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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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513 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The impact of capillary heterogeneity on CO 2 flow and trapping across scales

Capillary heterogeneity has been identified over the last decade as a key control on subsurface CO 2 flow behavior during geological CO 2 sequestration. These heterogeneities can be formed in all sedimentary rocks, ranging from slight variations in the sand grain sizes to extensive sequences of interbedded sands, shales, and limestones. Capillary heterogeneity has been largely, although not entirely, overlooked in subsurface flow modeling because it is assumed to only directly influence fluid redistribution over scales of centimeters to meters. However, even small-scale fluid movements can result in dramatic impacts on the mobility and trapping of the CO 2 over kilometers. Therefore, neglecting capillary heterogeneity at multiple scales could potentially lead to errors in modeling and predicting field-scale plume migration. In this review paper, we aim to provide a consistent overview to (1) establish that capillary heterogeneity can have a major impact on CO 2 plume migration, (2) establish the respective length scales at which capillary heterogeneity matters, and (3) provide guidance for numerical modeling. This review covers pertinent literature and extracts key observations from the core to the field scales. Experimental studies have shown that millimeter-decimeter scale capillary heterogeneity can cause the so-called capillary heterogeneity trapping in addition to pore-scale residual trapping. Even at such a small scale, capillary heterogeneity can already lead to complex upscaled constitutive relationships, such as flow-rate dependent and anisotropic relative permeability, which affects field-scale CO 2 migration even when field-scale heterogeneities are present. Under gravity-dominated flow regimes, centimeter-meter scale capillary heterogeneity can entrap a significant amount of CO 2 at field scale, not just after imbibition but also during drainage. In certain cases, the presence of capillary heterogeneity can even completely stop the vertical movement of the CO 2 plume, hence greatly reducing leakage risks. At meter-kilometer scale, the influence of capillary heterogeneity is more pronounced and can hinder or redirect CO 2 migration in both lateral and vertical directions. The impact of capillary heterogeneity across multiple spatial scales poses a great challenge in modeling CO 2 migration at field scale, because it is practically impossible to build a field-scale earth model with grid blocks at millimeter scale. We recommend a hierarchical modeling approach to address this challenge. At field scale, earth models are built to capture geological features and heterogeneities in high but still practical grid resolutions. For each facies or rock type of the field-scale model, high- resolution meter-scale “conceptual” models are built with millimeter-scale grid blocks to capture representative fine-scale bedding geometries and heterogeneities in various environments of deposition, bridging the gap from subcore scale to the size of a field-scale simulation grid block. Upscaling is then used to preserve the smaller-scale flow dynamics of various rock types in field-scale simulations. Here, future work is needed to (1) refine, improve, and validate the hierarchical modeling approach; (2) build libraries of fine-scale bedding models for facies in various environments of deposition; (3) quantify multiscale capillary heterogeneity effects under subsurface uncertainties; (4) gain learning from different storage formations; and (5) establish best practices that balance accuracy and computational speed.

Capillary heterogeneity↗
DOE OSTI2026

Hybrid combustion modeling approach for turbulent jet ignition in natural-gas pre-chamber spark-ignition engines at high EGR

Here, this study presented a hybrid modeling approach for simulating turbulent jet ignition and combustion processes in a natural-gas pre-chamber spark-ignition engine operating under exhaust gas recirculation (EGR) diluted conditions. In-depth analyses of experimental data and simulation results from previous work [Chinnathambi et al., ICEF2021-67836; Kim et al., Fuel 409: 137815, 2026] revealed two key findings: (i) the magnitude of pressure difference between the pre-chamber and main chamber ($∆P_{PC-MC}$) was positively correlated with the combustion duration from the moment of $∆P_{PC-MC}=0$ to the point of 5% mass fraction burned, with larger $∆P_{PC-MC}$ associated with longer duration; and (ii) the turbulent combustion regime in the main chamber transitioned from the broken reaction zone to the corrugated flamelet regime, with the Karlovitz number exceeding 100 immediately after turbulent hot jets were ejected from nozzles, coinciding with observed local extinction events. To accurately simulate the entire combustion process, a hybrid approach was developed under Reynolds-Averaged Navier Stokes framework, combining the G-equation model for pre-chamber combustion with the multi-zone well-stirred reactor approach and a turbulence-chemistry interaction (TCI) submodel for main chamber combustion. The TCI submodel accounted for the attenuation of reaction rates due to turbulent strain and modeled local extinction by suppressing reaction rates under certain flow and flame conditions. When applied to three EGR rate conditions toward the dilution limit, the hybrid modeling approach accurately reproduced experimental data in terms of cylinder pressure, apparent heat release rate, and the observed positive correlation, including the delayed onset of main chamber combustion—a feature not captured by existing combustion models.

