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DOE OSTI2024

Implementation of Detailed Polyethylene Pyrolysis Kinetics into CFD Simulations using Machine Learning

Municipal solid waste (MSW) and waste plastics have received significant attention due to the issues of waste generation and storage, as well as their potential as an energy resource. High-density polyethylene (HDPE) makes up a large portion of plastic waste and has been the subject of several conversion studies. However, the mechanisms associated with converting HDPE through pyrolysis and gasification are extensive and complex making them difficult to implement into high-fidelity computational fluid dynamic (CFD) simulations. For this project, a primary pyrolysis mechanism containing 42 unique species and 737 heterogeneous reactions was used to generate kinetic data over a range of operating conditions. A machine learning (ML) model was developed to replicate the results of the detailed pyrolysis mechanism while significantly increasing the computational efficiency. A deep operator network (DeepONet) architecture was adopted to train the model using time steps relevant to CFD simulations. The ML used physics-based loss functions to ensure mass conservation. The ML model has been deployed in simple MFiX CFD simulations, single particle, and an experimental drop tube reactor, and has shown promising performance compared to the original scheme.

Houston, Ross↗

NASA NTRS2014

Combustion-Powered Actuation for Dynamic Stall Suppression - Simulations and Low-Mach Experiments

An investigation on dynamic-stall suppression capabilities of combustion-powered actuation (COMPACT) applied to a tabbed VR-12 airfoil is presented. In the first section, results from computational fluid dynamics (CFD) simulations carried out at Mach numbers from 0.3 to 0.5 are presented. Several geometric parameters are varied including the slot chordwise location and angle. Actuation pulse amplitude, frequency, and timing are also varied. The simulations suggest that cycle-averaged lift increases of approximately 4% and 8% with respect to the baseline airfoil are possible at Mach numbers of 0.4 and 0.3 for deep and near-deep dynamic-stall conditions. In the second section, static-stall results from low-speed wind-tunnel experiments are presented. Low-speed experiments and high-speed CFD suggest that slots oriented tangential to the airfoil surface produce stronger benefits than slots oriented normal to the chordline. Low-speed experiments confirm that chordwise slot locations suitable for Mach 0.3-0.4 stall suppression (based on CFD) will also be effective at lower Mach numbers.

Matalanis, Claude G.↗

DOE OSTI2024

High- and Mid-Fidelity Modeling Comparison for a Floating Marine Turbine System: Preprint

There is a lack of suitable numerical tools, particularly open-source tools, that can be used for designing and optimizing marine turbine systems. The National Renewable Energy Laboratory (NREL) has added features to their widely used mid-fidelity wind turbine modeling code, OpenFAST, to enable modeling of axial flow marine turbines. This necessitated the addition of several physical effects relevant to marine turbines that can be neglected for wind turbines. These include buoyant loads, added mass and inertia loads, wave-current superposition, and changes to the coordinate systems. This updated version of OpenFAST allows for the modeling of both fixed and floating marine turbine systems at a speed comparable to real time. While efficient for long simulations, large sets of load cases, and design studies, mid-fidelity codes cannot capture all of the potentially important physical phenomenon impacting marine turbine systems. High-fidelity computational fluid dynamics (CFD) simulations can capture more flow effects with fewer assumptions and provide detailed body pressure mapping and flow-field information. It is important to compare predictions between mid-fidelity and high-fidelity codes, both to verify the models and to understand the limitations. A floating marine turbine system designed by NREL was modeled both with OpenFAST and with the commercial CFD code, STARCCM+. The CFD model used a 3-D unsteady Reynolds-averaged Navier-Stokes solver for a volume-of-fluid numerical wave and current tank. The blade-resolved simulations used the sliding-interface technique for the spinning rotor and an overset grid to accommodate the rigid-body motion of the floating system. The mooring system was modelled with a custom coupling of the CFD solver with the open-source code, MoorDyn. This improves upon the existing quasi-static catenary solver in STARCCM+, which lacks seabed contact or line-to-line connections. Spatial and temporal convergence studies were conducted. The simulation results for a combined current and wave condition are compared between OpenFAST and CFD, highlighting the capabilities of the mid-fidelity code and identifying the areas where a high-fidelity approach is needed.

