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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 OSTI2021

Shear thinning rheology in a concentrated suspension of fibers: the role of attractive interactions

Fiber-reinforced composites are ubiquitously encountered in the engineering, automobile, and aerospace industries. Fabrication of these composites requires the mixing of fibers dispersed in a liquid, and the final structure is affected by fiber properties, interactions, and flow fields. A good understanding of the rheology of fiber suspensions can aid in the design and optimization of the fabrication processes. To this end, we simulate the simple shear flow of fiber suspensions by accounting for short range lubrication, van der Waals attractive, electrostatic repulsion interactions, as well as friction between fibers. Direct numerical simulations are performed using the Immersed Boundary Method where the fibers are modeled as flexible slender bodies governed by the Euler-Bernoulli beam theory and the fluid flow is resolved using the Navier-Stokes equations. The simulation results for the suspension viscosity and yield stress are consistent with the experimental data from the literature for polyamide fiber suspensions. The shear-thinning behavior becomes stronger as we increase the magnitude of attractive interactions. Furthermore, we perform a parametric study varying fiber flexibility, volume fraction, aspect ratio, inertia and examine suspension viscosity and yield stress.

Khan, Monsurul↗
DOE OSTI2025

Asymptotic scaling laws for the stagnation conditions of Z-pinch implosions

Implosions of magnetically driven annular shells (Z pinches) are studied in the laboratory to produce high-energy-density plasmas. Such plasmas have a wide-range of applications including x-ray generation, controlled thermonuclear fusion, and astrophysics studies. In this work, we theoretically investigate the in-flight dynamics of a magnetically driven, imploding cylindrical shell that stagnates onto itself upon collision on axis. The converging flow of the Z-pinch is analyzed by considering the implosion trajectory in the (A, M) parametric plane, where A is the in-flight aspect ratio and M is the implosion Mach number. For an ideal implosion in the absence of instabilities and in the limit of A ≫ 1, we derive asymptotic scaling laws for hydrodynamic quantities evaluated at stagnation (e.g., density, temperature, and pressure) and for performance metrics (e.g., soft x-ray emission, K-shell x-ray emission, and neutron yield) as functions of target-design parameters.

Ruiz, D. E. [Sandia National Laboratories (SNL-NM)↗
DOE OSTI2025

Spotlight: efficient automated global optimization in rietveld analysis of diffraction data

Performing reliable Rietveld analysis on tens or hundreds of powder diffraction datasets from parametric or time-resolved experiments often poses a bottleneck in extracting meaningful results from the data. While automated analysis of data has recently been demonstrated, high temperature annealing studies, during which phase transformations occur and lattice parameters may change due to repartitioning of elements, are prime examples where automation by a simple phase identification from a database of room temperature structures or automation by sequential refinements is likely to fail. To enable reliable, efficient, automated Rietveld analysis, we present a Python package named Spotlight , building on established Rietveld packages such as MAUD, GSAS , or GSAS-II , which extends the refinement of best fit parameters to a global optimization using an ensemble of optimizers leveraging hierarchical parallel execution on high-performance computing clusters. Spotlight further enables the efficient design of refinement plans through the iterative automated machine-learning of a surrogate for the refinement on which the global optimizations are performed until results from the surrogate converge to the response surface data. We demonstrate Spotlight with the analysis of uranium molybdenum and Ti–6Al–4V datasets, as well as in two open-source tutorials analyzing aluminium oxide and lead sulphate.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gas-Gap Calorimeter Sizing and Rating Tools for Heat Pipe Experimentation

