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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Computing dissipation for molecular-level turbulence simulations

A major difficulty in the analysis of molecular-level simulations is that macroscopic flow quantities are inherently noisy due to molecular fluctuations. An important example for turbulent flows is the kinetic energy dissipation rate. Traditionally, this quantity is calculated from gradients of the macroscopic velocity field, which exacerbates the noise problem. The inability to accurately compute the dissipation rate makes meaningful comparison of molecular-level and continuum simulation results a serious challenge. Herein, we extend previously developed coarse-graining theories to derive an exact molecular-level expression for the dissipation rate, which would circumvent the need to compute gradients of noisy fields. Although the exact expression cannot feasibly be implemented in Sandia’s direct simulation Monte Carlo (DSMC) code SPARTA, we utilize an approximate “hybrid” approach and compare it to the conventional gradient-based approach for planar Couette flow and the two-dimensional Taylor-Green vortex, demonstrating that the hybrid approach is significantly more accurate. Finally, we explore the possibility of adopting a Lagrangian approach to calculate the energy dissipation rate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Hydrogen and Electric Charging Infrastructure for Heavy-Duty Trucks: A Nationally Scalable Megaregion Assessment

Decarbonizing regional and long-haul freight is challenging due to the limitations of battery-electric commercial vehicles and infrastructure constraints. Hydrogen fuel cell medium- and heavy-duty vehicles (MHDVs) offer a viable alternative, aligning with the decarbonization goals of the Department of Energy and commercial entities. Historically, alternative fuels like compressed natural gas and liquefied propane gas have faced slow adoption due to barriers like infrastructure availability. To avoid similar issues, effective planning and deploying zero-emission hydrogen fueling infrastructure is crucial. This research develops deployment plans for affordable, accessible, and sustainable hydrogen refueling stations, supporting stakeholders in the decarbonized commercial vehicle freight system. It aims to benefit underserved and rural energy-stressed communities by improving air quality, reducing noise pollution, and enhancing energy resiliency. This research also provides a blueprint for replacing diesel in over-the-road Class 8 freight truck applications with hydrogen fueling solutions. The study focuses on the Texas Triangle Megaregion (I-45, I-35, and I-10), the I-10 corridor between San Antonio, TX, and Los Angeles, CA, and the I-5/CA-99 corridors between Los Angeles, CA, and San Francisco, CA. This area represents a significant portion of U.S. heavy-duty freight movement, carrying ~8.5% of the national freight volume. Using the OR-AGENT (Optimal Regional Architecture Generation for Efficient National Transport) modeling framework, the study conducts an advanced assessment of commercial vehicles, road and freight networks, and energy systems. The framework integrates data on freight mobility, traffic, weather, and energy pathways to deliver a region-specific, optimized vehicles powertrain architectures, infrastructure deployment solutions, operational logistics, and energy pathways. By considering all vehicle origin-destination pairs utilizing these corridors and all feasible fueling station location options, the framework's genetic algorithm identifies the minimum number and optimal locations of hydrogen refueling stations, ensuring no vehicle is stranded. It also determines fuel schedules and quantities at each station. A roadmap for station deployment based on multiple adoption trajectories ensures a strategic rollout of hydrogen refueling infrastructure.

Sujan, Vivek [ORNL] (ORCID:0000000269882342)↗
DOE OSTI2023

Ionization detail parameters and cluster dose: a mathematical model for selection of nanodosimetric quantities for use in treatment planning in charged particle radiotherapy

