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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Effect of soot concentration on radiative transport in a 2 m JP-8 pool fire

Hubbard et al. (2024) investigated conjugate heat transfer in a 7.9 m JP-8 pool fire, utilizing both heavily sooting and non-sooting fuel models. Their findings indicated that all models produced pool radiative heat fluxes within the measurement uncertainty for large-scale outdoor experiments. This study aims to further investigate the influence of soot concentration on radiative transport. To this end, Large Eddy Simulations (LES) of a 2 m diameter JP-8 pool fire were conducted, employing four turbulent combustion chemistry models: the Eddy Dissipation Concept (EDC) and three variants of flamelet model. Additionally, three variations of the one-equation subgrid scale turbulence kinetic energy model, and multiple mesh resolutions were utilized. The primary validation metrics were pool radiative heat flux and plume radiative fraction, with simulation data compared to experimental results published by Blanchat et al. (2010). The EDC model produced high soot concentrations near the pool surface, resulting in a significant shielding effect. In contrast, the flamelet combustion model has different kinetic limiters for soot production, leading to soot formation higher in the flame, where it can be more readily oxidized. Flamelet models incorporating both acetylene and benzene contributions to soot growth demonstrated better agreement with experimental data. To assess the sensitivity of pool radiative heat flux to soot mass concentration, we used a one-dimensional approximation over a wide range of soot concentrations and compared it to three-dimensional solutions obtained using Discrete Ordinates. Furthermore, this analysis illustrates the impacts of soot shielding and Turbulence Radiation Interactions (TRI), with TRI emission enhancement factors predicted to be in the range of 3–5 near the edges of the plume.

Computational fluid dynamics↗
DOE OSTI2024

Coupled model for liquid lithium plasma facing components

Numerical analysis provides the design choice and operating window of liquid metal Plasma Facing Components (PFC) concepts. Coupled analysis of boundary plasma together with the surrounding boundary structures is required. Here, to achieve this goal, PPPL is developing a comprehensive multi-physics model for modeling of PFCs in fusion devices. The model includes the fluid-kinetic code SOLPS-ITER and the flow and heat transfer code CFX from ANSYS. SOLPS-ITER was augmented with a liquid metal boundary condition algorithm, allowing direct two-way coupling of the plasma analysis with the two-dimensional analytical slab flow model which includes heat convection in the liquid metal PFC. The target heat flux resulting from this coupled analysis is used as a boundary condition for detailed 3D Computational Fluid Dynamics (CFD) Magneto Hydro Dynamics (MHD) and heat transfer analysis. A new formulation of MHD equations is introduced in the numerical procedure ensuring current conservation of the discretized equations. Results of the 3D analysis are used for final validation of the coupled model. A PFC design where a porous wall is used to stabilize the liquid metal surface, while MHD drive is used to push the liquid metal flow inside the PFC, will be investigated in the regimes where vapor shielding is created for enhanced volumetric plasma heat dissipation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Modeling CO 2 flow through faulted/fractured reservoirs using tEDFM in corner-point grids

The interest in underground CO 2 storage has increased significantly over the last decade because of the rising concern about global warming due to the growing levels of greenhouse gases in the atmosphere. Considering that CO 2 accounts for 80% of these greenhouse gases, carbon capture, utilization, and storage (CCUS) is regarded as one of the most direct approaches to achieving the net zero carbon target. Although CO 2 storage in deep saline aquifers and depleted gas reservoirs has been studied extensively, most studies use commercial simulators that model faults/fractures by simply modifying the transmissibility in the direction perpendicular to the fault surfaces. Here, this work shows that this simplistic approach ignores the accelerated flow in the directions parallel to the fault plane, leading to significantly higher leakage along the fault surface. To accurately model the flow of CO 2 in faulted reservoirs, we present the first transient embedded discrete fracture model for corner-point grids (tEDFM-CPG). By comparing the results of the tEDFM-CPG to high-resolution reference solutions, we show that this approach is accurate and efficient at predicting CO 2 flow in faulted/fractured reservoirs. Finally, this work presents the use of mixed reality (MR) to efficiently observe CO 2 gas migration in the interior of these corner-point grid systems.

