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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Enabling microbial electrolysis cell scale-up via electrochemistry-, hydrodynamic-, and microbial ecology-informed framework

Microbial electrolysis cells (MECs) can produce green hydrogen while removing organic contaminants from liquid waste streams by leveraging the metabolic activity of electroactive microorganisms. Despite their potential in a sustainable, circular economy, large-scale MECs that can treat relevant volumes of wastewater have failed to deliver performance proportional to their lab-scale counterparts. The reason behind this lower performance at scale remains unclear. Here, in this study, we developed a combined electrochemistry-, hydrodynamic-, and microbial ecology-informed framework to analyze and optimize MEC performance during scale-up, enabling accurate quantification of major limitations and the identification of strategies to overcome them, ultimately facilitating equivalent performance at scale. Applying this framework to the scale-up of a zero-gap MEC from 9 cm 2 electrode area to 100 cm 2 electrode area, resulted in similar maximum current densities in a 100 cm 2 MEC (21.7 ± 1.1 A/m 2 ) compared to a 9 cm 2 system (25.1 ± 2.7 A/m 2 ), as well as equivalent hydrogen production rates of 69.3 L/L-d (100 cm 2 ) and 67.7 ± 2.4 L/L-d (9 cm 2 ). COMSOL flow dynamics simulations were used to scale up the reactor configuration without negatively affecting electrolyte velocity and distribution in the cell, minimizing the increase in internal resistances during scale-up (11.7 ± 0.5 mΩm 2 at 9 cm 2 ; 19.7 ± 1.3 mΩm 2 at 100 cm 2 ). Microbial community structures were assessed at both scales using high-throughput sequencing, highlighting the differences of populations across electrode dimensions and operational parameters. The framework presented here accelerates the development of effective strategies toward the scale-up of MECs by furthering the understanding of how electrochemical, hydrodynamic, and microbial ecology parameters change as the reactor dimension is increased. Ultimately, this approach contributes to advancing electrochemical biotechnology toward practical deployment in energy-efficient wastewater treatment systems.

Flow path↗
DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part II: linesweep ALE rezoning for nonconformal block-structured AMR meshes

The simulation of flows presenting contact discontinuities, vorticity, and large variations in spatial scales can be performed in a framework coupling Arbitrary Lagrangian Eulerian (ALE) algorithms and Adaptive Mesh Refinement (AMR). This coupling requires adaptation of ALE rezoning techniques to meshes containing nonconformal nodes arising from both the AMR topology and the junction of mesh blocks. Here, in this paper, we present an ALE rezoning strategy that is compatible with such meshes, and that can also act as a disentangling algorithm. Emphasis is put on an algorithm that respects intrinsic Lagrangian mesh properties in order to preserve accuracy around discontinuities. To that end, we adapt the weighted linesweep algorithm to nonconformal block-structured AMR meshes. Then, we present control parameters introduced in the method for it to be applicable in practical situations. Notably, the method is coupled to a specific metric optimization in order to palliate some shortcomings of the linesweep method. Finally, numerical test cases are presented that feature the capabilities of the ALE-AMR algorithm for flows that present discontinuities, vorticity, and a variety of scales. Notably, we show that our ALE-AMR algorithm gives results at least similar to Euler-AMR, but provides better accuracy in cases where discontinuities are involved, thanks to a method that respects the Lagrangian features of the mesh. Additionally, it enables Euler-AMR-like computations on domains with temporally varying domain boundaries.

