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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Coupling Noah-Multiparameterization land-surface Model with Energy Research and Forecasting Model

The Energy Research and Forecasting (ERF) model is a high-performance atmospheric model built on the AMReX adaptive mesh refinement (AMR) framework, enabling efficient simulations on heterogeneous computing platforms that combine multicore processors with hardware accelerators. To support land–atmosphere interactions within ERF’s AMR-based environment, a land-surface model must be capable of operating directly on hierarchically refined meshes. In this work, we present a methodology for coupling the Fortran-based Noah-Multiparameterization (Noah-MP) land-surface model with ERF’s C++ codebase. Rather than rewriting Noah-MP, we construct a Fortran–C interoperability layer using CodeScribe, a tool that leverages large language models (LLMs) to automate the generation of interface code. CodeScribe applies structured prompting techniques to generate bindings that support efficient data exchange and function calls between ERF and Noah-MP. The coupling framework also incorporates AMR-aware data handling strategies, allowing NoahMP to operate seamlessly within ERF’s hierarchical mesh structure. This work provides a structured approach for integrating legacy Fortran models into modern C++-based modeling systems using LLM-assisted code generation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The Role of Outflows, Radiation Pressure, and Magnetic Fields in Massive Star Formation

Stellar feedback in the form of radiation pressure and magnetically driven collimated outflows may limit the maximum mass that a star can achieve and affect the star formation efficiency of massive prestellar cores. Here we present a series of 3D adaptive mesh refinement radiation–magnetohydrodynamic simulations of the collapse of initially turbulent, massive prestellar cores. Our simulations include radiative feedback from both the direct stellar and dust-reprocessed radiation fields, and collimated outflow feedback from the accreting stars. We find that protostellar outflows punch holes in the dusty circumstellar gas along the star’s polar directions, thereby increasing the size of optically thin regions through which radiation can escape. Precession of the outflows as the star’s spin axis changes due to the turbulent accretion flow further broadens the outflow, and causes more material to be entrained. Additionally, the presence of magnetic fields in the entrained material leads to broader entrained outflows that escape the core. We compare the injected and entrained outflow properties and find that the entrained outflow mass is a factor of ∼3 larger than the injected mass and the momentum and energy contained in the entrained material are ∼25% and ∼5% of the injected momentum and energy, respectively. As a result, we find that, when one includes both outflows and radiation pressure, the former are a much more effective and important feedback mechanism, even for massive stars with significant radiative outputs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

R Coronae Borealis Star Evolution: Simulating 3D Merger Events to 1D Stellar Evolution Including Large-scale Nucleosynthesis

R Coronae Borealis (RCB) stars are rare hydrogen-deficient carbon-rich variable supergiants thought to be the result of dynamically unstable white dwarf mergers. In this article, we attempt to model RCB stars through all the relevant timescales by simulating a merger event in Octo-tiger, a 3D adaptive mesh refinement (AMR) hydrodynamics code, and mapping the post-merger object into MESA, a 1D stellar evolution code. We then post-process the nucleosynthesis on a much larger nuclear reaction network to study the enhancement of s-process elements. We present models that match observations or previous studies in most surface abundances, isotopic ratios, early evolution, and lifetimes. We also observe similar mixing behavior to previous modeling attempts that result in the partial He-burning products visible on the surface in observations. However, we do note that our subsolar models lack any enhancement in s-process elements, which we attribute to a lack of hydrogen in the envelope. We also find that the 16 O/ 18 O isotopic ratio is very sensitive to initial hydrogen abundance and increases outside of the acceptable range with a hydrogen mass fraction greater than 10 -4 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Betelgeuse as a Merger of a Massive Star with a Companion

