar region. This first millimeter-wavelength detection of a complex organic molecule in a young protostellar disk has implications for disk structure and chemical evolution and for potential use as a temperature probe. The research of TV and WL was conducted at the Jet Propulsion Laboratory, California Institute of Technology with support from the National Aeronautics and Space Administration.

Velusamy, T.↗

In Situ Experimental Capabilities and Results from the X-ray Powder Diffraction Beamline

The world-leading intensity and brightness of the NSLS-II at Brookhaven National Laboratory offers unique opportunities for studying materials for nuclear energy systems under prototypical operating conditions, i.e, in situ. Probing the microstructural evolution in situ is essential to understand both the fundamental material dynamics and to develop physically relent predictive material performance models for operation in the extreme environments of nuclear reactors. This presentation describes the unique opportunities for in situ experiments at the X-ray Powder Diffraction beamline (XPD) that are planned to be accessed through The Nuclear Science User Facilities (NSUF). Examples of recent in situ experiments at XPD are given for three different materials systems including; field assisted sintering of UO{sub 2}; phase evolution in high Ni-Cr alloys, and the corrosion of Zircaloy.

36 MATERIALS SCIENCE↗

Risk Analysis of Radiological Release from Pu-238 Targets During Manual Handling

Pu-238 Isotope Production Targets are routinely installed in the Advanced Test Reactor (ATR) core, transferred, and stored in the spent fuel canal. These evolutions involve manual handling and manipulation of the targets underwater using long handled tools. The ATR Safety Analysis Report (SAR) postulates a design basis accident which results in damage from manual manipulation of targets, and radiological consequences must be determined for receptors inside the reactor facility, as well as public receptors. This presentation presents the analysis used to determine the radiological consequences due to potential target damage in the ATR canal. The analysis considered radionuclide release fractions, damage ratios for handling evolutions, and entrainment of radionuclides in the canal water.

Advanced Test Reactor↗

Difficulties in Laboratory Studies and Astronomical Observations of Organic Molecules: Hydroxyacetone and Lactic Acid

For the past 35 years, radio astronomy has revealed a rich organic chemistry in the interstellar gas, which is exceptionally complex towards active star-forming regions. New solar systems condense out of this gas and may influence the evolution of life on newly formed planets. Much of the biologically important functionality is present among the some 130 gas-phase molecules found to date, including alcohols, aldehydes, ketones, acids, amines, amides and even the simplest sugar - glycolaldehyde. Still, many unidentified interstellar radio signals remain, and their identification relies on further laboratory study. The molecules hydroxyacetone and lactic acid are relatively small organic molecules, but possess rather complex rotational spectra owing to their high asymmetry. Hydroxyacetone is particularly problematic because it possess a very low barrier to internal rotation, and exhibits strong coupling of the free-rotor states with the overall rotation of the molecule. As in the case of acetamide, a full decomposition method was employed to order the resultant eigenstates onto normal asymmetric top eigenvectors.

Apponi, A. J.↗

Experimental platforms for investigating feature-driven jets for HED mix model validation

High-energy-density (HED) systems, such as inertial confinement fusion (ICF), are susceptible to hydrodynamic instabilities that can significantly affect both experimental results and modeling predictions. Isolated features, such as fill tubes or divots in the capsule, can cause material to jet as a result of the compressive shock exciting the Richtmyer–Meshkov instability, and serve as one of the primary degradation mechanisms in ICF yield. Simulations of feature-driven jets and how they mix require extensive experimental validation, particularly for understanding to what degree the initial size and shape of a feature influence jet dynamics, and how much instability feeds through downstream layers. A better understanding of feature-driven jetting can improve our mix modeling capabilities and increase hydrodynamic simulation accuracy. This manuscript describes a series of experimental platforms fielded by Los Alamos National Laboratory as a part of the Mshock Omega 60 and ModCons Omega EP campaigns to explore feature-driven jetting. These platforms are designed to benchmark jet evolution and growth as a function of initial feature size and shape, investigate jet-layer interactions leading to instability feedthrough, and will be used to characterize jet-jet interactions resulting from clusters of features. In conclusion, preliminary results for both platforms are shown. The ModCons experiments are on-going, and a discussion of future work directions is included.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Machine Learning Approaches to Predicting Induced Seismicity and Imaging Geothermal Reservoir Properties