25 ENERGY STORAGE↗
DOE OSTI2024

Reactive transport modeling of the Aquifer Thermal Energy Storage (ATES) system at Stockton University, New Jersey during seasonal operations

Hydrogeochemical processes associated with Aquifer Thermal Energy Storage (ATES) operations can often impact the system performance owing to mineral precipitation either at the wellbore or in the aquifer owing to changes in temperature and fluid disequilibria. Although failure of ATES systems due to mineral precipitation ("fouling") is common, predictive reactive-transport models have rarely been applied to plan their design and operation. Here, the objective of this study is to develop a reactive-transport model by coupling thermal, hydrological, and chemical (THC) processes to evaluate effects of introduced atmospheric oxygen on water chemistry, mineral precipitation/dissolution, porosity, and permeability changes associated with an ATES system at Stockton University (New Jersey, USA). The THC model builds on a Thermal-Hydrological-Mechanical (THM) model of the site that evaluated system failure owing to possible fracturing in the caprock or around the wellbore. The causes of the system failure are not known – potential causes include hydraulic fracturing owing to elevated pump pressures that took place, a flow pathway created by one of the boreholes, or a pre-existing natural hydrologic connection between the upper unconfined aquifer and the ATES aquifer, any of which could have led to oxygenated water entering the reservoir and causing the observed Fe-oxide fouling on well screens. The THC model is used to evaluate some of the hypotheses and observations regarding system failure owing to geochemical processes. The reactive-transport code TOUGHREACT V4 was used to model the THC processes during seasonal heating and cooling operations at the Stockton ATES site over 6 years of operation. In the THC simulations, the primary effects on geochemistry were observed when the injection water is saturated with atmospheric oxygen. Simulations show greater precipitation of goethite near the cold wells as compared to the warm wells. Although volume fractions of Fe-hydroxides were relatively small, the model was aimed at processes in the aquifer at the scale of meters and larger rather than at the scale of mm or cm (i.e., a well screen). Kaolinite is the dominant precipitating phase, also around the cold wells. Illite dissolves near the cold wells and precipitates near the warm wells. There is a net decrease in the porosity near the cold wells and increase near the warm wells, although a slight amount of thermal contraction near the cold wells and expansion near the warm wells is responsible for a significant proportion of the porosity change. Owing to the coarse discretization of the numerical grid near the wells (compared to the screen thickness) the magnitude of permeability changes at the wellbore are likely underestimated. The reactive transport model in this study can be used for characterization of aquifers, optimizing the operational parameters (temperature, pressure, pH etc.), and planning of mitigation strategies for ATES systems.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

3D seismic imaging of a fracture damage zone controlling reservoir compartmentalization at the Raft River EGS using multi-azimuth walkaway VSP

Accurate imaging of steeply dipping fracture zones in crystalline enhanced geothermal systems (EGS) is critical for constraining permeability architecture and guiding stimulation design. However, such structures remain poorly resolved by conventional surface seismic methods. We present a fully three-dimensional (3D) elastic-waveform inversion-migration workflow applied to multi-azimuth walkaway vertical seismic profiling (VSP) data acquired in a deviated borehole at the Raft River EGS. The workflow integrates first-arrival traveltime tomography, multi-scale elastic waveform inversion (EWI), and elastic least-squares reverse-time migration (ELSRTM) to recover high-resolution compressional-and shear-wave velocity models and to image structural discontinuities in the crystalline basement. The results reveal a laterally continuous low-velocity anomaly, with shear-wave velocity reductions of 25-30%, consistent with fractureinduced mechanical weakening. Two steeply dipping discontinuities bound a 50-80 m wide fracture damage zone. Independent constraints from microseismic clustering and geochemical compartmentalization corroborate the geometry and structural significance of this feature. Synthetic modeling further confirms that structures of this scale are resolvable (~30 m). These findings indicate that the Narrows structure is a distributed fracture damage zone rather than a discrete fault plane. By resolving fracture-zone geometry at the tens-of-meters scale using a single borehole, this workflow provides a practical and transferable approach for improving structural characterization, reducing uncertainty in permeability architecture, and supporting reservoir modeling and stimulation design in fractured crystalline EGS reservoirs.