CFD↗

DOE OSTI2025

Development of a Digital Twin for Hydrogen Dispersion and Safety Assessment in an Electrolyzer Based Hydrogen Production Facility

Digital twin models are virtual representations of physical systems that use real-time data to simulate and optimize performance. This study presents the development and initial implementation of a digital twin (DT) for the electrolyzer-based hydrogen production facility at NREL's Advanced Research on Integrated Energy Systems (ARIES), focused on enhancing safety and optimizing sensor placement through physics-based simulations and metadata integration. The DT incorporates detailed facility-specific information, including component layout, leak locations, and controlled release parameters, to model hydrogen dispersion under varying environmental conditions. Using steady-state computational fluid dynamics (CFD) simulations informed by real meteorological data, such as wind speed, direction, and vertical wind profiles, the DT enables visualization of hydrogen plume behavior and spatial concentration distributions. Comparative analysis between high and low wind speed scenarios illustrates the significant influence of wind dynamics on plume shape and extent, with horizontal momentum dominating dispersion at higher speeds, while buoyancy effects become more prominent under low wind conditions. These simulations generate a rich dataset embedded within the DT, allowing users to assess potential leak outcomes and identify optimal sensor locations based on concentration thresholds. The model supports scenario-based analysis to guide safety strategies and equipment deployment for open-area hydrogen infrastructure. The digital twin thus serves as a dynamic platform for virtual prototyping, providing predictive insight into hydrogen behavior and enhancing risk-informed decision-making. This initial phase establishes a validated foundation for future integration of transient, uncontrolled leak scenarios and real-time sensor feedback, positioning the DT as a critical tool for safety design, operational planning, and adaptive monitoring in hydrogen systems. Overall, the approach demonstrates the value of combining environmental data with digital simulations to inform safer and more efficient deployment of hydrogen technologies.

08 HYDROGEN↗

NASA NTRS2016

Development and Use of Engineering Standards for Computational Fluid Dynamics for Complex Aerospace Systems

Computational fluid dynamics (CFD) and other advanced modeling and simulation (M&S) methods are increasingly relied on for predictive performance, reliability and safety of engineering systems. Analysts, designers, decision makers, and project managers, who must depend on simulation, need practical techniques and methods for assessing simulation credibility. The AIAA Guide for Verification and Validation of Computational Fluid Dynamics Simulations (AIAA G-077-1998 (2002)), originally published in 1998, was the first engineering standards document available to the engineering community for verification and validation (V&V) of simulations. Much progress has been made in these areas since 1998. The AIAA Committee on Standards for CFD is currently updating this Guide to incorporate in it the important developments that have taken place in V&V concepts, methods, and practices, particularly with regard to the broader context of predictive capability and uncertainty quantification (UQ) methods and approaches. This paper will provide an overview of the changes and extensions currently underway to update the AIAA Guide. Specifically, a framework for predictive capability will be described for incorporating a wide range of error and uncertainty sources identified during the modeling, verification, and validation processes, with the goal of estimating the total prediction uncertainty of the simulation. The Guide's goal is to provide a foundation for understanding and addressing major issues and concepts in predictive CFD. However, this Guide will not recommend specific approaches in these areas as the field is rapidly evolving. It is hoped that the guidelines provided in this paper, and explained in more detail in the Guide, will aid in the research, development, and use of CFD in engineering decision-making.

Lee, Hyung B.↗

NASA NTRS2009

Improvements in Modeling 90 degree Bleed Holes for Supersonic Inlets

The modeling of porous bleed regions as boundary conditions in computational fluid dynamics (CFD) simulations of supersonic inlet flows has been improved through a scaling of sonic flow coefficient data for 90deg bleed holes. The scaling removed the Mach number as a factor in computing the sonic flow coefficient and allowed the data to be fitted with a quadratic equation, with the only factor being the ratio of the plenum static pressure to the surface static pressure. The implementation of the bleed model into the Wind-US CFD flow solver was simplified by no longer requiring the evaluation of the flow properties at the boundary-layer edge. The quadratic equation can be extrapolated to allow the modeling of small amounts of blowing, which can exist when recirculation of the bleed flow occurs within the bleed region. The improved accuracy of the bleed model was demonstrated through CFD simulations of bleed regions on a flat plate in supersonic flow with and without an impinging oblique shock. The bleed model demonstrated good agreement with experimental data and three-dimensional CFD simulations of bleed holes.

Slater, John W.↗

NASA NTRS2011

Modeling, Analysis and Simulation Approaches Used in Development of the National Aeronautics and Space Administration Max Launch Abort System

The National Aeronautics and Space Administration (NASA) Engineering and Safety Center was chartered to develop an alternate launch abort system (LAS) as risk mitigation for the Orion Project. Its successful flight test provided data for the design of future LAS vehicles. Design of the flight test vehicle (FTV) and pad abort trajectory relied heavily on modeling and simulation including computational fluid dynamics for vehicle aero modeling, 6-degree-of-freedom kinematics models for flight trajectory modeling, and 3-degree-of-freedom kinematics models for parachute force modeling. This paper highlights the simulation techniques and the interaction between the aerodynamics, flight mechanics, and aerodynamic decelerator disciplines during development of the Max Launch Abort System FTV.