This project developed machine learning (ML) methods, lab data sets, and field data to advance geothermal exploration and geothermal energy production. The work had three focus areas. One involved the development of ML methods to use microearthquakes (MEQs) for imaging geothermal reservoir properties and improving subsurface characterization – most importantly the evolution of permeability within the evolving reservoir. This part of the work included development of ML approaches for automated MEQ location, focal mechanism determination and identification of earthquake precursors. The second area focused on using MEQ signals generated by geothermal exploration and production to predict the relationship between fluid injection and seismicity. Here, we extended to reservoir scale our success in using ML to predict laboratory earthquakes and fault zone stress state. The third focus area was on lab experiments. Here, we developed new ML models for lab earthquake prediction and identification of precursors to failure to improve earthquake forecasting and early warning in geothermal settings. Major outcomes of our work include ML models that learn from MEQ signals during geothermal exploration and production to predict induced seismicity. MEQs occur naturally in connection with drilling and energy production. We developed ML methods to use the seismic waves from these events to characterize the elastic, hydraulic and poromechanical properties of reservoirs. Our work illuminated fracture geometry and the evolution of fracture permeability by incorporating seismic coda wave analysis and ML methods to relate fluid injection and seismicity. We significantly expanded laboratory earthquake prediction to include methods that use both passive measurements of microearthquakes within the lab fault zones and also active source acoustic measurements of fault zone elastic properties. These methods can now predict fault zone stress state, time to failure and the magnitude of lab earthquakes. Our work showed that repetitive stick- slip failure events during frictional sliding (the lab equivalent of earthquakes) are preceded by a cascade of micro-failure events that radiate energy in a manner that foretells unstable failure – manifest as laboratory MEQs. We documented a mapping between fracture properties and statistical attributes of elastic radiation. We extended existing works to geothermal reservoir scale and developed ML methods to determine reservoir permeability, fracture properties, and their evolution during geothermal energy production. An attractive feature of ML algorithms is their ability to handle big datasets and reveal patterns and correlations that may remain invisible to conventional analyses. Our work connected data from field, laboratory and intermediate scales to study permeability, stress, strength, fracture stiffness and geometry. At the field scale we used data from the Newberry Volcano field site, UtahFORGE, EGS Collab, and also the Bedretto underground research lab in Switzerland. These data sets are bridging the gap between the lab scale, theory, and reservoir scale. Our work produced plain language summaries to improve public understanding of DOE research. We also developed openly distributed ML and seismicity datasets for use by all researchers and we published connections between induced seismicity in geothermal areas and reservoir properties including permeability, fracture properties, and stress state. Our models are designed for the large data sets of induced seismicity typically associated with geothermal sites. We produced labeled event catalogs and used them on geothermal data to assess how ML can facilitate geothermal production and exploration. All datasets are available on the GDR Productivity: The project produced 32 publications in peer reviewed journals (two are in review). It supported the work of 6 PhD students, 40 conference presentations, 6 keynote talks at national meetings, and mentoring and professional development for 4 postdoctoral fellows.

15 GEOTHERMAL ENERGY↗

Evolution of the nuclear spin-orbit splitting explored via the 32 Si( d,p ) 33 Si reaction using SOLARIS

The spin-orbit splitting between neutron 1p orbitals at 33 Si has been deduced using the single-neutron-adding (d,p) reaction in inverse kinematics with a beam of 32 Si, a long-lived radioisotope. Reaction products were analyzed by the newly implemented SOLARIS spectrometer at the reaccelerated-beam facility at the National Superconducting Cyclotron Laboratory. The measurements show reasonable agreement with shell-model calculations that incorporate modern cross-shell interactions, but they contradict the prediction of proton density depletion based on relativistic mean-field theory. The evolution of the neutron 1p-shell orbitals is systematically studied using the present and existing data in the isotonic chains of N = 17, 19, and 21. In each case, a smooth decrease in the separation of the 1p 3/2 - 1p 1/2 orbitals is seen as the respective p-orbitals approach zero binding, suggesting that the finite nuclear potential strongly influences the evolution of nuclear structure in this region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