58 GEOSCIENCES↗
DOE OSTI2025

Siegert-pseudostate formulation with B-splines

Siegert states (SSs) serve as a useful basis for studying quantum scattering from finite-range potentials. Since they form a discrete instead of continuous set of eigen-solutions, SSs are convenient for performing electronic structure calculations in atoms, molecules, and plasmas. Numerical instabilities may arise, however, in the computation of SSs if the potential vanishes for some extended region, a situation commonly occurring in plasma calculations. Here, in this paper, we identify the cause of these instabilities as the use of non-localized radial basis functions. We thus advocate the use of localized radial basis functions, in particular B-splines, for more robust computations of SSs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Process parameter translation strategies for variable directed energy deposition spot size using 316L, copper, and Inconel 625

Directed energy deposition (DED) is a form of additive manufacturing available across a variety of laser spot diameter values, often referred to as spot sizes. However, there is no method to easily transfer process parameters across discrete spot sizes, leading to DED process parameters that are equipment specific and not widely applicable. In this study, a strategy is proposed and investigated for five spot sizes that keep the areal energy density constant while varying power, feed rate, and powder flow during the deposition of 316L stainless steel. An assessment of trends in hardness and microstructure is possible due to the novel production of components of a single material across several spot sizes using a single nozzle on a single DED system. The proposed strategy was used to nullify the hardness drop during functional grading of Inconel 625 and pure copper, enabling fabrication of multi-material sample that does not compromise desirable properties. This application shows the value in establishing more efficient process parameter development and understanding spot size influences on geometric and material property flexibility, to enable a more diverse powder-based DED design space and to increase the industry adoption of DED systems.

316L↗
DOE OSTI2025

Hydrogen bonding to the formate ligand: Structural characterization of 2,2′:6′,2″-terpyridine zinc formate·H 2 O

Here, two polymorphs of the 2,2’:6’,2”-terpyridine zinc formate compound (terpy)Zn(O 2 CH) 2 •H 2 O have been structurally characterized by X-ray diffraction. In each case, the formate ligands coordinate via a K 1 -monodentate coordination mode and participate in hydrogen bonding interactions with water molecules. Despite this similarity, however, the polymorphs exhibit different hydrogen bonding motifs. Specifically, while one polymorph forms chains in which water molecules link adjacent (terpy)Zn(O 2 CH) 2 molecules, the other polymorph consists of discrete tetranuclear [(terpy)Zn(O 2 CH) 2 •H 2 O] 4 moieties.

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

Solid state 59 Co NMR study of a Np(VII) compound

Np(VII) compounds with [Co(NH 3 ) 6 ] 3+ cations were synthesized and structurally examined using powder X-ray diffraction. Multiple phases were observed, consisting of octahedral [Co(NH 3 ) 6 ] 3+ cations, discrete tetragonal bipyramidal [NpO 4 (OH) 2 ] 3− anions, and waters of hydration. Electric field gradient tensors at Co sites were measured by solid state 59 Co nuclear magnetic resonance (NMR) spectroscopy and compared with theoretical calculations. The relative contributions of the chemical shift and electric field tensors to the NMR lineshape were determined by recording spectra at field strengths of 7.04 and 11.74 Tesla. Further, the evolution of structure and morphology as a function of sample age and the effects on NMR spectral parameters has also been investigated. These results demonstrate the use of NMR at multiple fields to expand understanding of the stability and electronic structure of high valent neptunium compounds.

heptavalent neptunium↗
DOE OSTI2026

Multi-arrival infrasound from meteoroids: Fragmentation signatures versus propagation effects in a fine-scale layered atmosphere