Abstract Objective . To propose a mathematical model for applying ionization detail (ID), the detailed spatial distribution of ionization along a particle track, to proton and ion beam radiotherapy treatment planning (RTP). Approach . Our model provides for selection of preferred ID parameters ( I p ) for RTP, that associate closest to biological effects. Cluster dose is proposed to bridge the large gap between nanoscopic I p and macroscopic RTP. Selection of I p is demonstrated using published cell survival measurements for protons through argon, comparing results for nineteen I p : N k , k = 2, 3, …, 10, the number of ionizations in clusters of k or more per particle, and F k , k = 1, 2, …, 10, the number of clusters of k or more per particle. We then describe application of the model to ID-based RTP and propose a path to clinical translation. Main results . The preferred I p were N 4 and F 5 for aerobic cells, N 5 and F 7 for hypoxic cells. Significant differences were found in cell survival for beams having the same LET or the preferred N k . Conversely, there was no significant difference for F 5 for aerobic cells and F 7 for hypoxic cells, regardless of ion beam atomic number or energy. Further, cells irradiated with the same cluster dose for these I p had the same cell survival. Based on these preliminary results and other compelling results in nanodosimetry, it is reasonable to assert that I p exist that are more closely associated with biological effects than current LET-based approaches and microdosimetric RBE-based models used in particle RTP. However, more biological variables such as cell line and cycle phase, as well as ion beam pulse structure and rate still need investigation. Significance . Our model provides a practical means to select preferred I p from radiobiological data, and to convert I p to the macroscopic cluster dose for particle RTP.

Engineering↗
DOE OSTI2026

Robustness of pairwise kinematic Sunyaev–Zel’dovich effect to optical-cluster-selection bias

The pairwise kinematic Sunyaev–Zel’dovich (kSZ) effect measures both the pairwise motion between galaxy groups and clusters and the amount of gas within them, providing a tracer for cosmic growth. To interpret the cosmological information in the kSZ measurements, it is crucial to understand the optical-cluster-selection bias on the kSZ observables. Line-of-sight structures that contribute to both the optical observable (e.g., richness) and the cosmological signal can induce a correlation between these two quantities at a fixed cluster mass. The selection bias arising from this correlation is a key systematic effect for cosmological analyses. For cosmological observables such as cluster abundance and weak lensing, controlling this selection bias may help explain the tension between the DES-Y1 results and the Planck constraints. In order to test for a kSZ effect equivalent of such a bias, we adopted an alternative mock richness based on galaxy counts within cylindrical volumes along the line of sight. We applied the cylindrical count method to hydrodynamical simulations across a wide range of galaxy-selection criteria, assigning richness consistent with DES-Y1 to the mock clusters. When comparing optically selected clusters to mass-selected halos, we find no significant bias on pairwise kSZ signals, pairwise velocities, or optical depth within our uncertainty limits of approximately 16, 10, and 8%, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Tree-Based Ensemble Learning Models for Wall Temperature Predictions in Post-Critical Heat Flux Flow Regimes at Subcooled and Low-Quality Conditions

Accurately predicting post-critical heat flux (CHF) heat transfer is an important but challenging task in water-cooled reactor design and safety analysis. Although numerous heat transfer correlations have been developed to predict post-CHF heat transfer, these correlations are only applicable to relatively narrow ranges of flow conditions due to the complex physical nature of the post-CHF heat transfer regimes. In this paper, a large quantity of experimental data is collected and summarized from the literature for steady-state subcooled and low-quality film boiling regimes with water as the working fluid in vertical tubular test sections. In addition, a low-quality water film boiling (LWFB) database is consolidated with a total of 22,813 experimental data points, which cover a wide flow range of the system pressure from 0.1 to 9.0 MPa, mass flux from 25 to 2750 kg/m 2 s, and inlet subcooling from 1 to 70 °C. Two machine learning (ML) models, based on random forest (RF) and gradient boosted decision tree (GBDT), are trained and validated to predict wall temperatures in post-CHF flow regimes. The trained ML models demonstrate significantly improved accuracies compared to conventional empirical correlations. To further evaluate the performance of these two ML models from a statistical perspective, three criteria are investigated and three metrics are calculated to quantitatively assess the accuracy of these two ML models. For the full LWFB database, the root-mean-square errors between the measured and predicted wall temperatures by the GBDT and RF models are 5.7% and 6.2%, respectively, confirming the accuracy of the two ML models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1976

The Seasat-A project - An overview

Scheduled for launch in the second quarter of calendar year 1978, the Seasat-A satellite is designed to provide all-weather global monitoring of sea surface temperature, significant wave height, surface wind speed and direction and departures from the marine geoid corresponding to ocean dynamic processes. These data will be obtained from an array of microwave instruments, two active ones (short pulse radar altimeter and wind field scatterometer) and one passive (scanning multichannel microwave radiometer). An experimental L-band synthetic aperture radar, operated on a selected basis for approximately four percent of the time, will provide land and ocean images with a resolution of 25 meters and a swath width close to 100 km for the study of coastal processes, sea ice and ocean wave characteristics. The mission objectives focus on an evaluation of the performance of the instruments in terms of their capabilities to characterize the desired geophysical quantities and the utility of such measurements to the study and exploitation of the world's oceans.