Effective gas-gap calorimeter sizing and rating tools are required to design calorimeters that enable well-defined operating conditions, high cooling powers, and accurate calorimetry. The present report describes two tools utilizing Microsoft Excel and MathWorks MATLAB that enable the sizing and rating of gas-gap calorimeters with a He-Ar binary gas mixture in the gap. The Excel tools are two easy-to-use spreadsheets for calculating heat pipe operating temperature or He-Ar mole fractions given the required inputs. The MATLAB tool includes similar models with more robust solution algorithms along with sub-options for full-vacuum, static gas-gap, and forced circulation in the gas-gap. The accuracy of the developed tools were demonstrated by comparing with existing work in literature. The MATLAB tool was used for a parametric study to determine the gas-gap thickness, coolant gap thickness, coolant flow rate, and coolant inlet temperatures for the testing of a 3/4 in outer diameter heat pipe up to powers of 10 kW and temperatures of 1,000°C. The effects of heat pipe and calorimeter inner shell surface emissivities were investigated, considering the inability to control or accurately measure surface emissivities in most applications. It was found that controlling the He-Ar mole fractions provides a wide operating range for gas-gap thicknesses around ~ 0.042--0.090 in (~ 1.07--2.29 mm) for a surface emissivity range of 0.4--0.8, since conduction heat transfer is a significant fraction of the heat transfer across the gas-gap. In addition, it was found that turbulent flow in the coolant gap is needed at high input powers to prevent shell temperatures from approaching the boiling temperature of the water coolant. The parametric study resulted in choosing stainless steel tubes with an outer diameter and thickness of 1 x 0.065 in as the inner shell, and a 1-1/2 x 0.156 in as the outer shell of the calorimeter. Overall, this report presents the necessary information for the sizing and rating of gas-gap calorimeters with He-Ar mixtures for the testing of high-temperature heat pipes (~ 500--1,000°C).

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Thermodynamic analysis and optimization of supercritical carbon dioxide Brayton cycles for use with low-grade geothermal heat sources

The transcritical carbon dioxide Rankine cycle has emerged as an alternative for power generation in low-grade heat applications. However, the low heat rejection temperatures required for condensing the carbon dioxide is almost prohibitive for many locations. A simple solution is the adoption of a supercritical carbon dioxide Brayton cycle which does not need such low temperature heat sinks. This power cycle has been poorly studied previously in low-grade heat applications. Therefore, with the aim of determining the performance and feasibility of the supercritical carbon dioxide Brayton cycle from thermodynamic viewpoint, using a low-grade geothermal heat source, this paper presents a comparative thermodynamic analysis between four different supercritical carbon dioxide Brayton cycles. For this purpose, detailed models were developed and solved by coupling the thermodynamic model with the thermal-hydraulic model of a Printed Circuit Heat Exchanger. Subsequently, simulations of a base case, a parametric analysis, and an optimization using Genetic Algorithms, were carried out. Results show that there is a combination of operating conditions that maximizes the electrical output of the system. Besides, some values of the minimum pressure of the cycles can increase substantially the precooler cooling water pumping power. At the optimum design point, using a 20 kg/s geothermal brine stream at 150 °C as heat source with a minimum allowable reinjection temperature of 70 °C, the Intercooled Recuperated Brayton Cycle achieved the highest electric power output, energy and exergy efficiencies, obtaining values of 779.99 kW, 11.51%, and 52.49%, respectively. The other feasible alternatives were the Recuperated Brayton Cycle, the Simple Brayton Cycle and the Intercooled Brayton Cycle, ranked, in that order.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Microchannel-based Membrane-less Extraction of Li from Unconventional Lithium Sources & the Separation of REE