Infrasonic signatures of meteoroid fragmentation are frequently ambiguous: do multiple arrivals signify a complex breakup or merely the distorting effects of a layered atmosphere? Resolving this ambiguity is critical for accurate energy estimates and source reconstruction. In this study, we address this challenge by analyzing a unique regional dataset of well-constrained meteoroid events observed by the Southern Ontario Meteor Network and the co-located Elginfield Infrasound Array. We employ pseudo-differential parabolic equation (PPE) simulations to quantify how fine-scale gravity-wave structures in the stratosphere and lower thermosphere modify acoustic waveforms at ranges <300 km. Our modeling reveals that while fine-scale layering can stretch signals and generate diffuse oscillatory tails, it does not produce discrete, high-amplitude pulse splitting at ranges below ∼140 km. By applying these results to the rare multi-arrival event 20060305, we demonstrate that its distinct double arrival at 100 km range is inconsistent with atmospheric multipathing and provides definitive evidence of separate fragmentation episodes. These findings establish new diagnostic criteria for separating source physics from propagation artifacts, improving the reliability of infrasound as a monitoring tool for natural bolides, space debris re-entries, and catastrophic launch failures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

CFD unified approach under Eulerian–Lagrangian framework for methanol and gasoline direct injection sprays in evaporative and flash boiling conditions

Innovative synthetic fuels for advanced propulsion systems, such as methanol and ammonia, and synthetic blended fuels (E00, E10, and E30), known for their high volatility, are often injected directly into combustion chambers. It follows that Eulerian–Lagrangian spray models need to accurately capture the spray collapse as a consequence of flash boiling onset and be capable of proficiently handling the preferential evaporation of multi-component fuels in evaporative scenarios. So, we performed the assessment of an Eulerian–Lagrangian CFD code for simulating methanol and E00 gasoline blend sprays in both early and late injection conditions involving flash boiling conditions and preferential evaporation. The adoption of an effervescent breakup model and of a non-equilibrium phase transition model for the discrete phase allows the adoption of a setup that is almost completely free from specific constant tuning, especially for what concerns the breakup model. We validated the simulations using experimental PLV maps of methanol and E00 sprays issued from the ECN Spray M injector. The results highlight a significantly different morphology of the methanol spray compared to the E00 one under late injection conditions. Under stratified combustion, low-volatile fuels are likely to be ignited first, and the flame propagates toward the high-volatile fuels. In conclusion, the spray collapse was also correctly reproduced, inducing the presence of a low-pressure zone and modifying the spray morphology.

E00↗
DOE OSTI2026

Approximation of refrigerant thermophysical properties using neural networks to speed up transient thermofluid simulations

Accurate and efficient evaluations of refrigerant thermophysical properties and their partial derivatives are essential for transient simulations of thermofluid systems, where several computations need to be executed at each integration time step. Since the utilization of an Equation of State for retrieving properties based on a pair of independent inputs typically involves numerical iterations in solution procedures, when the input variables differ from the refrigerant state variables employed in dynamic models, a variety of approaches including lookup table interpolation and curve fitting have been developed to explicitly approximate these properties based on the state variables, and consequently eliminate internal iterations. This paper presents an alternative method that exploits derivative-informed neural networks to model refrigerant properties explicitly from inputs of pressure and enthalpy, while ensuring consistent partial derivatives generated by differentiating the neural networks. Computational speed and accuracy of the proposed approach are demonstrated via transient simulations of a discretized heat exchanger model in Modelica, and comparisons against other property evaluation routines. Simulation results indicate that the proposed approach can realize a significant speedup with negligible discrepancies in predicted transients. The method is implemented in an open-source Modelica library.

Ma, Jiacheng↗
DOE OSTI2025

Modeling supercritical CO2 injection induced rupture of a minor fault embedded in a poroelastic layered reservoir-caprock system