We investigate the merger between a 16M ⊙ star, on its way to becoming a red supergiant (RSG), and a 4M ⊙ main-sequence companion. Our study employs three-dimensional hydrodynamic simulations using the state-of-the-art adaptive mesh refinement code Octo-Tiger. The initially corotating binary undergoes interaction and mass transfer, resulting in the accumulation of mass around the companion and its subsequent loss through the second Lagrangian point (L2). The companion eventually plunges into the envelope of the primary, leading to its spin-up and subsequent merger with the helium core. We examine the internal structural properties of the post-merger star, as well as the merger environment and the outflow driven by the merger. Our findings reveal the ejection of approximately ∼0.6 M ⊙ of material in an asymmetric and somewhat bipolar outflow. We import the post-merger stellar structure into the MESA stellar evolution code to model its long-term nuclear evolution. In certain cases, the post-merger star exhibits persistent rapid equatorial surface rotation as it evolves in the H–R diagram toward the observed location of Betelgeuse. These cases demonstrate surface rotation velocities of a similar magnitude to those observed in Betelgeuse, along with a chemical composition resembling that of Betelgeuse. In other cases, efficient rotationally induced mixing leads to slower surface rotation. This pioneering study aims to model stellar mergers across critical timescales, encompassing dynamical, thermal, and nuclear evolutionary stages.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

thornado+FLASH-X: A Hybrid Discontinuous Galerkin–Implicit-explicit and Finite-volume Framework for Neutrino-radiation Hydrodynamics in Core-collapse Supernovae

We present neutrino-transport algorithms implemented in the toolkit for high-order neutrino-radiation hydrodynamics (thornado) and their coupling to self-gravitating hydrodynamics within the adaptive mesh refinement–based multiphysics simulation framework FLASH-X. thornado, developed primarily for simulations of core-collapse supernovae (CCSNe), employs a spectral, six-species two-moment formulation with algebraic closure and special-relativistic observer corrections accurate to $\mathcal{O}(v/c)$, and uses discontinuous Galerkin (DG) methods for phase-space discretization combined with implicit-explicit time stepping. A key development is a nonlinear neutrino–matter coupling algorithm based on nested fixed-point iteration with Anderson acceleration, enabling fully implicit treatment of collisional processes, including energy-coupling interactions such as neutrino–electron scattering and pair production. Coupling to finite-volume (FV) hydrodynamics is achieved through a hybrid DG-FV representation of the fluid variables and operator-split evolution within FLASH-X. The implementation is verified using basic transport tests with idealized opacities and relaxation and deleptonization problems with tabulated microphysics. Spherically symmetric CCSN simulations demonstrate accuracy and robustness of the coupled scheme, including close agreement with the CCSN simulation code Chimera. An axisymmetric CCSN simulation further demonstrates the viability of DG-based neutrino transport for multidimensional supernova modeling within FLASH-X. thornado’s neutrino-transport solver is GPU-enabled using OpenMP offloading or OpenACC, and all CCSN applications included in this work use the GPU implementation. Together, these results establish a foundation for future enhancements in physics fidelity, numerical algorithms, and computational performance, for increasingly realistic large-scale CCSN simulations.

Endeve, Eirik [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2020

Microwave Cavity Simulation Using Ansys HFSS

The design of microwave cavity detectors for axion dark matter research is often accomplished using advanced full-wave electromagnetic simulation software tools. These tools provide a cost-effective approach to evaluate a wide variety of cavity configurations, frequency tuning mechanisms, and conductive or dielectric materials and coatings. One simulation software package used for this application is Ansys High Frequency Structure Simulator (HFSS), which is based upon the well-established finite element method. HFSS includes numerous features useful for microwave cavity design such as parametric geometry modeling, adaptive meshing algorithm, curvilinear mesh elements, driven modal and eigenmode matrix solvers, and optimization algorithms. This paper describes the use of the HFSS software to simulate microwave cavities for axion haloscope detectors, with an example tutorial for a cylindrical cavity. Excellent agreement between the simulated and analytical results is shown for the resonant frequency, quality factor, and form factor.