computational fluid dynamics simulation↗
DOE OSTI2026

Solid neon as a noise-resilient host for electron qubits above 100 mK

Solid neon can be used as a solid host for single-electron qubits. At temperatures of around 10 mK, electron-on-solid-neon charge qubits exhibit long coherence times and high operation fidelities. However, a systematic characterization of the noise features of such systems is needed for the development of scalable quantum information architectures. Here, in this work, we show that solid neon can be used as a noise-resilient host for electron qubits above 100 mK. We examine the resilience of solid neon against charge and thermal noise when electron-on-solid-neon charge qubits are operated away from the charge-insensitive sweet spot and at elevated temperatures. We show that the extracted high-frequency charge noise density of electron-on-solid-neon qubits, projected as voltage fluctuations on nearby electrodes, is between 10 −4 μV 2 Hz −1 and 10 −6 μV 2 Hz −1 at 0.01 MHz to 1 MHz, which is comparable to common semiconductor hosts. We also show that the electron-on-solid-neon charge qubits operating at frequencies of around 5 GHz can maintain echo coherence times of over 1 μs at temperatures up to 400 mK.

42 ENGINEERING↗
DOE OSTI2025

Applying a Compact Porous Media Model to Numerically Derive Resistance Coefficients for Lattice Structures

Additive Manufacturing allows for exploring various geometries to achieve specific engineering criteria. Lattices are one geometry with unique properties, including being periodically repeating structures which allow flow through them to be represented as a porous media according to Darcy-Forchheimer equations. These equation’s coefficients are generally experimentally derived, but this work demonstrates the ability to numerically derive them with CFD. Simulations were performed using three-dimensional stead state Reynolds-averaged Navier-Stokes with a k-ω Shear Stress Transport turbulence model using Ansys Fluent. Three lattice geometries were investigated and drag coefficients were derived. The method was validated against externally published data for similar geometries demonstrating strong agreement, and grid convergence for all simulations was calculated with a Grid Convergence Index method. Wall roughness is demonstrated to have a non-negligible impact on results and roughness values are considered for the primary focus Octahedral geometry where both smooth wall and rough wall coefficients were derived. The porosity coefficients for the Octahedral geometry at 1.0 [m/s] were found to be 2.89×10 6 and 2.90×10 6 [1/(Pa*m*s)] for the permeability coefficients, 6.37×10 1 and 5.44×10 1 [m 2 /kg] for the inertial resistance coefficients, and with a max pressure drop of 5116.7 [Pa] and 4429.5 [Pa] for the smooth walls and rough walls, respectively. The derived numerical method enables rapid exploration and optimization of new lattice designs for diverse engineering applications.

42 ENGINEERING↗
DOE OSTI2025

A Block-Structured Adaptive Mesh Framework to Solve Radiation Transfer Equation in Irregular Embedded Geometries

Radiation transport arises in various scientific, industrial, and medical fields, and understanding its effect in applications is needed to make accurate predictions, safety assessments and performance optimizations. Solving the Radiation Transport Equation (RTE) is challenging due to its integro-differential nature, which involves both differential and integral terms. The differential term describes the change in radiation intensity due to absorption and emission, while the integral term accounts for scattering. The accurate modeling of radiation is further complicated in many applications due to the complex, irregular geometries. Various methods exist for solving the RTE, including the zonal, Monte Carlo, spherical harmonics, discrete ordinates, and finite volume methods. Traditional mesh-based approaches, which rely on structured or unstructured meshes, struggle with irregular geometries due to: a) the difficulty of conforming structured grids to irregular domains, b) challenges in enforcing boundary conditions correctly, and c) the additional computational cost of unstructured mesh methods. This work presents a second-order accurate method for solving the RTE in irregular geometries. The radiation intensity is discretized using the finite-volume method in both spatial and angular directions on regular Cartesian grid blocks. Leveraging the block-structured adaptive mesh refinement (AMR) framework provided by AMReX, our method refines the grid locally to reduce spatial discretization error, ensuring a converged numerical solution while minimizing computational costs elsewhere. A two-stage deferred correction approach is employed: First, a first-order discretization on grid blocks is solved using an algebraic multigrid method in HYPRE. Second, a correction term is applied explicitly to achieve second-order accuracy. The correction term is calculated by approximating the radiation flux on cell faces using a Total Variation Diminishing (TVD) scheme. This approach ensures quick convergence of the multigrid method while preserving higher-order accuracy of the numerical solution. Irregular geometries are resolved as embedded boundaries (EB), resulting in both cut cells and regular cells. In cut cells, we modify the fluxes using face fractions and incorporate additional contributions from EB boundary conditions. To ensure higher-order convergence near the EB interface, the correction term is modified by interpolating the radiation intensity to fictitious ghost points. The implementation takes advantage of modern supercomputers by leveraging AMReX’sMPI/X parallelization strategy where X can be MPI or a GPU accelerator including CUDA, HIP and DPC++. We validate our solver using classical test cases, both with and without EB, demonstrating accuracy and efficiency. Additionally, we analyze the impact of adaptive mesh refinement on solution accuracy and computational cost, highlighting the advantages of our approach for high-resolution radiation transport simulations.

