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

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High-Resolution Simulations of Geological CO 2 Injection: Application to the SPE11 Benchmark

Geological carbon sequestration (GCS) will play a critical role in decarbonization and in facilitating the transition to clean energy systems. Because CO 2 is highly mobile, ensuring its safe and permanent injection into subsurface geological formations involves monitoring over larger spatial domains and longer time periods than is typical for hydrocarbon reservoirs. This can benefit from simulation tools capable of modeling key CO 2 trapping mechanisms, particularly those optimized for speed and scalability on high-performance computing systems. Using isothermal versions of the SPE11B and SPE11C benchmark cases, we conduct a mesh refinement study simulating CO 2 injection into kilometer-scale rock formations at centimeter resolution with the GEOS open-source simulation framework. We focus on how mesh refinement improves the accuracy of convective mixing in both 2D and 3D simulations. The computational costs associated with achieving a converged solution highlight the need for predictive upscaling techniques. A systematic performance scaling analysis—including both central processing unit (CPU) and graphics processing unit (GPU) architectures—complements the “Results” section.

Geosciences↗
DOE OSTI2025

Failure Analysis–Informed Risk Assessment Framework for Geological Carbon Storage Using Numerical Simulation and Machine Learning

Geological carbon storage (GCS) is recognized as a critical technology for achieving large-scale reductions in anthropogenic carbon dioxide (CO 2 ) emissions. Ensuring long-term containment and safety requires robust risk assessment frameworks that account for geological uncertainty and identify potential failure scenarios. Among various indicators, the area of review (AoR) serves as a key metric for evaluating storage performance, regulatory compliance, and monitoring design, as it delineates the spatial extent impacted by pressure buildup and plume migration. However, conventional AoR-based risk assessments typically perturb parameters within narrow uncertainty bounds, potentially overlooking rare but high-impact events arising from extreme geological conditions. In this study, we present a failure analysis–informed risk assessment framework for large-scale GCS projects to improve site prescreening and monitoring design. A suite of 300 numerical simulations was generated using stochastic geological models that vary five key parameters: net-to-gross ratio, anisotropy azimuth, porosity multiplier, permeability multiplier, and vertical-to-horizontal permeability ratio. Among these, 200 realizations represent normal geological uncertainty, while 100 additional cases explore extreme yet plausible conditions for failure-case analysis. The AoR was simulated and computed from pressure and CO 2 saturation fields, where the baseline AoR boundary, representing the extent predicted under typical geological uncertainty, was defined as the union of 200 normal-range simulations, and failure was identified when extreme-range cases exceeded this baseline. Results show that incorporating broader parameter uncertainty produces significantly larger AoR extents, underscoring the potential underestimation of risk under conventional uncertainty ranges. Furthermore, spatial probability maps derived from failure-induced AoR exceedance identify regions requiring enhanced monitoring attention. Various machine learning (ML)–based classifiers were developed to predict failure occurrence from geological parameters, with the random forest model achieving the highest performance (F1-score of 0.986). Consistent findings from correlation coefficient, feature importance, and Sobol sensitivity analyses reveal that low net-to-gross ratios and permeability multipliers are the dominant risk drivers, reflecting reduced reservoir connectivity and limited pressure dissipation. Altogether, these results provide a novel framework for risk-informed site prescreening and monitoring design that explicitly considers rare but high-impact geological scenarios in GCS projects.

25 ENERGY STORAGE↗
DOE OSTI2026

Pore-Scale Study on the Positive Feedback Between Stress and Porosity Caused by Pressure Solution in Porous Media