Adaptive mesh refinement↗
DOE OSTI2024

Mechanistic definition and prediction of the mass exchange coefficient between rivers and hyporheic zones: The $α$ of two $Ω$s

Solute transport in interconnected rivers and hyporheic zones is typically modeled through dual-domain models where first-order solute mass transfer between the two domains, Ω R and Ω HZ , is represented by a coefficient α. The transient storage model (TSM) is an example of such an approach. In practice, α is determined by fitting the tails of solute tracer breakthrough curves using a TSM. This approach has led to ambiguity regarding α’s physical meaning and transferability. Here, in this work, we investigated the physical basis for α and tested it with virtual experiments through the fully coupled multiphysics model hyporheicFoam for the Ω R – Ω HZ system. hyporheicFoam explicitly simulated coupled flow and solute transport over a kilometer with centimeter-scale resolution. Model results were analyzed to calculate α following its theoretical definition directly. Using the determined α within a TSM enables accurate reproduction of solute transport, underscoring α’s physical relevance and precision.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Foundation Models for the Electric Power Grid

Foundation models (FMs) currently dominate news headlines. They employ advanced deep learning architectures to extract structural information autonomously from vast datasets through self-supervision. The resulting rich representations of complex systems and dynamics can be applied to many downstream applications. Therefore, advances in FMs can find uses in electric power grids, challenged by the energy transition and climate change. This paper calls for the development of FMs for electric grids. We highlight their strengths and weaknesses amidst the challenges of a changing grid. It is argued that FMs learning from diverse grid data and topologies, which we call grid foundation models (GridFMs), could unlock transformative capabilities, pioneering a new approach to leveraging AI to redefine how we manage complexity and uncertainty in the electric grid. Finally, we discuss a practical implementation pathway and road map of a GridFM-v0, a first GridFM for power flow applications based on graph neural networks, and explore how various downstream use cases will benefit from this model and future GridFMs.

AI-based power flow simulation↗
DOE OSTI2025

Nonlinear Alfvén instability simulation and EP transport for ITER reversed shear (steady-state) and monotonic q-profile regimes *

The nonlinear evolution and dynamics of energetic particle (EP) driven instabilities in both steady-state (reversed shear q-profile) and monotonic q-profile regimes of ITER are examined using the global gyro-Landau closure model FAR3d. Both neutral beam and alpha components are included, leading to synergistic effects between the two populations. In order to maintain computational feasibility, the present nonlinear simulation includes all toroidal mode numbers ranging from n = 0 to 15. It cannot be excluded that n’s above this range could introduce larger linear growth rates; however, as indicated from the results, the n = 0 to 15 range is sufficient to provide a strong linear drive and significant nonlinear transport effects. While the toroidal mode numbers n = 6,13 dominate the linear instability growth phase, nonlinear energy transfers in the saturated phase reverse this trend, leading to the dominance of lower n’s in the saturated phase of the simulation. Zonal flow structure generation and EP density flattening are further consequences of the nonlinear phase. The density profile flattening is caused by collectively driven EP radial transport fluxes, which have non-local characteristics. Instantaneous alpha particle transport fluxes are significant (Γ α ~ 2 x 10 20 m –2 s –1 ) for the reversed shear regime and lower (Γ α ~ 1.1 x 10 20 m –2 s –1 ) for the monotonic q-profile case.

AE↗
DOE OSTI2025

Observation of Nonaxisymmetric Standard Magnetorotational Instability Induced by a Free-Shear Layer

The standard magnetorotational instability (SMRI) with a magnetic field component parallel to the rotation axis is widely believed to be responsible for the fast accretion in astronomical disks. In conventional base flows with a Keplerian profile or an ideal Couette profile, most studies focus on axisymmetric SMRI, since excitation of nonaxisymmetric SMRI in such flows requires a magnetic Reynolds number (Rm) more than an order of magnitude larger. Here, we report that, in a magnetized Taylor-Couette flow, nonaxisymmetric SMRI with an azimuthal mode number m = 1 can be triggered by a free-shear layer in the base flow at Rm ≳1, the same threshold as for axisymmetric SMRI. Global linear analysis reveals that the free-shear layer reduces the required Rm, possibly by introducing an extremum in the vorticity of the base flow. Nonlinear simulations validate the results from linear analysis and confirm that a novel instability recently discovered experimentally [Wang et al., Nat. Commun. 13, 4679 (2022)] is the nonaxisymmetric m =1 SMRI. Further, our finding has astronomical implications as free-shear layers are ubiquitous in celestial systems, such as the disk-star boundary layer, the solar tachocline, and the edge of planet-opened gaps in protoplanetary disks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Code Generators for Floating-Point Unit Design in Integrated Circuits (OpenFloat) v1.0