Yuchnovicz, Daniel E.↗

NASA NTRS2016

Inviscid and Viscous CFD Analysis of Booster Separation for the Space Launch System Vehicle

This paper presents details of Computational Fluid Dynamic (CFD) simulations of the Space Launch System during solid-rocket booster separation using the Cart3D inviscid and Overflow viscous CFD codes. The discussion addresses the use of multiple data sources of computational aerodynamics, experimental aerodynamics, and trajectory simulations for this critical phase of flight. Comparisons are shown between Cart3D simulations and a wind tunnel test performed at NASA Langley Research Center's Unitary Plan Wind Tunnel, and further comparisons are shown between Cart3D and viscous Overflow solutions for the flight vehicle. The Space Launch System (SLS) is a new exploration-class launch vehicle currently in development that includes two Solid Rocket Boosters (SRBs) modified from Space Shuttle hardware. These SRBs must separate from the SLS core during a phase of flight where aerodynamic loads are nontrivial. The main challenges for creating a separation aerodynamic database are the large number of independent variables (including orientation of the core, relative position and orientation of the boosters, and rocket thrust levels) and the complex flow caused by exhaust plumes of the booster separation motors (BSMs), which are small rockets designed to push the boosters away from the core by firing partially in the direction opposite to the motion of the vehicle.

Viscous↗

NASA NTRSDate not supplied

Boundary-Layer Flow Simulations Over Ablating Woven Thermal Protection System Material

Spallation is the mechanical removal of small chunks of material gets removed typically due to high shear conditions of the flow field. This reduces the ability of the thermal protection system (TPS) material to protect the spacecraft as well as cause turbulence in the flow causing higher heating rates. In this work, we focus on the material removal through ablation and high shear flow within the boundary layer region of woven TPS material. Woven TPS (WTPS) material is the latest class of material developed by NASA, to be used within the next generation of space flights. They are complex interlocked weaves designed to create a rigid structure that is highly resistant to heat and can be easily designed and tailored for a wide variety of entry environments. Due to material removal resulting from chemical degradation, the structural integrity of TPS material is affected. Spallation occurs when this structurally compromised material is exposed to the high shear flow conditions within the boundary layer. In order to understand the spallation mechanism within WTPS material, we first perform the material removal simulations which occur primarily through oxidation to obtain the microstructure at various stages of degradation. These simulations are performed using the Porous Microstructure Analysis (PuMA) software developed at NASA Ames. The micro-structure geometry used within these simulations were generated artificially to be similar to the 3D weave architecture of MSR-EEV (Mars Sample Return - Earth Entry Vehicle). The various eroded TPS micro-structures are then subjected to the boundary layer flow conditions to obtain critical surface quantities which contribute to the structural failure mechanism such as heat flux, pressure, and shear stress. The direct simulation Monte Carlo (DSMC) methodology is used to perform these simulations in order to accurately capture the strong gradients within the high-temperature boundary layer flow over the intricate geometry of WTPS material. The boundary layer profile is directly taken from the Computational Fluid Dynamics (CFD) simulation and provided as boundary conditions to the DSMC inlet and outlet. Further, the variation of these properties as the microstructure undergoes changes due to oxidation is also investigated. Finally, these quantities are used as input in PuMA to understand the material expansion/compression and strain within the woven TPS geometry and help in developing a comprehensive spallation and structure failure model.

microstructure↗

NASA NTRSDate not supplied

Boundary-Layer Flow Simulations Over Ablating Woven Thermal Protection System Material

microstructure↗

DOE OSTI2026

Development of a Digital Twin for Hydrogen Dispersion and Safety Assessment in an Electrolyzer-Based Hydrogen Production Facility: Preprint

Digital twin models are virtual representations of physical systems that use real-time data to simulate and optimize performance. This study presents the development and initial implementation of a digital twin (DT) for the electrolyzer-based hydrogen production facility at the National Renewable Energy Laboratory (NREL)'s Advanced Research on Integrated Energy Systems (ARIES), focused on enhancing safety and optimizing sensor placement through physics-based simulations and metadata integration. The DT incorporates detailed facility-specific information, including component layout, leak locations, and controlled release parameters, to model hydrogen dispersion under varying environmental conditions. Using steady-state computational fluid dynamics (CFD) simulations informed by real meteorological data, such as wind speed, direction, and vertical wind profiles, the DT enables visualization of hydrogen plume behavior and spatial concentration distributions. Comparative analysis between high and low wind speed scenarios illustrates the significant influence of wind dynamics on plume shape and extent, with horizontal momentum dominating dispersion at higher speeds, while buoyancy effects become more prominent under low wind conditions. These simulations generate a rich dataset embedded within the DT, allowing users to assess potential leak outcomes and identify optimal sensor locations based on concentration thresholds. The model supports scenario-based analysis to guide safety strategies and equipment deployment for open-area hydrogen infrastructure. The digital twin thus serves as a dynamic platform for virtual prototyping, providing predictive insight into hydrogen behavior and enhancing risk-informed decision-making. This initial phase establishes a validated foundation for future integration of transient, uncontrolled leak scenarios and real-time sensor feedback, positioning the DT as a critical tool for safety design, operational planning, and adaptive monitoring in hydrogen systems. Overall, the approach demonstrates the value of combining environmental data with digital simulations to inform safer and more efficient deployment of hydrogen technologies.