This final report provides an overview of the Project's entire duration, covering July 1, 2021 to December 31, 2023. It primarily focuses on the achievements, technological developments, and unique challenges the team faced while working on separating and extracting Lithium from produced waters. The project's primary aim was to create an integrated, high-throughput, membrane-less, and modular microfluidic platform that could extract Lithium from unconventional sources. We have successfully met all goals and milestones envisioned in the SOPO document. The most critical primary milestones, including the Go-No-Go milestone (refer to the Gantt chart in the Appendices), were successfully accomplished. We demonstrated phase separation (>90%) and extraction (>85%) performance in the MPSE using synthetic, and representative produced water composition feed at 50 ml/min total flow through MPSE 36. We have also performed a parametric study of the MPSE operations, beyond the scope of SOPO, exploring operating conditions of current and broader interest. The extended investigation of operational parameters is concurrent with our efforts to seek further development of the MPSE technology beyond the scope of the Project. Along these lines of development, we have made efforts to be responsive to DOE calls for technological developments of other types of resources (beyond PW) for the recovery of Critical Materials and higher TRL development (beyond TRL 4). During the work on this Project, we developed and implemented three innovative technical approaches that emerged from our efforts to successfully meet the Project milestones. The innovative & original technical approaches developed and implemented in this Project are now the contributions to process engineering that could be clearly credited to the Project. First, Convergent Design Approach is a comprehensive feedforward & feedback loop of four design phases: i) design for functionality, ii) design for manufacturing, iii) design for sustainability, and iv) design for market. Next was Process Intensification. A major aim of this Project was to create an innovative phase separation & extraction microscale-based technology for Li separation – thus the words microchannel-based in the Project title. A microscale-based technology is intrinsically in the center of the Process Intensification domain as defined by its unique principles. Therefore, Process Intensification was implicitly envisioned in the Project’s SOPO. Lastly, Time Scale Analysis is a novel tool for discovering the needs and directions of Process Intensification implementations in any process technology. This Project is fully credited for developing and implementing the three novel technical approaches mentioned above. These are general contributions to process engineering that emerged from this Project. Beyond the original SOPO scope, the OSU-U.Pitt research group utilized a Convergent Design methodology, integrating first-principles mathematical modeling with experimental validation on the Minimum Development Vehicle. By creating these Digital Twins, the team rapidly assessed manufacturing iterations to support TEA analysis. This framework further enabled the development of advanced Surface Modification Techniques, where hydrophobic and oleophobic coating strategies were optimized via Digital Twin tools and validated through rigorous 100-hour longevity testing. TEA Analysis: The closing efforts of this Project were focused on the TEA analysis. TEA analysis had two primary functions: i) enabling critical assessments of design variations withing 10 the Concurrent Design Approach, thus enabling evolution of the MPSE design to reach faster- better-cheaper alternatives; and ii) to create a bridge between the accomplishments of this Project and future projects of higher TRL, beyond TRL 6 level. It is important to note that the TEA model created in the Project stirred the technological solutions for the recovery of critical materials toward a vision of a very profitable modular plant that has unique zero-waste water discharge signature. More importantly, thanks to our experimental performance data and conservative assumptions, the TEA model predicts minimal technological and investment risks. Low cost of a modular unit of a nominal capacity of [1000 tons of Li 2 CO 3 /year] positions the MPSE based technology within the reach of community investors, thus offering a paradigm shift in the development of critical technologies. The project successfully navigated two primary challenges: solvent selection and manufacturing adaptation. Restricted by the SOPO to existing literature for lithium recovery, the team identified a critical need for a "material excellence program" to develop next-generation solvents, eventually concluding with a preliminary investigation into promising Ionic Liquids (ILs). Simultaneously, COVID-19 supply chain disruptions forced a pivot from traditional manufacturing to advanced additive methods at ATAMI-OSU. By transitioning from stainless steel to 3D-printed polymer substrates, the team achieved a transformative three-order-of- magnitude reduction in manufacturing costs and compressed prototyping timelines from several months to just two days. The MPSE technology offers significant energy, environmental, and economic advantages by overcoming the traditional bottlenecks of phase-separation hardware and contactor size. Unlike conventional mixer-settlers or membrane-based systems, MPSE operates without moving parts or fouling-prone membranes, achieving robust performance even with challenging, viscous, or particulate-heavy feeds. Key performance metrics include an energy intensity reduction of 5–50x (3–40 kJ/m 3 ) compared to incumbent technologies and a dramatic reduction of processing time to under 60 seconds, which drastically reduces the physical plant footprint. These technical efficiencies translate into superior economic outcomes; for a 100 t/year Li 2 CO 3 facility, implementing MPSE is projected to nearly halve contactor CAPEX (from $\$$6.08M to $\$$3.01M) and significantly increase the project's Net Present Value (NPV), derisking new investment and enabling distributed critical-mineral processing configurations. The commercialization of MPSE technology is being spearheaded by Vigsur Dynamics Inc., which has adopted a structured, parallel approach to technical and business development since its formation in January 2026. Following extensive customer discovery and engagement with the Oregon State University accelerator, Vigsur Dynamics is working to establish a business model that transitions from pilot demonstrations to modular hardware sales, ultimately aiming for a "build-own-operate" service strategy. Current technical milestones—including 100 hours of continuous operation, superior energy efficiency, and successful 6-unit modular scale-up— provide a foundation for this transition. Backed by ongoing IP licensing and a growing network of industrial and venture advisors, the company is actively de-risking the platform to replace conventional mixer-settler systems in the critical minerals market.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Skyrme pseudopotentials at next-to-next-to-leading order: Construction of local densities and first symmetry-breaking calculations