This IP provides a comprehensive set of code generators for various floating-point units (FPUs) essential for integrated circuit design and integration, targeting a broad spectrum of applications, including machine learning and scientific computing. The suite includes FP adders, multipliers, subtractors, dividers, reciprocals, exponentials, square roots, trigonometric functions (sine, cosine, arctangent), and more. It supports customizable hardware design parameters, such as precision (16, 32, 64, and 128 bits) and pipeline depths, offering users enhanced flexibility and productivity. The generated code is in an industry-standard hardware description language, ensuring compatibility with standard design flows, including simulation, verification, synthesis, and implementation on both field-programmable gate arrays (FPGAs) and application-specific integrated circuits (ASICs).

Shalf, JohnM. [Lawrence Berkeley National Laborato↗
DOE OSTI2024

GEOS: A performance portable multi-physics simulation framework for subsurface applications

GEOS is a simulation framework focused on solving tightly coupled multi-physics problems with an initial emphasis on subsurface reservoir applications. Currently, GEOS supports capabilities for studying carbon sequestration, geothermal energy, hydrogen storage, and related subsurface applications. The unique aspect of GEOS that differentiates it from existing reservoir simulators is the ability to simulate tightly coupled compositional flow, poromechanics, fault slip, fracture propagation, and thermal effects, etc. Extensive documentation is available on the GEOS documentation pages (GEOS Documentation, 2024). Note that GEOS, as presented here, is a complete rewrite of the previous incarnation of the GEOS referred to in (Settgast et al., 2017).

58 GEOSCIENCES↗
DOE OSTI2026

Colorado Residential Resiliency and Managed Charging

Validate and model impacts of electric vehicle (EV) home charging on service transformers; analyze diverse grid locations and configurations to determine 'risk factors'; finalize/deliver new design tools and typical EV load curves; improve/issue new construction standards for transformers, secondaries, and services. To ensure residential charging equity, smart charge management strategies will be studied and analyzed with the goal of creating affordable demand charges for customers.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Energy to Communities Program Short Introduction: Evaluation of Enhanced Geothermal System for Cornell District Heating [Slides]

Through the U.S. Department of Energy's Energy to Communities (E2C) program, NLR, other national laboratory experts, and select organizations provide Expert Match - free, short-term technical assistance to address near-term energy challenges and questions. Expert Match is for community stakeholders who have decision-making power or influence in their community but need access to additional energy expertise to inform key upcoming decisions. This Expert Match request supported Cornell University (Itaca, NY) community efforts in developing Enhanced Geothermal System (EGS) reservoir performance, by simulating fracture flow to estimate pressure drop, flow distribution, and heat extraction efficiency in fractured rock. Thermal drawdown modeling was used to assess long-term resource sustainability, while system optimization studies refined key parameters such as well configuration and flow rate to improve overall reservoir efficiency.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Recovery of valuable metals from electronic waste using a novel ammonia-based hydrometallurgical process

The growing quantity of waste electrical and electronic equipment (WEEE), also known as electronic waste (E-waste), has been an area of growing public concern. The abundance of valuable metals contained in waste printed circuit boards (WPCBs) has made it a promising secondary resource, especially for Cu and Au. Although the recovery of metals from WPCBs via hydrometallurgical routes has been studied extensively over the past 20 years, most of the research has been limited in the laboratory. In current hydrometallurgical processes, strong acids and expensive oxidizers are often used to ensure a high recovery of metals without considering the sustainability aspects of the environment and economics. To improve upon current hydrometallurgical offerings, the current study seeks to develop an energy-saving, environmentally friendly, economic and sustainable process to efficiently recover the valuable metals from real-world end-of-life WPCBs. The new contributions presented in this study are 1) design and evaluation of a comprehensive hydrometallurgical flowsheet; 2) employment of real end-of-life PCBs as feed materials in an investigation on Cu-NH3 leaching kinetics; 3) further application of kinetic model on a counter flow process simulation; and 4) evaluation of the influences by co-existing metals in Au-S2O3 leaching and recommendation for favorable leaching conditions.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