Dunne, J. A.↗
NASA NTRS2011

Seating Considerations for Spaceflight: The Human to Machine Interface

Seating is one of the most critical components to be considered during design of a spacecraft. Since seats are the final interface between the occupant and the vehicle wherein all launch and landing operations are performed, significant effort must be spent to ensure proper integration of the human to the spacecraft. The importance of seating can be divided into two categories: seat layout and seat design. The layout of the seats drives the overall cabin configuration - from displays and controls, to windows, to stowage, to egress paths. Since the layout of the seats is such a critical design parameter within the crew compartment, it is one of the first design challenges that must be completed in the critical path of the spacecraft design. In consideration of seat layout in the vehicle, it is important for the designers to account for often intangible factors such as safety, operability, contingency performance, crew rescue. Seat layout will lead to definition of the quantity, shape, and posture of the seats. The seats of the craft must restrain and protect the occupant in all seated phases of flight, while allowing for nominal mission performance. In design of a spacecraft seat, the general posture of the occupant and the landing loads to be encountered are the greatest drivers of overall design. Variances, such as upright versus recumbent postures will dictate fit of the seat to the occupant and drive the total envelope of the seat around the occupant. Seat design revolves around applying sound principles of seated occupant protection coupled with the unique environments driven by the seat layout, landing loads, and operational and emergency scenarios.

Gohmert, Dustin M.↗
NASA NTRS2011

Observation of Hydrological Processes Using Remote Sensing: Volume 2: The Science of Hydrology - Chapter 2.14

Improving water management can make a significant contribution to achieving most of the Millennium Development Goals established by the UN General Assembly in 2000, especially those related to poverty, hunger, and major diseases. The World Summit on Sustainable Development (WSSD) in 2002 recognized this need. Water and sanitation in particular received great attention from the Summit. The Johannesburg Plan of Implementation recommended to improve water resources management and scientific understanding of the water cycle through joint cooperation and research. For this purpose, it is recommended to promote knowledge sharing, provide capacity building, and facilitate the transfer of technology including remote-sensing (RS) and satellite technologies, especially to developing countries and countries with economies in transition, and to support these countries in their efforts to monitor and assess the quantity and quality of water resources, for example, by establishing and/or further developing national monitoring networks and water resources databases and by developing relevant national indicators. The Johannesburg Plan also adopted integrated water resources management as the overarching concept in addressing and solving water-related issues. As a result of the commitments made in the Johannesburg Plan of Implementation, several global and regional initiatives have emerged. Current international initiatives such as the Global Monitoring for Environment and Security (GMES) program of the European Commission and the European Space Agency (ESA), and the Global Earth Observation System of Systems (GEOSS) 10-Year Implementation Plan, have all identified Earth observation (EO) of the water cycle as the key in helping to solve the world s water problems. The availability of spatial information on water quantity and quality will also enable closure of the water budget at river basin and continental scales to the point where effective water management is essential (e.g., as requested by the European Union s Water Framework Directive (WFD), as well as national policies). Geo-information science and EO are vital in achieving a better understanding of the water cycle and better monitoring, analysis, prediction, and management of the world s water resources. The major components of the water cycle of the Earth system and their possible observations are presented. Such observations are essential to understand the global water cycle and its variability, both spatially and temporally, and can only be achieved consistently by means of EOs. Additionally, such observations are essential to advance our understanding of coupling between the terrestrial, atmospheric, and oceanic branches of the water cycle, and how this coupling may influence climate variability and predictability. Water resources management directly interferes with the natural water cycle in the forms of building dams, reservoirs, water transfer systems, and irrigation systems that divert and redistribute part of the water storages and fluxes on land. The water cycle is mainly driven and coupled to the energy cycle in terms of phase changes of water (changes among liquid, water vapor, and solid phases) and transport of water by winds in addition to gravity and diffusion processes. The water-cycle components can be observed with in situ sensors as well as airborne and satellite sensors in terms of radiative quantities. Processing and conversion of these radiative signals are necessary to retrieve the water-cycle components.