There is an ongoing quest to improve on the spectroscopic quality of nuclear energy density functionals (EDFs) of the Skyrme type through extensions of its traditional form. One direction for such activities is the inclusion of terms of higher order in gradients in the EDF. We report on exploratory symmetry-breaking calculations performed for an extension of the Skyrme EDF that includes central terms with four gradients at next-to-next-to-leading order (N2LO) and for which the high-quality parametrization SN2LO1 has been constructed recently. Up to now, the investigation of such functionals with higher-order terms was limited to infinite matter and spherically symmetric configurations of singly and doubly magic nuclei. We address here nuclei and phenomena that require us to consider axial and nonaxial deformation, both for reflection-symmetric and also reflection-asymmetric shapes, as well as the breaking of time-reversal invariance. Achieving these calculations demanded a number of formal developments. These all resulted from the formulation of the N2LO EDF requiring the introduction of new local densities with additional gradients that are not present in the EDF at NLO. Their choice is not unique, but can differ in the way the gradients are coupled. While designing a numerical implementation of N2LO EDFs in Cartesian three-dimensional coordinate-space representation, we have developed a novel definition and a new unifying notation for normal and pair densities that contain gradients at arbitrary order. Besides having mnemonic advantages, the new notation allows for the easy identification of redundancies and reducibilities in a given set of local densities, and the new definition makes it straightforward to construct densities that automatically adopt the symmetries of the many-body state they are constructed from. The resulting scheme resolves several issues with some of the choices that have been made for local densities in the past, in particular when breaking time-reversal symmetry. Guided by general practical considerations, we propose an alternative form of the N2LO contribution to the Skyrme EDF that is built from a different set of densities. It has exactly the same physics content, but is much more efficient to handle in formal discussions and, compared to the original formulation, leads to a substantial reduction of computational cost and memory requirements in deformed codes. As representative examples for the performance of SN2LO1, we have chosen the ground states of even-even Kr and Nd isotopes, the fission barrier of 240 Pu as well as the superdeformed rotational band of 194 Hg. Overall, for the nuclei and phenomena studied here, the SN2LO1 parametrization does not yet present a systematic improvement over standard NLO parametrizations. This finding calls for improved fit protocols that better discriminate between NLO and N2LO terms and better exploit the unique features of the additional degrees of freedom offered by the latter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Gaining Perspective on Unconventional Well Design Choices through Play-level Application of Machine Learning Modeling

The recent development of unconventional oil and gas (O&G) reservoirs has led to an abundant hydrocarbon supply, both domestically and globally. However, there is a continued push to develop new and innovative approaches to improve exploration and extraction efficiencies and overall well productivity moving forward. Substantial improvements in unconventional O&G development are expected through optimized well completion and stimulation strategies aimed at maximizing well productivity. Optimizing well designs will require tailoring to the distinctive geologic conditions present for any newly placed well. To better evaluate the impact of well design attributes and their associated interactions on productivity in a major unconventional play, multivariate machine learning-based models that use empirical datasets were developed. A gradient boosted regression tree (GBRT) algorithm was applied. GBRT has been narrowly investigated for O&G applications but enables straightforward parametric importance and influence evaluation, as well as assessment of parameter interaction effects. Models were trained on well design and locational parameters that serve as a proxy for variable geologic conditions to estimate two types of productivity indicator response variables strongly correlated to estimated ultimate recovery (EUR). The dataset utilized consists of over 7,000 well observations that cover the majority of the productive region of the Marcellus Shale. Model performance was evaluated and algorithm parameters tuned by analyzing the goodness-of-fit for simulated results against observed data in a cross-validation approach. Models were found capable of 73–79 percent prediction accuracy on held out testing data of gas equivalent production and can be used to inform future well design and placement decisions for increasing EUR per well and improving overall field-level recovery. Study results indicate that Marcellus well performance improves most with upscaling perforated interval lengths and water and proppant volumes per foot; but relative productivity improvements are spatially dependent across the play. Finally, optimal combinations of water and proppant on well performance were found to vary depending on well location, emphasizing the utility of data-driven models capable of broad application across a play of interest for informing tailored well design approaches prior to their field deployment.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2020

Effects of Photovoltaic Module Materials and Design on Module Deformation Under Load

Static structural finite element models of an aluminum-framed crystalline silicon (c-Si) photovoltaic (PV) module and a glass-glass thin film PV module were constructed and validated against experimental measurements of deflection under uniform pressure loading. Parametric analyses using Latin Hypercube Sampling (LHS) were performed to propagate simulation input uncertainties related to module material properties, dimensions, and manufacturing tolerances into expected uncertainties in simulated deflection predictions. This exercise verifies the applicability and validity of finite element modeling for predicting mechanical behavior of solar modules across architectures and enables computational models to be used with greater confidence in assessment of module mechanical stressors and design for reliability. Sensitivity analyses were also performed on the uncertainty quantification data sets using linear correlation coefficients to elucidate the key parameters influencing module deformation. This information has implications on which materials or parameters may be optimized to best increase module stiffness and reliability, whether the key optimization parameters change with module architecture or loading magnitudes, and whether parameters such as frame design and racking must be replicated in reduced-scale reliability studies to adequately capture full module mechanical behavior.