Pressure solution is an important process in the evolution of sedimentary rocks, which provide storage space for most of our petroleum resources. It directly influences the generation, migration, and storage of petroleum fluids in subsurface sedimentary rocks. Here, in this paper, we develop a pore-scale, mechanochemical model to demonstrate a possible positive feedback between the local porosity and pore surface stress, in which a higher local porosity causes a higher local pore surface stress, thus enhancing pressure solution and consequently further increasing the local porosity. Pore surface stress represents stress on a solid grain adjacent to a pore. Specifically, the pore-scale, mechanochemical model directly simulates the stress distribution over solid and pore surfaces using a finite element model. The dissolution of solids at the solid-pore interfaces under a far-from-equilibrium condition is simulated using a first-order kinetics model that accounts for the local stress distribution. The updated pore geometry, caused by pore surface dissolution, is then used in the stress simulation in the next numerical iteration. Two types of porous media, the Oriskany sandstone and an artificial porous medium with spherical pores, were tested in the mechanochemical simulation. The positive stress-porosity feedback during pressure solution was observed in both samples. In addition, the model quantitatively illustrated the distribution of local mineral dissolution rates on all pore surfaces, as well as its relation to the effective mineral dissolution rate of the entire sample. Based on the comparison between the two porous media, the local mineral dissolution was regulated by pore space distribution, geometry, and coalescence during pressure solution. This work is the first that uses direct, pore-scale numerical simulation to demonstrate the positive stress-porosity feedback during pressure solution, which has the potential to advance the understanding of the mechanical-chemical (MC) coupling in many geological processes that are relevant to subsurface energy systems, such as the recovery of petroleum hydrocarbons and geothermal energy.

CT scanning↗
DOE OSTI2025

CFD Modeling of Concentration Polarization in High-Performance Flat-Sheet Modules

Membrane-based gas separation is a promising, regeneration-free route for industrial CO₂ capture, but its performance is often limited by concentration polarization (CP). Classical 1-D models neglect CP and thus overpredict fluxes, especially for today’s high-permeance, high-selectivity membranes. Therefore, we built a 3-D CFD model that resolves local species transport, boundary-layer resistance, permeate-side effects, and pressure drop in flat-sheet modules. Using the Concentration Polarization Coefficient (CPC) and the overall Effective Membrane CP Index (EAC), the model quantifies how geometry and operating conditions shape CP intensity. Simulations show CP becomes pronounced for advanced membranes, with feed-channel height emerging as the dominant geometric lever: shrinking the gap mitigates CP but raises pressure drop, forcing a trade-off between mass-transfer enhancement and energy cost. These insights emphasize the need for CFD-level analysis in next-generation module design, where 1-D treatments can severely underestimate required membrane area and misguide scale-up.

carbon capture↗
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 OSTI2026

Assessment of Heavy-Duty Fueling Methods and Components

Chevron, NLR, ANL, and NextEnergy partnered in the development of a comprehensive assessment of heavy-duty (HD) fuel cell electric vehicle fueling protocols. The project leveraged and built upon existing international heavy-duty (HD) fueling protocols and fueling component development activities to deliver component performance assessments, modeling tools and methods evaluations, techno-economic assessments of industry-selected protocol structures and experimental validations of the strategies performed at NLR's HD hydrogen fueling station.

08 HYDROGEN↗
DOE OSTI2025

A High-Order Discontinuous Galerkin Spectral Element Method for Compressible Reacting Flows

High-order methods have recently been shown to be an effective tool for high-fidelity flow computations like direct numerical simulations and large eddy simulations due to their strong balance between accuracy and computational cost. In this work, a high-order discontinuous Galerkin spectral element method (DGSEM) is developed to solve the chemically reactive Euler equations encountered in high-speed combustion. To handle the disparate length and time scales associated with these equations, we develop a novel method which combines the spectral accuracy of the SEM with the flexibility of DG approach. Thus, the framework is well suited to capture turbulence in smooth regions of the flow, while maintaining numerical stability in the presence of shocks. The numerical method is implemented within the spectral element solver Nek5000. Validation cases are conducted for both non-reactive and reactive discontinuous flows to demonstrate the solver capability. In particular, canonical one-dimensional and two-dimensional detonation simulations are performed and the high-order numerical results are validated against available literature data.

computational fluid dynamics (CFD)↗
DOE OSTI2024

Numerical Investigation of Butterfly Valve Performance in Variable Valve Sizes, Positions and Flow Regimes