computational fluid dynamics (CFD)↗
DOE OSTI2025

Conformally coated scaffold design using water-tolerant Pr 1.8 Ba 0.2 NiO 4.1 for protonic ceramic electrochemical cells with 5,000-h electrolysis stability

Protonic ceramic electrochemical cells (PCECs) have potential as long-duration energy storage systems. However, their operational stability is limited under industrially relevant conditions due to the intrinsic chemical instability of doped barium cerate-based electrolytes and oxygen electrodes against H 2 O, as well as the poor electrode–electrolyte interfacial contact. Here, in this study, we present a conformally coated scaffold (CCS) design to comprehensively address these issues. A porous proton-conducting scaffold is constructed and conformally coated with Pr 1.8 Ba 0.2 NiO 4.1 electrocatalyst, which has high chemical stability against H 2 O, triple conductivity and hydration capability, and protects vulnerable electrolytes from H 2 O. The CCS structure consolidates the electrode–electrolyte interfacial bonding to enable fast proton transfer in the percolated network. This design enables PCECs to reach electrolysis stability for 5,000 h at −1.5 A cm−2 and 600 °C in 40% H 2 O. This work provides a general strategy to stabilize PCECs and offers guidance for designing resilient and stable solid-state energy storage systems.

Protonic ceramic electrochemical cell↗
DOE OSTI2025

Toward Verification of RANS Simulations of the T-Tube Modular Divertor Using Large Eddy Simulations of Impinging Turbulent Plane Jets

Turbulent impinging jets have been proposed to cool high heat flux plasma-facing components such as the solid tungsten target plates of the divertor in long-pulse magnetic fusion energy reactors. In particular, the T-tube modular divertor, originally developed by the ARIES Team, consists of two concentric cylindrical tubes where helium flows through a slot in the inner tube, forming an approximately planar jet that impinges upon and cools the inner surface of the pressure boundary (namely, the outer tube) and the ~15-cm 2 plasma-facing W target. The objective of this work is to demonstrate that large eddy simulations (LESs) accurately simulate the thermal transport in canonical flows that comprise the cooling flow in the T-tube, as well as validate temperatures from LES with experimental measurements in a simplified T-tube geometry. Wall‑resolved LESs, validated by experimental data and verified by direct numerical simulations (DNSs), provide benchmark data for two canonical flows in the T‑tube, namely, planar impinging and wall jets, for Reynolds numbers Re B = 4 × 10 3 to 2 × 10 4 . Our LES results are within 4% to 12% root-mean-square error (RMSE) of surface Nusselt number distributions (Nu) from experiments and DNSs. The validated LES results are then used as the ground truth to evaluate four Reynolds‑averaged Navier-Stokes (RANS) turbulence closures, namely, the k‑ω SST, realizable k‑ε, GEKO, and γ‑SST models. The k‑ω SST model has the best overall performance in terms of heat transfer, giving surface Nu within 12% RMSE of the LES results for high‑ReB impinging jets and reduced overprediction in the wall‑jet region. The GEKO model with default constants has the next best performance, providing slightly better Nu predictions for low ReB impinging jets (versus k-ω SST) but worse overall performance over the full range of ReB studied here. The realizable k‑ε turbulence model significantly overestimates turbulence near the stagnation point, while the γ‑SST model suppresses near‑wall production, biasing the simulations toward simulating laminar surface heat transfer. Simulations of the simplified T‑tube show that LES and RANS simulations with the k‑ω SST model give nearly identical average heat transfer coefficients (HTCs) over the impingement surface. The realizable k‑ε model predicts significantly lower wall temperatures due to overestimation of HTC in the outlet flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Benchmark for two-dimensional large scale coherent structures in partially magnetized E × B plasmas—community collaboration & lessons learned

Low-temperature plasmas (LTPs) are essential to both fundamental scientific research and critical industrial applications. As in many areas of science, numerical simulations have become a vital tool for uncovering new physical phenomena and guiding technological development. Code benchmarking remains crucial for verifying implementations and evaluating performance. This work continues the Landmark benchmark initiative, a series specifically designed to support the verification of LTP codes. In this study, seventeen simulation codes from a collaborative community of nineteen international institutions modeled a partially magnetized E × B Penning discharge. The emergence of large scale coherent structures, or rotating plasma spokes, endows this configuration with an enormous range of time scales, making it particularly challenging to simulate. The codes showed excellent agreement on the rotation frequency of the spoke as well as key plasma properties, including time-averaged ion density, plasma potential, and electron temperature profiles. Achieving this level of agreement came with challenges, and we share lessons learned on how to conduct future benchmarking campaigns. Comparing code implementations, computational hardware, and simulation runtimes also revealed interesting trends, which are summarized with the aim of guiding future plasma simulation software development.

benchmarking↗