The Functor system: a new on-the-fly take on Material Properties based on C++ functions

In the context of solving multiphysics problems, the discretization of the partial differential equations (PDE) at hand often takes the spotlight. However, for most engineering users and even application developers, the discretization of the equations has already been performed. Instead, they are tasked with implementing specific closure relations and material properties. MOOSE has long enabled this using the Materials system. This system relied on the pre-computation of all properties before they are used in the PDE or in postprocessing. In this talk we will introduce the Functor system, which was deployed in MOOSE in 2021, then present a few applications of functors in flow modeling simulations by the NEAMS program. Functors first offer great flexibility in their evaluation. Rather than storing various arrays for material properties, they are evaluated on the fly at the location and state, e.g. current or old value, requested. Unlike regular material properties, several operations such as the time derivative, the divergence and the curl can be requested from a functor. Similar to material properties, functors can be made to depend on arbitrary combinations of variables, functions, postprocessors and other properties. However, unlike material properties, any of these can be substituted for a functor material property. Thanks to this, objects no longer need to be duplicated based on the types of their parameters.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Numerical simulation of involute-plate research reactor flow behavior using RANS, LES and DNS

This paper investigates the flow behavior of involute-plate research reactors by performing Reynolds-Averaged Navier Stokes simulation (RANS), Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS) of the channel flow between fuel plates. By modeling turbulence with different numerical approaches, this study provides data with three levels of fidelity. For the RANS simulation, three widely used turbulence models, i.e., k-ε, k-ω, Reynolds Stress Turbulence model (RST) are applied by using the commercial CFD code STAR-CCM +. For LES and DNS, the open-source CFD code, Nek5000, is used given its outstanding scalability on High Performance Computer (HPC) and high-order technique. The results from RANS simulations are compared with that from LES and DNS for benchmarking. Both macroscale parameters and turbulence statistics, such as velocity magnitude, lateral velocity and turbulence kinetic energy, are presented and analyzed. The results from RANS simulation achieve good agreement with LES and DNS on velocity and turbulence kinetic energy prediction. The RST turbulence model predicts the most similar flow pattern of lateral velocity as compared to LES and DNS. The Lambda-2 (λ2) criterion with a reasonable threshold is used to demonstrate the instantaneous vortices distribution in the involute channel from both LES and DNS calculation. The DNS simulation captures more detailed turbulence especially near the corner, which explains the discrepancy between LES and DNS results near the corner. The normalized RMS error are defined and calculated to assess the performance of those turbulence models. The RST model captures the anisotropic feature of turbulence, which enable it to outperform other turbulence models for predicting the flow behavior in an involute channel. Although some discrepancies are found between LES and DNS results in the corner, the overall deviations between LES and DNS are found to be small. In conclusion, given that the computational cost of DNS calculation is an order of magnitude higher, using LES data for benchmarking RANS model is a cost-effective approach.

DNS↗
DOE OSTI2024

Modeling gas migration through clay-based buffer material using coupled multiphase fluid flow and geomechanics with stress-dependent gas permeability