Reliability and efficiency of valves are necessary for precise control and sufficient heat-flow to heat application plants for the integrated energy systems of nuclear power plants (NPPs). Strategic Management Analysis Requirement and Technology (SMART) valves’ ability to control flow and assess environmental parameters stands out for these requirements. Their ability to sustain the downstream flow rate, prevent reverse flow, and maintain pressure in the heat transport loop is much more efficient with the integration of sensors and intelligent algorithms. For assessing valve performance and monitoring, mechanical design and operating conditions are two important parameters. In this study, the butterfly valves of three different sizes are simulated with water and steam using STAR-CCM+ in various flow regimes and positions to analyze performance parameters to strategize an automated control system for efficiently balancing the heat–transport network. Also, flow behavior is studied using velocity and pressure fields for valve–body geometry optimization. It can be observed, through performance parameters, that the valves are suitable for operation between 30° and 90° positions with significantly low loss coefficients and high flow coefficients, and the performance parameters follow a certain pattern in both water and steam flow in each scenario.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

The Evolution of Inclined Binary Black Holes in the Disks of Active Galactic Nuclei

The accretion disks that fuel active galactic nuclei (AGNs) may house numerous stars and compact objects, formed in situ or captured from nearby star clusters. Embedded neutron stars and black holes may form binaries and eventually merge, emitting gravitational waves detectable by LIGO/VIRGO. AGN disks are a particularly promising environment for the production of high-mass gravitational-wave events involving black holes in the pair-instability mass gap, and may facilitate electromagnetic counterparts to black hole binary mergers. However, many orders of magnitude separate the typical length scales of binary formation and those on which gravitational waves can drive binary inspirals, making binary mergers inside the disk uncertain. Previous hydrodynamical simulations of binaries have either been restricted to two dimensions entirely, or focused on binaries aligned with the midplane of the disk. Herein we present the first three-dimensional, high-resolution, local-shearing-box, inviscid hydrodynamical simulations of disk-embedded binaries over a range of orbital inclinations. We find that retrograde binaries can shrink up to 4 times as quickly as prograde binaries, and that all binaries not perfectly aligned (or anti-aligned) with the AGN disk are driven into alignment. An important consequence of this is that initially retrograde binaries will traverse the inclinations where von Zeipel–Lidov–Kozai oscillations can drive binary eccentricities to large values, potentially facilitating mergers. We also find that interactions with the AGN disk may excite eccentricities in retrograde binaries and cause the orbits of embedded binaries to precess.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Planet Formation by Gas-assisted Accretion of Small Solids

We compute the accretion efficiency of small solids, with radii 1 cm ≤ R s ≤ 10 m, on planets embedded in gaseous disks. Planets have masses 3 ≤ M p ≤ 20 Earth masses (M ⊕ ) and orbit within 10 au of a solar mass star. Disk thermodynamics is modeled via 3D radiation-hydrodynamics calculations that typically resolve the planetary envelopes. Both icy and rocky solids are considered, explicitly modeling their thermodynamic evolution. The maximum efficiencies of 1 ≤ R s ≤ 100 cm particles are generally ≲10%, whereas 10 m solids tend to accrete efficiently or be segregated beyond the planet’s orbit. A simplified approach is applied to compute the accretion efficiency of small cores, with masses M p ≤ 1 M ⊕ and without envelopes, for which efficiencies are approximately proportional to $M^{2/3}_{p}$. The mass flux of solids, estimated from unperturbed drag-induced drift velocities, provides typical accretion rates dM p /dt ≲ 10 -5 M ⊕ yr -1 . In representative disk models with an initial gas-to-dust mass ratio of 70–100 and total mass of 0.05–0.06 M ⊙ , the solids’ accretion falls below 10 -6 M ⊕ yr -1 after 1–1.5 Myr. The derived accretion rates, as functions of time and planet mass, are applied to formation calculations that compute dust opacity self-consistently with the delivery of solids to the envelope. Assuming dust-to-solid coagulation times of ≈0.3 Myr and disk lifetimes of ≈3.5 Myr, heavy-element inventories in the range 3–7 M ⊕ require that ≈90–150 M ⊕ of solids cross the planet’s orbit. The formation calculations encompass a variety of outcomes, from planets a few times M ⊕ , predominantly composed of heavy elements, to giant planets. The peak luminosities during the epoch of the solids’ accretion range from ≈10 -7 to ≈10 -6 L ⊙ .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Hydrodynamical Simulations of Proton Ingestion Flashes in Type I X-Ray Bursts