14 SOLAR ENERGY↗
DOE OSTI2025

Detecting gravitational signatures of dark matter with atom gradiometers

We study the purely gravitational signatures of dark matter from the ultralight to the ultraheavy mass range in proposed long-baseline atom gradiometers, focusing on terrestrial designs, such as AION-km and MAGIS-km, as well as space-based concepts, such as MAGIS-space, AEDGE and AEDGE+. Due to its exceptional acceleration sensitivity and depending on astrophysical backgrounds, a detector similar to AEDGE+ could detect a dark matter subcomponent which constitutes 𝒪⁡(10%) of the local dark matter energy density and is populated by compact clumps of mass between 10 6 kg and 10 10 kg (10 −25 ⁢𝑀⊙ ≲ 𝑀 ≲10 −21⁢ 𝑀⊙) in an otherwise unexplored region of dark matter model space. Furthermore, because the gravitational observable depends on the relative gravitational time delay measured by spatially separated atomic clouds, we find that atom gradiometers are parametrically more sensitive than laser interferometers, such as LIGO and LISA, to fast-oscillating spacetime perturbations sourced by energy density and pressure fluctuations of ultralight dark matter. Depending on astrophysical backgrounds, a detector akin to AEDGE+ could probe a DM overdensity of 𝒪⁡(10) times the local dark matter energy density for masses 𝑚 ≲10 −17 eV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Engineering, Control, and Longitudinal Readout of Floquet Qubits

We discuss how properties of time-periodic Hamiltonians can be exploited to increase the dephasing time of qubits and to design protected one- and two-qubit gates. Recently, Huang et al. [Phys. Rev. Applied 15, 034065 (2021)] have shown that Floquet states offer a manifold of working points with dynamical protection larger than the few, usual, static sweet spots. Here, we show how Floquet theory, often used on systems with a single drive tone, can be used to describe approaches to robustly control Floquet qubits in the presence of multiple commensurate drive tones. Using this formulation, we introduce a longitudinal readout protocol to measure the Floquet qubit without the need of first adiabatically mapping the Floquet states back to the static qubit states, resulting in a significant speedup in the measurement time of the Floquet qubit. The analytical approach developed here can be applied to any Hamiltonian involving a small number of distinct drive tones, typical in the study of standard parametric gates for qubits outside of the rotating-wave approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Input to the European strategy for particle physics: strong-field quantum electrodynamics

This document sets out the intention of the strong-field QED community to carry out, both experimentally and numerically, high-statistics parametric studies of quantum electrodynamics in the non-perturbative regime, at fields approaching and exceeding the critical or ‘Schwinger’ field of QED (F qed ≈ m 2 c 3 / eh ≈ 1.3 x 10 18 V/m) in the rest frame of a charged particle. In this regime, several exotic and fascinating phenomena are predicted to occur that have never been directly observed in the laboratory. These include Breit–Wheeler pair production, vacuum birefringence, and quantum radiation reaction. This experimental programme will also serve as a stepping stone towards studies of elusive phenomena such as elastic scattering of real photons and the conjectured perturbative breakdown of QED at extreme fields. State-of-the-art high-power laser facilities in Europe and beyond are starting to offer unique opportunities to study this uncharted regime at the intensity frontier, which is highly relevant also for the design of future multi-TeV lepton colliders. A transition from qualitative observational experiments to quantitative and high-statistics measurements can only be performed with large-scale collaborations and with systematic experimental programmes devoted to the optimisation of several aspects of these complex experiments, including detector developments, stability and tolerances studies, and laser technology.