A model for gas migration through clay-based buffer material is developed for modeling gas generation and migration associated with deep geologic nuclear waste disposal. The model is based on a multiphase fluid flow and geomechanics simulator that is adapted to consider enhanced gas flow when gas pressure is high enough to approach the confining stress magnitude. A key feature in the model is a direct coupling between gas permeability and stress, through a non-linear stress-dependent permeability function. The model was first tested and calibrated by modelling two different laboratory gas migration tests on Wyoming (MX-80) bentonite samples. The calibrated model was then applied to model gas migration through a bentonite buffer of a large-scale gas injection test (Lasgit) conducted at the Äspö Hard Rock Laboratory in Sweden. Observed preferential gas migration along interfaces (between compacted blocks and along the canister surface) required explicit representation of such interfaces in the model. The model with the stress-dependent gas permeability accurately captured observed experimental responses in terms of gas breakthrough time, peak gas pressure, and cumulative gas flow rates. The calibrated model was finally applied to simulate migration of hydrogen gas generated within a breached nuclear waste canister over 10,000 years, involving migration of much larger gas volumes. For the considered gas generation rate and host rock properties, the generated gas could migrate through the bentonite buffer and released into the surrounding host rock at a maximum gas pressure somewhat higher than the initial total stress, though a significant amount of hydrogen remained within the buffer. This modelling sets the stage for further detailed analysis of the impact of hydrogen gas generation on the long-term performance of nuclear waste repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

LES of a Mach 2 Expansion Compression Flow

Presentation covers recent LES simulations of which have similar flow conditions to recent TriSonic Wind Tunnel experiments.

Nicholson, Gary Lloyd [Sandia National Laboratorie↗
DOE OSTI2024

Symbolic diagnostics to interpret and analyze neural network models

Embedded machine-learned models (EMLMs) have the promise to improve the predictive accuracy of engineering simulators in environments of national interest. EMLMs often comprise complex input-output maps (e.g., neural networks), which make them unamenable to rigorous analysis and generally difficult to interpret. In the face of decades of theory, this lack of interpretability is a significant barrier to building confidence in these models. This work outlines an approach to interpret EMLMs using sparse polynomial regression for comparison with theoretical understanding. To do so, we build on the concept of Locally Interpretable Model-agnostic Explanations (LIME) using physics-informed clustering, prototype selection, and library construction. While general, we demonstrate our method on tensor-basis neural networks used in Reynolds-Averaged Navier-Stokes simulations of hypersonic fluid flows. Results are presented for a simulated toy model and for direct numerical simulations (DNS) of turbulent flows over a flat plate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Summary Report Of The FY25 Computational Fluid Dynamics Verification And Validation Exercises In The Advanced Reactor Technologies - Gas-cooled Reactor Program

Verification and Validation (V&V) of numerical tools is critical for ensuring reasonable predictions during design, safety analysis, and licensing. Recent work in the Advanced Reactor Technologies - Gas-cooled Reactor (ART-GCR) program has focused on V&V of common Computational Fluid Dynamics (CFD) tools that are used within the Untied States. This report presents an update on these CFD V&V activities. These Generation IV Forum (GIF) Very High Temperature Reactor (VHTR) Computational Methods, Validation, and Benchmarking (CMVB) is an international organization dedicated to the verification and validation of High Temperature Gas-Cooled Reactor (HTGR) simulation tools. Participation in the CMVB provides additional value to the V&V activities, as it allows for access to a wider range of data, and provides valuable benchmarking exercises. Three HTGR phenomena are targeted: Reactor Cavity Cooling System (RCCS) performance, core bypass flow, and lower plenum mixing. Simulations of the University of Wisconsin-Madison (UW-Madison) RCCS facilities are performed with Reynolds Averaged Navier-Stokes (RANS) in StarCCM+. Results are compared for both forced and natural convection conditions, with both exhibiting good agreement with experimental measurements. The Idaho National Laboratory (INL) matched index of refraction (MIR) and Korean Atomic Energy Research Institute (KAERI) bypass flow expeirments are used to validation CFD predictions of bypass flow. Simulations are performed with RANS in StarCCM+ and with Large Eddy Simulation (LES) in NekRS. Finally, preliminary simulations of the Institute of Nuclear and New Energy Technology (INET) lower plenum mixing facilities are presented. Initial work has developed models with LES, RANS, and porous media models. These preliminary models are presented and compared to each other to gauge differences in predictions with each of the three methods.

and Benchmarking (CMVB)↗