Wilder, Peter↗
DOE OSTI2024

The motional Stark effect diagnostic for ITER

An overview of the plans for the motional Stark effect (MSE) diagnostic installation on the International Thermonuclear Experimental Reactor (ITER) is presented. The MSE diagnostic uniquely provides spatially localized magnetic field measurements inside the plasma. These are used to constrain equilibrium reconstructions to determine q(r), the safety factor as a function of minor radius. Meeting the system requirements to deliver q-profiles and related quantities with the specified radial resolution of 20 points over the minor radius, 10 ms time resolution, and better than 10% accuracy is challenging. MSE systems observe the D/H-α emission near 656.3 nm from neutral beams. As the beam atoms traverse the magnetic field, B⃗, at high velocity, v⃗, they experience a Lorentz electric field, v⃗×B⃗, which causes the spectral emission to be split and polarized due to the Stark effect. Traditional MSE-LP (line polarization) measurements determine the direction of the magnetic field in the observation volume using polarimetric analysis of the detected light. The harsh conditions of ITER are expected to deposit thin films of contaminants on the first mirror, which would alter the polarization state of reflected light significantly. On ITER, the combination of high magnetic field strength and high energy beams makes the Stark spectrum resolution suitable for the determination of the magnetic field magnitude from the line shift, so this approach has been selected. Every aspect of the measurement system must be planned for the burning plasma environment and carefully analyzed ahead of time. Current status and plans for the system are presented.

Instruments & Instrumentation↗
DOE OSTI2021

A second order yield-temperature relation for accurate inference of burn-averaged quantities in multi-species plasmas

Measured yields and ion temperatures inferred from the fusion product energy spectra can be used as metrics for the performance of an ICF implosion. This can be to infer species separation, thermal decoupling, flows or other effects that can cause the inferred ion temperatures to deviate from the true underlying thermal temperature and the yield ratio to deviate from the expected value. Direct inference of the impact of these effects on observed temperatures and yields can be difficult to uncover due to underlying dependence on the shape and time evolution of the temperature and density proles of the fusing plasma. Due to differences in the temperature dependence of the reactivities, different fusion products are emitted from different regions and times within the implosion. In order to properly account for this, a second order analytic expression relating the apparent temperatures and yield ratios is developed. This expression can be coupled to models of yield and/or temperature altering effects to infer their burn-averaged impact on an implosion. The second order expression shows significant improvement over lower order expressions in synthetic data studies. Demonstrations of its applications to synthetic data coupled with models of ion thermal decoupling and radial flows are presented. In the case of thermal decoupling both first and second order expressions show reasonable levels of accuracy. To consistently infer the amplitude of radial flow with <10% error the second order equation is required.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Verification of the PERSENT Software

Ongoing commercial design activities require a thorough verification of the Argonne Reactor Computation codes be performed. DIF3D is central to this system and substantial work has been done to verify its accuracy on several identified commercial needs. This manuscript details the verification work done on PERSENT which relies upon the DIF3D code for its forward and adjoint flux solution. Previous work identified the PERSENT features required to be verified to support commercial design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying PERSENT’s ability to correctly calculate four key quantities: perturbation worth distributions, kinetics parameters, sensitivity coefficients, and cross section uncertainty quantification. This manuscript provides the verification tasks and their results with respect to these quantities needed for commercial design activities. For the perturbation worth distributions, hand calculations are deployed to verify the PERSENT calculated results. Similarly, hand calculation of the PERSENT computed kinetics parameters is also used to verify the PERSENT results. In both of these, the input to PERSENT is manipulated to ensure the hand calculation exactly matches the equations PERSENT is calculating. The sensitivity coefficients involve calculating the derivatives of a parameter (such as reactivity worth), with respect to the cross section data. Direct finite difference calculations with DIF3D are used to verify the PERSENT calculated results. For the uncertainty quantification, manufactured input to PERSENT is used to allow an exact hand calculation to reproduce the PERSENT calculated results. The work detailed in this report verified that significant issues were identified for earlier versions of PERSENT for sensitivity coefficients which were corrected in this work and thus version 12.1.0 of PERSENT must be used to reproduce all of the verified work in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1986