Sarri, G. [Queen’s University Belfast (United King↗
DOE OSTI2023

Evaluation of Irradiation Creep Effects in HT9 Cladding for FAST Experiments

The push for advanced reactor fuels for improved reactor safety and efficiency had led to a renewed interest in metallic fuel for nuclear reactor applications. Experimental investigation is necessary to ensure a robust understanding of the thermomechanical properties of new metallic fuel designs. Unfortunately, with the current experimental facilities, thoroughly investigating the responses of metallic fuel burnup would take a prohibitively long time. To alleviate this, the Fission Accelerated Steady State Test (FAST) was developed to accelerate the irradiation testing while simultaneously decreasing the sensitivity to fabrication tolerances by reducing the fuel diameter and scaling the experiment. This method successfully scales the radiation effects on the fuel, but the HT9 cladding is not exposed to prototypic radiation conditions. This raises questions on whether the FAST experiment results are truly indicative of the HT9 cladding performance due to radiation induced creep effects not being appropriately accounted for. Using BISON fuel performance code, the simulated FAST cladding strain is compared to simulated EBR-II cladding strain. This is done through a sensitivity study of input parameters and scaling of neutron fluence on the cladding. This allows a parametric comparison of physical phenomena on the effective difference between cladding strains between FAST and equivalent burnup EBR-II fuel pins. The results show that the irradiation induced deformation (creep or swelling) is insignificant compared to the thermal-mechanical deformation. Therefore, the difference between the FAST experiment cladding and the EBR-II experiment cladding is negligible and comparison of fuel system performance between the two experiments is appropriate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Broadband Frequency Conversion of Spectrally Incoherent Pulses and Initial Laser-Plasma Instabilities Mitigation Experiments

There is a need for efficient broadband frequency conversion schemes from the infrared, where optical pulses are efficiently amplified by solid-state laser materials, to the ultraviolet, a wavelength range more suitable for inertial confinement fusion (ICF). The current schemes are inadequate for broadband, spectrally incoherent optical pulses composed of a large number of frequency components distributed over a large frequency range. Implementing novel technologies that generate optical pulses with a large number of spectral components improves the laser-target interaction. In particular, it has long been believed that broad bandwidth mitigates the electron-plasma-wave instabilities that generate suprathermal electrons, which degrade ICF performance by increasing the fuel adiabat and reducing the shell areal density. It is important to develop a platform to demonstrate hot electron suppression caused by the larger available bandwidth, which has not previously been feasible in the laboratory. Experimentally measuring and theoretically assessing these effects with adequately benchmarked simulation codes are paramount to the design and development of novel laser facilities aiming at producing energy via laser fusion. The Laboratory for Laser Energetics is building a new laser facility, the Fourth-generation Laser for Ultrabroadband eXperiments (FLUX), to generate high-energy nanosecond laser pulses with fractional bandwidth larger than 1% in the ultraviolet and perform combined experiments with the 60-beam Omega facility. This large increase in bandwidth from the ~ 0.1% currently available on high-energy laser systems, is achieved by combining amplification in nonlinear optical parametric amplifiers (OPAs) around 1053 nm (1w) with nonlinear frequency conversion to the ultraviolet (around 351 nm, 3w). The novel scheme for frequency conversion is based on the noncollinear sum-frequency generation (SFG) of the angularly dispersed amplified 1w output with a narrowband 2w pulse, which is also used to pump the OPA system. The proposal funded scientific and engineering studies necessary to implement this novel laser facility, accelerated the SFG deployment by funding additional project team resources (shop time, engineers, and technicians), and funded preliminary experiments on the Omega Laser.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Enhanced Configurational Sampling Approaches to Alchemical Ligand Binding Free Energy Simulations: Current Status and Challenges

In this study, ligand binding free energy simulations (LB-FES) have been routine tasks in modern drug discovery campaign. A long-standing challenge for LB-FES is the difficulty in adequately sampling nontrivial environmental reorganizations in response to ligand binding. Therefore, various enhanced configurational sampling (ECS) approaches were devised to speed up fluctuations of relevant slow degrees of freedom (SDOF) and ensure simulation convergence. However, in contrast to the achievements in parametrization, software performance, and workflow automation, efficient ECS methodology suitable for high throughput screening remains in an early stage of development. Here, a review of ECS developments with LB-FES is presented, revisiting current approaches and underlining the major technical pitfalls and challenges. This Perspective focuses on alchemical LB-FES on account of their predominant role in high throughput drug screening as well as the established partnership with ECS. The critical aspects of designing ECS approaches, from both theoretical and applied perspectives, are described. This work is intended to provide a contemporary review of the scientific, technical, and practical issues associated with the accelerating convergence of alchemical LBFES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Comparative Analysis of Standard and Advanced USL Methodologies for Nuclear Criticality Safety