CO2 injection for geologic carbon sequestration involves hydromechanical processes that lead to changes in fluid pressure and stresses that can activate existing faults. This paper presents a new method and workflow of modeling fault activation considering more complex three-dimensional geometry of natural faults using the TOUGH-FLAC multiphase fluid flow and geomechanical simulator. In this method and workflow, FLAC3D mechanical interfaces and TOUGH3 finite volume elements are discretized using computer aided design and gridding software along with a tailored mesh translation routine. The method and workflow are demonstrated with a model of a curved minor fault embedded in a poro-elastic layered reservoir-caprock system. The model is used for a comprehensive sensitivity analysis of fault responses to fault length, injection mass rate, injection schedule, well-fault distance, and well locations versus fault location. Four metrics (CO2 plume, shear state of fault, pressure and stress path at fault monitoring points) are selected to assess CO2 migration, pressure change, and the reactivation of faults. The results reveal that CO2 can bypass around the tip of the minor impermeable fault, building up pressure and poro-elastic stress on both sides that tends to impede fault rupture. Our study shows the benefit of carefully designing the injection to achieve the targeted final storage volume, starting at a relatively low rate for considerable time, and then ramping up the injection rate to the full rate of injection. The initial low injection has two distinct benefits: (1) it allows for the formation of an extensive CO2 plume with a much higher mobility through a low viscosity that will result in a lower pressure for a given injection rate, and (2) it allows for gradual build-up of horizontal poro-elastic stress within the reservoir that will tend to impede activation of steeply dipping faults. The injection scenario starting at a low injection rate, denoted here as conservative injection, can significantly reduce the risk of fault activation as high fluid mobility and reservoir strengthening poro-elastic stress has been established long before reaching the peak injection rates. Moreover, simultaneous injection in two injection wells on both sides of fault can provide further reservoir strengthening through poro-elastic stress buildup acting on a fault under normal faulting stress regime. The findings presented in the paper can provide practical and effective guidance on long-term, safe, and reliable geological CO2 storage.

Cao, Meng↗
DOE OSTI2025

Grain size effects on slip band development

Crystallographic slip localizations, known as slip bands, concentrate stress in polycrystals, often leading to the nucleation of damage. Slip band development has been experimentally shown to be sensitive to grain size, tending to develop more frequently and with a greater intensity in large grains. In this work, we investigate the influence of grain size on the propensity for crystallographic slip band development. To this end, we employ the slip band-fast Fourier transform method (SB-FFT). SB-FFT is a 3D, full-field crystal plasticity model that permits the incremental development of discrete crystallographic slip bands according to microstructure and material properties. We present a model Inconel 718 tricrystal to isolate the effect of grain size. Our findings show that slip bands in large grains develop at lower applied strain levels and at a faster rate than slip bands in small grains. The grain size effect is due to a backstress produced by the interaction of the slip band and its neighboring grain. The backstress is most intense at small grain sizes, impeding slip activity within a developing slip band and immediately surrounding the slip band.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probing thermodynamics of radiogenic helium and defects in $δ$-plutonium alloys and interactions with adsorbed environmental gases

Differential scanning calorimetry coupled with simultaneous evolved gas analysis (DSC-EGA) on aged δ-Pu samples shows that most radiogenic helium remains trapped within the Pu matrix at temperatures very close to, or slightly above, the melting temperature. Our results indicate that helium release from 50-year-old δ-Pu occurs as a burst just below the melting temperature (>0.994 T m ), with subsequent pressure oscillations as temperature increases. Subordinate quantities of H 2 were also released along with helium. Here, the helium emission tails off and ceases above ~720 – 750°C. In a δ-Pu alloy aged 6 years, the initial helium burst occurs slightly above melting (~1.015 – 1.042 T m ), with a discrete, larger helium spike occurring between 670 and 686°C. The proximity of helium release to the liquidus transition presented challenges in the deconvolution of overlapping process enthalpies, the liquidus endotherm, and the exotherm resulting from bubble collapse, annealing and gas expulsion. Helium’s strong affinity for vacancy binding in a 2He-vac configuration is predicted by Density Functional Theory (DFT) modeling. The measured stored energy associated with the He release events in a 50-year-old δ alloy is on the order of ~ 10–11 J/g, which is significantly higher than stored energies measured in the sub-solidus regimes (~2 J/g) that are related to the solid-state annealing of processing- and radiation-induced defects. This implies that aged δ Pu alloys have a remarkable resilience to accommodate the lattice strain produced by the internal pressure of the helium bubbles and provides further insight into the thermodynamic behavior of aged δ Pu.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Finite-element boundary-integral simulation of thin wires and inhomogeneous penetrable bodies in subsurface multilayered anisotropic media