Ansys HFSS, Cavity simulation, finite element mode↗
DOE OSTI2022

Novel Solver Algorithms for Nearly Singular Linear Systems Arising in Combustion Modelling

Direct Numerical Simulations of realistic combustion devices are extremely challenging due to the wide separation of scales in the simulation, for example an internal combustion (IC) engine chamber, and the flame thickness of a high-pressure flame. The PeleLMeX solver uses adaptive mesh refinement (AMR) to evolve multi-species reacting flows in the low Mach number limit at the Exascale and relies on an embedded boundary (EB) approach to represent complex geometries. In that framework, the EB geometries often give rise to very small cut-cells along the boundary, which translate into extreme ill-conditioning of the pressure-projection, with eigenvalues that span 15-16 orders of magnitude. In this talk, we focus on the case of a typical IC piston bowl geometry for which we present on a novel approach towards solving these nearly singular linear systems with ILU-based, C-AMG smoothers on massively parallel architectures. In particular, we use scaling and equilibration algorithms to handle the non-normality of the upper triangular factors. This enables us to approximate the highly sequential triangular solve algorithm, embedded in the AMG smoothing-solve phase, with Jacobi iterations. This approximation can be written as a convergent Neumann series whose terms are composed of highly parallel sparse matrix vector multiplications. The result is an algorithm that substantially decreases setup and solve time, compared to state-of-the-art, for these challenging linear systems.

combustion modelling↗
DOE OSTI2022

Computational Study of Variable Fuel-Air Ratio and Hydrogen Doping in a Rotating Detonation Engine

Rotating detonation engines (RDEs) hold great promise as a technology for powering aviation engines. The pressure gain that results from continuously traversing detonation waves enables high theoretical performance compared to deflagration-based combustion. However, the harsh operating conditions inside an RDE restrict the availability of suitable experimental diagnostics to study these systems in detail and the range of spatial and temporal scales render numerical simulations of these systems difficult. In this study, we have combined adaptive mesh refinement and a robust shock-capturing approach to study RDE systems computationally using the compressible, reactive solver PeleC. Multi-species transport along with compressible Navier-Stokes equations are solved in the model along with finite-rate chemistry. Complex geometries are represented using an embedded boundary method with second-order spatial accuracy and the system is evolved in time using a second-order Runge-Kutta method. We present studies of a methane-air RDE system that is doped with varying levels of hydrogen. Our analysis focusses on how fuel mixture and doping levels effect the detonation flame structure and the generation of multiple wave modes.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Pele: An Exascale-Ready Suite of Combustion Codes

High fidelity simulations of realistic combustion devices are extremely demanding computationally because of the requirements to capture complex fuel chemical decomposition, its intricate interactions with turbulent, often multiphase, flows, and the wide separation of space and time scales between the thin flame and the device boundaries. Software required to carry out such computations tends to be extremely complex, particularly when designed to exploit hardware accelerators, and can be difficult to port and maintain. We present Pele, a performance portable suite of tools for the simulation of combustion systems, including codes to evolve reactive multiphase configurations in the low Mach number and compressible flow regimes, along with a set of inter-compatible post processing and in situ analysis tools. The Pele suite of tools is built on top of the AMReX framework for block-structured adaptive mesh refinement, which provides efficient data structures and algorithms that enable the development of a wide variety of efficient mesh and particle based PDE integration schemes. A hierarchical MPI+X parallelism scheme supports CPU-only and accelerated architectures, where X can be OpenMP, CUDA, and HIP based approaches for intra-node computational work distribution. The algorithms and data structures underlying the Pele simulation and analysis tools are highly scalable and performant across a wide variety of high-performance computing platforms, including DOEs newest exascale-class machines, Frontier and Aurora. The simulation and analysis tools are fully documented and freely distributed as open source via GitHub. We present key algorithmic and software challenges, solution strategies, performance and resulting set of capabilities.

AMReX↗
DOE OSTI2022

Simulations of Low Mach Number Reactive Flows Coupled with Electric Fields

Applying electric fields to flames can provide an effective, non-invasive control of the combustion process. In this work, an algorithm recently introduced to handle the interactions between reactive flows and an electric field is extended to handle multiple dimensions and adaptive mesh refinement (AMR), and applied to a series of laminar flames. Experimental data allows to validate the ability of the algorithm to capture the mechanisms driving the flame response to electric fields.

electric fields↗
DOE OSTI2022

Simulations of Low Mach Number Reactive Flows Coupled with Electric Fields: Preprint

Applying electric fields to flames can provide an effective, non-invasive control of the combustion process. In this work, an algorithm recently introduced to handle the interactions between reactive flows and an electric field is extended to handle multiple dimensions and adaptive mesh refinement (AMR), and applied to a series of laminar flames. Experimental data allows to validate the ability of the algorithm to capture the mechanisms driving the flame response to electric fields.