Far infrared spectroscopy of star formation regions in M82

Emission lines of (O III) at 52 microns and 88 microns and of (N III) at 57 microns in the nucleus of the galaxy M82 have been observed from the Kuiper Airborne Observatory with the facility's cooled grating spectrometer. The (N III) line has not been previously detected in any extragalactic source. The fluxes in the lines indicate approx 4 x 10 to the 7th power M of ionized gas and a large population of massive stars (equivalent to 5 x 10 to the 5th power 08.5 stars), sufficient to power the infrared luminosity of the nucleus. We use the 52 to 88 micron line intensity ratio to find an average electron density of 210 + or 75 in the nucleus; this is 10 to 100 times lower than values typically observed in individual compact HII regions in our Galaxy. The relative line strengths of the (O III) and (N III) lines imply an N(++)/O(++) ratio of 0.45 + or - 0.1, significantly lower than is measured by the same method in individual HII regions at similar galactocentric distances (equal to or less than 400 pc) in our Galaxy. This lower N(++)/O(++) ratio may be due to a lower N/O ratio, higher stellar temperatures, or both, in M82. At spectral resolutions of approx. 90 km/s, all three line profiles are similarly asymmetric. They can be well fitted by two Gaussian distributions with widths of approx. 150 km/s and central velocities of approx. 110 and approx. 295 km/s, bracketing the systemic velocity of the nucleus of approx. 210 km/s. Within uncertainties, both the N(++)/O(++) ratio and the electron density are the same for both Gaussian components; this indicates no major large-scale gradient in either quantity within the nucleus.

Duffy, P. B.↗
DOE OSTI2023

Converging towards atomic and nuclear pressures (Final Report)

his report details the development of transformational tools and techniques, allowing the accurate characterization of matter at the most extreme conditions yet studied in the high energy density (HED) domain. Before this work, most experiments quantitatively mapping the nature of matter in the HED realm were performed using planar geometry, which allows for the isolation and measurement of variables in a single thermodynamic state. Such measurements include equation of state variables, optical conductivity, heat transport and more. However, due to a variety of plasma processes, such experiments are limited to below ~10 TPa (100 Mbar) pressures. To achieve higher pressures, convergent experiments are needed. Historically, convergent experiments have not been used for benchmark data because they are integral measurements. That is each part of a convergent target undergoes a time dependent wide range of states, making it difficult to accurately isolate any particular quantity for a given thermodynamic state. This effort developed innovative convergent HED platforms and techniques enabling the exploration of matter from atomic to nuclear scale pressures. This effort also performed pioneering experiments that yielded the first rigorous benchmark data at these extreme conditions. This funding award began with the overarching goal to understand the behavior of matter at extreme (atomic-to-nuclear scale) pressures. The motivation for these goals lie in the fact that every time scientists explore matter beyond the threshold of an atomic unit, there is a fundamental shift in science. The atomic unit for energy, mass, charge, length, and time have each been explored, and each time such a threshold was crossed, a new sequence of discoveries was made resulting in significant awards such as the Nobel Prize. The only unexplored atomic unit is pressure, and this effort set the course for exploring matter at and beyond such pressures. That most of the recently discovered extrasolar planets and stars, as well as matter in the late implosion stages of inertial fusion targets, have deep internal pressures at and beyond atomic pressures amplifies the importance of this effort. Much of the initial work in developing techniques to create these atomic-to-nuclear pressures already existed within the HED community, predominantly at large scale laser facilities such as the National Ignition Facility (NIF) and the Omega60 laser the University of Rochester and although these experiments were routinely performed the ability to extract information about the underlying physical states and processes remained elusive due to the complexity of the experiments, extreme scales in both time and space, and the integrated nature of all the measurements. This work built a rigorous framework so such measurements can routinely be made. This was done in part through the introduction of Bayesian inference techniques into the field of HED science. These techniques allow for the self-consistent extraction of the relevant variables and their explicit and implicit correlations, so as to make use of integrated experimental data to constrain physical models and provide accurate uncertainty bounds for the data. The techniques developed here are fully transparent and proved immediately useful providing quantitative rigorous benchmarks for physical states and processes at some of the most extreme conditions yet explored on Earth. This funding is directly or partly responsible for 7 publications in major peer-reviewed scientific journals, a doctoral thesis, 3 invited talks at major conferences, and the training of a post-doc, 2 graduate students, and 1 undergraduate student. Beyond the effort supported by this award launched the introduction of Bayesian inference into the HED physics community and helped push the usage if modern data-science techniques within the physics community at large.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Multi-Physics Coupled Seismic Safety Analysis of Molten-Salt Reactors