We perform the first multidimensional fluid simulations of thermonuclear helium ignition underneath a hydrogen-rich shell. This situation is relevant to Type I X-ray bursts on neutron stars that accrete from a hydrogen-rich companion. Using the low-Mach number fluid code MAESTROeX, we investigate the growth of the convection zone due to nuclear burning, and the evolution of the chemical abundances in the atmosphere of the star. We also examine the convective boundary mixing processes that cause the evolution to differ significantly from previous one-dimensional simulations that rely on mixing-length theory. We find that the convection zone grows outward as penetrating fluid elements cool the overlying radiative layer, rather than directly from the increasing entropy of the convection zone itself. Simultaneously, these flows efficiently mix composition, carrying carbon out of and protons into the convection zone even before contact with the hydrogen shell. We discuss the implications of these effects for future modeling of these events and observations.

astrophysical fluid dynamics↗
DOE OSTI2025

X-Ray Spectra from General Relativistic Radiation Magnetohydrodynamic Simulations of Thin Disks

We compare X-ray emission from several general relativistic, multifrequency, radiation magnetohydrodynamic simulations of thin black hole accretion disks with different accretion rates and spins. The simulations were performed using the M1 closure scheme, resolved with 12 frequency (energy) bins logarithmically spaced from 5 × 10 −3 to 5 × 10 3 ​​​ keV. We apply a general relativistic Monte Carlo transport code to postprocess the simulation data with greater fidelity in frequency resolution and Compton scattering treatment. Despite the relatively few energy bins and Kompaneets approximation to Compton scattering utilized in the M1 method, we find generally good agreement between the methods. Both produce prominent thermal profiles with peaks around 2–2.5 keV, where agreement is particularly strong and representative of the soft state. Both also find weaker (lower-luminosity) thermally sourced emission extending out to 100 keV due to the hotter innermost regions of the disks. Inverse Compton scattering becomes increasingly effective at hardening spectral outputs with increasing black hole spin, and becomes the dominant mechanism for photons that escape with energies between 10 to several hundred keV. At very high rates of spin, the radiation flux in this upscattered component becomes comparable to the thermal flux, a phenomenon typically associated with intermediate states. Beyond 10 4 keV, we observe faint, free–free emission from hot, optically thin coronal regions developing near the horizon, common to both spinning and nonspinning black holes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The Multiple Paths to Merger of Unequal-mass Black Hole Binaries in the Disks of Active Galactic Nuclei

The accretion disks that power active galactic nuclei (AGN) are thought to house populations of stars and compact objects; after forming binaries these compact objects may merge, begetting gravitational waves (GWs) such as those detected by LIGO and VIRGO. We present a comprehensive study of the early evolution of binaries within AGN disks as their orbits are influenced by the surrounding gas, focusing on eccentric and unequal-mass binaries. Nearly equal-mass binaries behave similarly to their equal-mass counterparts: Prograde binaries inspiral, albeit somewhat slowly, and have their eccentricities damped; retrograde binaries inspiral ∼2–3 times faster than their prograde counterparts, and those with near-equal masses are driven quickly toward near-unity eccentricities. However, the primaries in retrograde binaries with mass ratios of m 2 /m 1 ≲ 0.4 experience significantly weaker headwinds and retain substantial accretion disks that help damp binary eccentricities, slowing binary inspirals. Additionally, we find that while accretion drives prograde binaries toward equal masses thanks to the exchange of material between the primary and secondary accretion disks, retrograde binaries are driven slowly toward more extreme mass ratios. Prograde binaries, and generally those with low mass ratios, likely accrete for multiple e-folding timescales before merger. On the other hand, high-mass-ratio retrograde binaries may merge before accreting substantially, potentially approaching merger with detectable eccentricity. Future ground-based GW observatories, with their broader frequency coverage, should be particularly useful for studying these populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Skeletal Kinetics Reduction for Astrophysical Reaction Networks