electric field↗
DOE OSTI2022

DNS of Hydrodynamic Instabilities of Laminar H2/O2/N2 Flames at Elevated Pressure

The atypical combustion properties of hydrogen have long provided an interest for hydrogen-enriched combustion, emphasized in recent years by increasingly stringent emission regulations. Significant work has been focused on the small hydrocarbon(C1-C3)/hydrogen blends, but much less is known about the effect of hydrogen on heavier hydrocarbon combustion, of interest for the aviation and automotive industry. In this work, we perform direct numerical simulations (DNS) of spherically expanding laminar n-dodecane/H2 flames in a constant-volume vessel at elevated pressure and a range of hydrogen seeding levels. A low Mach number model is used to represent the gas and flame dynamics allowing for a temporally varying, spatially homogeneous pressure field, while also enabling numerical evolution of the system numerically at time step sizes governed by the advective CFL limit rather than acoustic processes. We use an adaptive mesh refinement (AMR) approach to tackle the large separation of scales associated with high pressure premixed flame surfaces propagating in a laboratory-scale closed domain. We incorporate detailed chemistry and transport models for the reacting flow and focus the analysis on the effects of the pressure rise on the flame propagation characteristics and morphology as the hydrogen content is increased. The presence of fast diffusive H2 and the pressure rise results in dramatic thinning of the flame and the potential onset of hydrodyanmic and theromdiffusive instabilities. We assess the potential role of these instabilities on the ability to accurately measure laminar burning speed experimentally based on the mean flame surface propagation speed.

high pressure↗
DOE OSTI2022

Numerical Study on the Effect of Methane Doping in Hydrogen-Air Rotating Detonation Engines for Various Temperatures and Pressures

Rotating detonation engines (RDEs) have gained attention as a promising technology for future aviation engines. However, the numerical studies of these systems pose severe challenges due to the broad range of spatial and temporal scales. In this study, we use an adaptive mesh refinement based compressible, reactive solver PeleC to resolve the broad range of scales and accurately capture shock and detonation waves using high-resolution numerical schemes. Multi- species transport along with compressible Navier-Stokes equations are solved in the model along with a finite-rate based chemistry model. Embedded boundary method is used to model the complex geometry consisting of discrete fuel nozzles and the combustion chamber. The fuel consisting predominantly of hydrogen is doped with varying levels of methane while air is used as the oxidizer. For a specified total pressure and temperature, the number of stable detonation waves is found to decrease with increasing methane concentration in the fuel mixture. Additionally, no stable detonation solutions are observed for methane composition higher than 20% by volume for the range of operating conditions studied (300-900K, 10 Atm). The increased presence of high temperature zones is also indicative of higher thermal NOx emissions at low methane concentrations. The effect of fuel-air mixture composition and temperature on the detonability, detonation wave structure, mode transitions and their stability are analyzed in this study in addition to their implication on NOx emission.

automatic mesh refinement↗
DOE OSTI2022

(Towards) DNS of a Laboratory Lean CH4/H2 Low-Swirl Flame Impinging on an Inclined Wall

Due to downsizing trends, flame-wall interaction (FWI) is increasingly prominent in gas turbines (GTs). FWI has direct consequences on flame stabilization and pollutant emissions, but it is not well understood in turbulent flows representative of GTs. We present results from a direct numerical simulation (DNS) of a turbulent CH4/H2 model GT low-swirl laboratory-scale flame interacting with an inclined wall. The results from the laboratory flame include simultaneous measurements of velocity using stereo particle imaging velocimetry and OHxCH2O planar laser induced fluorescence. The adaptive-mesh refinement solver PeleLMeX is used, with 24-species, 105-reaction reduced Aramco chemical kinetics mechanism. The premixed fuel-air mixture consists of hydrogen-enriched methane with 70% hydrogen volume fraction and 0.4 equivalence ratio. The inflow is prescribed to match experimental measurements at the burner exit. Karlovitz and turbulent Reynolds numbers are 300 and 400, respectively. The simulation and experimental results show excellent agreement. The flame features a bowl-shape stabilization, with a corrugated, continuous flame front at the leading edge, followed by fragmented reaction zones downstream. A large diffuse cloud of CH2O is formed downstream of the quenching point. The simulation results indicate that the cloud of CH2O is the result of incomplete methane combustion, with CH2O "leaking" from the locally quenched reaction zones.The DNS provides fine-grain resolution of turbulence-flame-wall interaction that cannot be captured with experimental measurements. With access to the entire solution vector at each cell of the computational domain, the local quenching.