Pool-type Molten Salt Reactors (MSRs) are a promising advanced nuclear reactor concept relying on passive physical behavior to provide increased safety characteristics. The high heat capacity, high boiling point, unpressurized liquid salt contains the nuclear fuel and as it passes through the vessel achieves criticality and produces nuclear power. The salt then carries away the heat produced along with the delayed neutron precursors towards heat exchangers and primary pumps before entering the core. This forms a highly coupled multiphysics problem between neutronics and fluid flow, which makes modeling these reactors challenging. The safety/licensing case heavily relies on modeling and simulation to prove their safety, and significant effort has been expanded by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to develop the appropriate simulation tools. Their safety/licensing will require a thorough analysis of their behavior during earthquake-based transients. Earthquakes are a transient condition commonly experienced in many regions, and are safely survived by dozens of reactors every year. Nonetheless, significant conservatisms were introduced with limited predictive modeling and simulation available. The first-of-a-kind capability developed by this research will allow for engineers to analyze ranges of design-basis and beyond-design basis accident scenarios to assess the integrity of the reactor vessel and surrounding system, possibly allowing for limiting the costly conservatisms in the design. This projects uses MASTODON, Griffin, and Pronghorn in the NEAMS ecosystem to model the coupled multiphysics problem posed by an earthquake in a molten salt reactor. It marches through a number of number of coupling schemes, from uncoupled simulations to tightly two-way coupled simulations. The appropriate level of coupling for these simulations will then be determined based on the accuracy in the quantities of interest (QoI) and computational effort involved in each scheme. The QoIs chosen for this paper include the mass flow rate across the heat exchanger (for Pronghorn simulations), power output of the reactor (for Griffin simulations), and the maximum Von Mises stress (for MASTODON simulations). This summary paper reports on the current progress of this project, with 2D tightly coupled multiphysics results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Floating Photovoltaic Technical Potential: A Novel Geospatial Approach on Federally Controlled Reservoirs in the United States

Floating photovoltaic generation is a rapidly expanding sector of the solar energy industry, and understanding the quantity that can feasibly be installed is a crucial step to understand its role in future energy systems. This paper presents a novel spatially explicit methology of FPV potential for federally owned and managed reservoirs in the United States that uses site-specific attributes of reservoirs to estimate available area and potential generation capacity. The analysis finds that the proportion reservoir area that is found to be available for FPV development is similar to assumed values used in previous research on average, however there is a wide variability in this proportion on a site by site basis. Potential FPV generation capacity on these reservoirs is estimated to be in the range of 861 to 1,042 GWdc depending on input assumptions, likely representing a significant portion of future US solar generation needs. This work represents an advancement in methods used to estimate FPV potential that presents many natural extensions for further research.

floating solar↗
DOE OSTI2024

Precise Modulation of CO 2 Sorption in Ti 8 Ce 2 –Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility

Investigating the structure-property correlation in porous materials is a fundamental and consistent focus in various scientific domains, especially within sorption research. Metal oxide clusters with capping ligands, characterized by intrinsic cavities formed through specific solid-state packing, demonstrate significant potential as versatile platforms for sorption investigations due to their precisely tunable atomic structures and inherent long-range order. This study presents a series of Ti 8 Ce 2 -oxo clusters with subtle variations in coordinated linkers and explores their sorption behavior. Notably, Ti 8 Ce 2 -BA (BA denotes benzoic acid) manifests a distinctive two-step profile during CO 2 adsorption, accompanied by a hysteresis loop. This observation marks a new instance within the metal oxide cluster field. Of intrigue, the presence of unsaturated Ce(IV) sites was found to be correlated with the stepped sorption property. Moreover, the introduction of an electrophilic fluorine atom, positioned ortho or para to the benzoic acid, facilitated precise control over gate pressure and stepped sorption quantities. Advanced in-situ techniques systematically unraveled the underlying mechanism behind this unique sorption behavior. The findings elucidate that robust Lewis base-acid interactions are established between CO 2 molecules and Ce ions, consequently altering the conformation of coordinated linkers. Conversely, the F atoms primarily contribute to gate pressure variation by influencing the Lewis acidity of the Ce sites. This research advances the understanding in fabricating metal-oxo clusters with structural flexibility and provides profound insights into their host-guest interaction motifs. Furthermore, these insights hold substantial promise across diverse fields and offer valuable guidance for future adsorbent designs grounded in fundamental theories of structure-property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Sustainable production of radionuclidically pure antimony-119

Background Radiopharmaceutical therapy (RPT) uses radionuclides that decay via one of three therapeutically relevant decay modes (alpha, beta, and internal conversion (IC) / Auger electron (AE) emission) to deliver short range, highly damaging radiation inside of diseased cells, maintaining localized dose distribution and sparing healthy cells. Antimony-119 ( 119 Sb, t 1/2 = 38.19 h, EC = 100%) is one such IC/AE emitting radionuclide, previously limited to in silico computational investigation due to barriers in production, chemical separation, and chelation. A theranostic (therapeutic/diagnostic) pair can be formed with 119 Sb’s radioisotopic imaging analogue 117 Sb (t 1/2 = 2.80 h, E γ = 158.6 keV, I γ = 85.9%, β + = 262.4 keV, I β+ = 1.81%). Results Within, we report techniques for sustainable and cost-effective production of pre-clinical quality and quantity, radionuclidically pure 119 Sb and 117 Sb, novel low energy photon measurement techniques for 119 Sb activity determination, and physical yields for various tin target isotopic enrichments and thicknesses using (p, n) and (d, n) nuclear reactions. Additionally, we present a two-column separation providing a radioantimony yield of 73.1% ± 6.9% (N = 3) and tin separation factor of (6.8 ± 5.5) x 10 5 (N = 3). Apparent molar activity measurements for deuteron produced 117 Sb using the chelator TREN-CAM were measured at 42.4 ± 25 MBq 117 Sb/µmol (1.14 ± 0.68 mCi/µmol), and we recovered enriched 119 Sn target material at a recycling efficiency of 80.2% ± 5.5% (N = 6) with losses of 11.6 mg ± 0.8 mg (N = 6) per production. Conclusion We report significant steps in overcoming barriers in 119 Sb production, chemical isolation and purification, enriched target material recycling, and chelation, helping promote accessibility and application of this promising therapeutic radionuclide. We describe a method for 119 Sb activity measurement using its low energy gamma (23.87 keV), negating the need for attenuation correction. Finally, we report the largest yet-measured 119 Sb production yields using proton and deuteron irradiation of natural and enriched targets and radioisotopic purity > 99.8% at end of purification.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Physics-assisted Latent Space Dynamics Learning for Stiff Collisional-radiative Models

Collisional-radiative (CR) models describe the atomic processes in a plasma by tracking the population density in the ground and excited states for each charge state of the atom/ion. These models predict important plasma properties such as charge state distributions and radiative emissivity and opacity. Accurate descriptions of the CR balance of the plasma are essential in fusion whole device modeling, especially when significant impurities are introduced into the plasmas. In an integrated fusion plasma and CR simulation, a CR model, which is a high-dimensional stiff ODE, needs to be solved on each grid point in the configuration space, and can overwhelm the overall computational cost. In this work, we propose a machine-learning-based method that discovers a latent space and learns its corresponding latent dynamics, which can capture the essential physics to make accurate predictions at much lower online computational cost. The proposed approach is physics-assisted, due to its combination of a physical latent space and a data-driven latent space. It has been demonstrated that the proposed architecture can predict both the full-order CR dynamics and a physical quantity of interest accurately.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