A novel methodology is developed to extract accurate skeletal reaction models for nuclear combustion. Local sensitivities of isotope mass fractions with respect to reaction rates are modeled based on the forced optimally time-dependent (f-OTD) scheme. These sensitivities are then analyzed temporally to generate skeletal models. The methodology is demonstrated by conducting skeletal reduction of constant density and temperature burning of carbon and oxygen relevant to Type Ia supernovae (SNe Ia). The 495-isotopes Torch model is chosen as the detailed reaction network. A map of maximum production of 56 Ni in SNe Ia is produced for different temperatures, densities, and proton-to-neutron ratios. The f-OTD simulations and the sensitivity analyses are then performed with initial conditions from this map. A series of skeletal models are derived and their performances are assessed by comparison against currently existing skeletal models. Previous models have been constructed intuitively by assuming the dominance of α-chain reactions. The comparison of the newly generated skeletal models against previous models is based on the predicted energy release and 44 Ti and 56 Ni abundances by each model. The consequences of ye ≠ 0.5 in the initial composition are also explored where ye is the electron fraction. The simulated results show that 56 Ni production decreases by decreasing ye as expected, and that the 43 Sc is a key isotope in proton and neutron channels toward 56 Ni production. It is shown that an f-OTD skeletal model with 150 isotopes can accurately predict the 56Ni abundance in SNe Ia for ye ≲ 0.5 initial conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

LES simulations of a vacuum membrane distillation channel with geometric alterations

3D LES simulations were carried out to study the performance of a vacuum membrane distillation module. A wiggly wall profile with/without embedded stiffeners was considered to alleviate axial and radial temperature polarization, the cause of performance decrease in membrane distillation. Results of the flow field show the wiggles create unsteady vortex shedding inducing intense mixing in the channel. Vortex shedding intensity increases as the Reynolds number increases or stiffeners are added. 3D results show a 56% improvement in flux when moving from a flat sheet membrane to a wiggly membrane with stiffeners at a constant Reynolds number, corresponding to an improvement from 11.7 to 41.7 in the Nusselt number, showing that the alterations improved the flux performance by enhancing the heat transfer along the membrane surface and therefore alleviating temperature polarization, a critical bottleneck in membrane distillation systems. Further, a merit criterion was defined based on the Nusselt number and friction factor, and a 40% increase in merit was shown switching from a flat to a wiggly channel, while a 97% merit increase was seen going from flat to wiggly with stiffeners. A 42% enhancement in the flux was also seen moving from a straight channel to a wiggly channel at a higher Reynolds number which highlights the importance of strategically choosing the mass flow rate, as well as inducing flow separation and vortex shedding in the channel to promote mixing and dissipate the thermal boundary layer. The variation in results between the wiggly module with stiffeners and the wiggly module at high Reynolds numbers suggests enhancing mixing structures can be more impactful on flux for this geometry than increasing the flow rate to a turbulent/transitional regime. However, both are preferable for peak system flux performance. Furthermore, a 2D approximation was used to perform simulations on more extended channels to examine the length degradation. The modules with wiggly channels performed at the same flux level with a doubling of the length. On the other hand, the flat sheet modules experienced length degradation by temperature polarization and dropped in flux yield by around 13% of the short-channel value. This work illustrates that modeling the system and understanding how the performance decreases as the membrane surface area increases are critical for a larger module (scaling up from a lab to a prototype module) to maintain high flux performance.

42 ENGINEERING↗