flame-wall interactions↗
DOE OSTI2023

Examination of a Methane/Diesel RCCI Engine Using Pele: Preprint

Multi-fuel, advanced injection strategies have become increasingly promising as a strategy to mitigate the emissions generated from internal combustion engines. By carefully controlling the combustion phasing in-cylinder, these new multi-pulse, multi-fuel injection strategies are able to burn in the low-temperature combustion regime where both NOx and soot are not readily produced, reducing the need for extensive exhaust gas recirculation systems. In this study, we examine a reactivity-controlled compression ignition (RCCI) strategy that uses an early pre-filled methane-air mixture with low turbulence background as the low-reactivity fuel and a direct injection of four discrete dodecane jets as a surrogate for the high-reactivity diesel fuel. We use the Pele software suite, a highly optimized, exascale-ready, adaptive mesh refinement codebase to perform high-resolution numerical simulations of a scaled down, single cylinder from the RCCI engine. Here, we resolve the ignition kernels down to micrometer scales and present several statistical quantities evaluating the development of the flow and detailing the onset of ignition and subsequent flame development. Particular attention is paid to the conditions surrounding the onset of the first ignition kernels and discussing what led to the development of those conditions.

CFD↗
DOE OSTI2023

Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation

We present a case study of catalytic propane dehydrogenation with our open-source multiphysics solver, Mesoflow. The solver was developed to simulate reactive flow coupled to heterogeneous catalytic reactions and deactivation in the context of complex, mesoscale geometry. The method leverages cartesian block-structured adaptive mesh refinement to capture realistic catalyst microstructural features acquired directly from X-ray computed tomography data. A kinetic model for propane dehydrogenation and catalyst deactivation was developed based on temporal analysis of products (TAP) reactor experiments. The TAP reactor experiments allow for precise characterization of intrinsic kinetic reaction steps which are implemented into Mesoflow simulations to model the spatial and temporal evolution of reactants, products, and catalyst active sites. The short-term and long-term deactivation behavior is studied by using XCT data collected from fresh and aged catalyst pellets, which exhibit different microstructural features. This study employs time-splitting algorithms to connect disparate reaction and flow timescales, enabling the simulations to achieve realistic deactivation timescales on the order of minutes while the flow time-scales for small particles (100 microns) are several milliseconds. We also introduce a flexible automated python script that writes the necessary files to construct a Mesoflow simulation from user-created chemical mechanisms. We will also introduce a few new features that are added to Mesoflow such as higher order schemes, implicit chemistry integrators and the ability to run on AMD and NVIDIA graphics-processing-units.

AMReX↗
DOE OSTI2024

Influence of Real Gas Effects on Chemical Kinetics in Oxycombustion in Supercritical Carbon Dioxide

Oxycombustion in supercritical carbon dioxide is an integral part of the Allam Cycle, a technology that enables carbon-neutral use of fossil-fuels and carbon-negative use of biofuels. We simulate oxycombustion in a realistic combustor geometry for two sets of fuel conditions: pure methane, and a 40 percent methane/60 percent carbon dioxide blend, both at 343.15 K. The fuel jet mixes with a preheated swirler of 20 percent oxygen and 80 percent carbon dioxide at 1005.35 K, with a 100 percent carbon dioxide coflow at 783.15 K. The entire system operates at a pressure of 300 bar, putting the entire system above the critical temperature and pressure of carbon dioxide. Simulations are performed using PeleC, a compressible block-structured adaptive-mesh refinement (AMR) reacting flow code. Direct comparison of results using thermodynamically self-consistent implementations of the ideal gas equation of state and the Soave-Redlich-Kwong (SRK) equation of state allow quantification of the real gas impacts on combustion kinetics, flow temperatures, and pollutant formation.

carbon dioxide↗