With the prevailing presence of drilling wells near the subsurface in mature oil and gas fields, the application of electromagnetic methods can be particularly challenging where the electromagnetic field is affected by the steel casing. In the past decades, borehole-to-surface and crosswell electromagnetic methods have been utilized for monitoring of reservoir and underground CO 2 storage. This paper presents a unified finite-element boundary-integral (FEBI) method capable of simultaneously modeling the complex electromagnetic interactions between thin metallic wires (representing steel casings) with 3D trajectory and arbitrary 3D inhomogeneous penetrable bodies (such as CO 2 plumes or hydrocarbon reservoirs) within anisotropic multilayered subsurface environments. Unlike existing approaches that treat these components separately or require dense discretization, or are limited to vertical wells, our unified formulation preserves flexible electromagnetic coupling while delivering improved computational efficiency. Assuming the background formation is multilayered anisotropic media, the surface integral equation method is applied to model the thin wires and boundaries of the inhomogeneous bodies. Meanwhile, the finite element method is applied to model the volume of inhomogeneous bodies. Here, the performance of the proposed FEBI method is assessed through comparison with reference numerical results and its practical significance is demonstrated through CO 2 plume monitoring scenarios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Establishing a silica gel zone in well annulus and evaluating its performance in blocking vertical water flow

Wells are often constructed for monitoring purposes with relatively long screen lengths (e.g., >10 m). Vertical water flows can occur within the artificial or natural filterpack annulus that surrounds the screened interval, bypassing packer assemblies installed inside the wellbore. Attempts to isolate discrete vertical zones during groundwater sampling are unsuccessful when annular flow occurs and lead to remedy decisions based on biased or incorrect interpretations. Blocking vertical annular water flow and contaminant transport will help obtain more accurate concentrations of contaminants from sampling in targeted depth intervals. The application of silica gels formed from the injected colloidal silica CS suspensions is a novel approach to minimize or prevent movement of vertical movement of groundwater in the surrounding filterpack annulus. In this work, we tested the feasibility of injecting CS suspensions to target locations and developed a modified CS formulation that is injectable and prevents gravity sinking. We studied the distribution and penetration of silica gel at laboratory scale in mock well annulus with surrounding formations. We evaluated the performance of the silica gel in blocking vertical water flow in the annulus and in minimizing chemical transport through the gel zone. CS suspension formulations have been defined that are ready for injection, stay in target locations, and form gel within desired time frames. Injection of CS suspensions achieved uniform distribution in a well annulus filter pack, fully occupied the annulus pore space, and penetrated the formation surrounding the filter packer with a sufficient distance to create a hydraulic annular seal when the injection was applied at a sufficient rate. The depth of penetration into the formation was dependent on the permeability contrast between the filter pack and the surrounding formation. Silica gel that formed in the annulus blocked vertical water flow and stopped the chemical transport through the gel zone. In conclusion, this research reveals that using CS suspension injection and sequential gelation (CS-GEL) is a promising technology for blocking vertical water flow and chemical transport through the filter pack in targeted zones within the annulus of long-screened well systems.

Colloidal silica suspension↗
DOE OSTI2024

Multilevel well modeling in aggregation-based nonlinear multigrid for multiphase flow in porous media

A full approximation scheme (FAS) nonlinear multigrid solver for two-phase flow and transport problems driven by wells with multiple perforations is developed here. It is an extension to our previous work on FAS solvers for diffusion and transport problems. The solver is applicable to discrete problems defined on unstructured grids as the coarsening algorithm is aggregation-based and algebraic. To construct coarse basis that can better capture the radial flow near wells, coarse grids in which perforated well cells are not near the coarse-element interface are desired. This is achieved by an aggregation algorithm proposed in this paper that makes use of the location of well cells in the cell-connectivity graph. Numerical examples in which the FAS solver is compared against Newton's method on benchmark problems are given. In particular, for a refined version of the SAIGUP model, the FAS solver is at least 35% faster than Newton's method for time steps with a CFL number greater than 10.

58 GEOSCIENCES↗