The American National Standards Institute/American Nuclear Society national standards 8.1 and 8.24 provide guidance on the requirements and recommendations for establishing confidence in the results of the computerized models used to support operation with fissionable materials. By design, the guidance is not prescriptive, leaving freedom to the analysts to determine how the various sources of uncertainties are to be statistically aggregated. Due to the involved use of statistics entangled with heuristic recipes, the resulting safety margins are often difficult to interpret. Also, these technical margins are augmented by additional administrative margins, which are required to ensure compliance with safety standards or regulations, eliminating the incentive to understand their differences. With the new resurgent wave of advanced nuclear systems, e.g., advanced reactors, fuel cycles, and fuel concepts, focused on economizing operation, there is a strong need to develop a clear understanding of the uncertainties and their consolidation methods to reduce them in manners that can be scientifically defended. In response, the current studies compare the analyses behind four notable methodologies for upper subcriticality limit estimation that have been documented in the nuclear criticality safety literature: the parametric, nonparametric, Whisper, and TSURFER methodologies. Specifically, the work offers a deep dive into the various assumptions of the noted methodologies, their adequacies, and their limitations to provide guidance on developing confidence for the emergent nuclear systems that are expected to be challenged by the scarcity of experimental data. Here, to limit the scope, the current work focuses on the application of these methodologies to criticality safety experiments, where the goal is to calculate a bias, a bias uncertainty, and a tolerance limit for k eff in support of determining an upper subcriticality limit for nuclear criticality safety.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

Unraveling membrane electrode assembly design for electrochemical conversion of carbon dioxide to formate/formic acid

This work presents a one-dimensional continuum modeling approach to investigate various cell architectures used for electrochemical conversion of CO 2 to formate/formic acid. Ion transport is simulated by a system of generalized modified Poisson–Nernst–Planck (GMPNP) equations that reflect the reactive transport phenomena including steric effects as the electrolyte solutions become concentrated. In the cathode catalyst layer, ionic current contributions from both the supporting electrolyte and solid-state ionomer are considered. Voltage and CO 2 utilization breakdowns are utilized to deconvolute the impacts of the cell architecture. The origins of (bi)carbonate formation in the cathode are explored, as the subsequent decrease in CO 2 availability is a key reason for low faradaic efficiencies to formate/formic acid. In addition, the role of a supporting electrolyte (KOH) is investigated to understand its tradeoffs: while the K + ions can improve both conductivity and electrochemically active surface area in the cathode, the presence of OH − ions raises the pH and leads to deleterious formation of (bi)carbonates. To this end, we also present parametric studies on the concentration and flow rate of supplied KOH to the cell, to establish a path towards eliminating the need for a supporting electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Reduced-order CFD modeling of cryogenic hydrogen isotope extrusion for pellet fueling

This study presents a reduced-order model (ROM) for computational fluid dynamics (CFD) simulations of cryogenic hydrogen isotope extrusions, focusing on protium (H₂) and deuterium (D₂) piston extruders. Using a 2D axisymmetric ROM in ANSYS-Polyflow, significant computational savings were achieved (runtime reduced from 9∼24 h to 3∼5 min), with extrusion force discrepancies between the 2D ROM and 3D models being on the order of 1%. Parametric studies identified optimal cutoff shear rates in the viscosity model (0.01/s for H₂ and 0.001/s for D₂), providing recommendations for future simulations. Finally, a comprehensive comparison of ROM results with experimental data was performed across varying geometries, cryogenic materials, temperatures, extrusion lengths, and piston velocities. Predictions at low extrusion temperatures met the objective of providing quick and efficient solutions with an acceptable extrusion force error of approximately 10% or less, validating the effectiveness of the 2D ROM approach. However, at high temperatures closer to the triple point, extrusion force error grows, which necessitates developing an improved model that accounts for temperature effects, e.g. melting. Nevertheless, the findings still represent a significant improvement in efficiency of CFD modeling of cryogenic hydrogenic extrusion. The ROM framework can also be extended to tritium (T2) and screw extruders, which will ultimately provide a fast and effective tool for optimizing pellet injector design for ITER and future reactor systems.

Fan, Joy [ORNL] (ORCID:0000000229751735)↗