08 HYDROGEN↗

NASA NTRS1996

Performance Improvement Through Indexing of Turbine Airfoils: Numerical Simulation - Part 2

An experimental/analytical study has been conducted to determine the performance improvements achievable by circumferentially indexing succeeding rows of turbine stator airfoils. A series of tests was conducted to experimentally investigate stator wake clocking effects on the performance of the space shuttle main engine (SSME) alternate turbopump development (ATD) fuel turbine test article (TTA). The results from this study indicate that significant increases in stage efficiency can be attained through application of this airfoil clocking concept. Details of the experiment and its results are documented in part 1 of this paper. In order to gain insight into the mechanisms of the performance improvement, extensive computational fluid dynamics (CFD) simulations were executed. The subject of the present paper is the initial results from the CFD investigation of the configurations and conditions detailed in part 1 of the paper. To characterize the aerodynamic environments in the experimental test series, two-dimensional (2D), time accurate, multistage, viscous analyses were performed at the TTA midspan. Computational analyses for five different circumferential positions of the first stage stator have been completed. Details of the computational procedure and the results are presented. The analytical results verify the experimentally demonstrated performance improvement and are compared with data whenever possible. Predictions of time-averaged turbine efficiencies as well as gas conditions throughout the flow field are presented. An initial understanding of the turbine performance improvement mechanism based on the results from this investigation is described.

Griffin, Lisa W.↗

DOE OSTI2021

A simulation-based parametric study of CLOU chemical looping reactor performance

Chemical looping with oxygen uncoupling (CLOU) is a variant on chemical looping combustion in which the oxygen carrier releases gaseous O 2 in the fuel reactor, making it well-suited for solid fuels, since the released gaseous O 2 readily reacts with solid char. This work presents several computational fluid dynamic (CFD) simulations of copper-based CLOU in a dual fluidized bed system, each with different operating conditions. The modeling predicted that coal particle sizes as large as 1000 μm did not significantly affect performance. Increased oxygen carrier copper loading resulted in an excess of gaseous oxygen in the product gas stream. Decreasing the oxygen carrier bed mass as well as reducing the air reactor fluidizing velocity did not supply enough oxygen to the fuel reactor to complete combustion of the coal. This generated a failure state in which the temperature continued to decrease in the fuel reactor from the lack of combustion, which in turn reduced the O 2 equilibrium partial pressure, further lowering the amount of combustion possible. Sufficient O 2 can be maintained in the fuel reactor by ensuring a high enough air reactor velocity and a large enough supply of oxygen carrier inventory to handle the chosen coal feed rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

An Analysis of Performance Enhancement Techniques for Overset Grid Applications

The overset grid methodology has significantly reduced time-to-solution of high-fidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process resolves the geometrical complexity of the problem domain by using separately generated but overlapping structured discretization grids that periodically exchange information through interpolation. However, high performance computations of such large-scale realistic applications must be handled efficiently on state-of-the-art parallel supercomputers. This paper analyzes the effects of various performance enhancement techniques on the parallel efficiency of an overset grid Navier-Stokes CFD application running on an SGI Origin2000 machine. Specifically, the role of asynchronous communication, grid splitting, and grid grouping strategies are presented and discussed. Results indicate that performance depends critically on the level of latency hiding and the quality of load balancing across the processors.

Djomehri, J. J.↗

NASA NTRS2003

Performance Enhancement Strategies for Multi-Block Overset Grid CFD Applications

The overset grid methodology has significantly reduced time-to-solution of highfidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process resolves the geometrical complexity of the problem domain by using separately generated but overlapping structured discretization grids that periodically exchange information through interpolation. However, high performance computations of such large-scale realistic applications must be handled efficiently on state-of-the-art parallel supercomputers. This paper analyzes the effects of various performance enhancement strategies on the parallel efficiency of an overset grid Navier-Stokes CFD application running on an SGI Origin2000 machinc. Specifically, the role of asynchronous communication, grid splitting, and grid grouping strategies are presented and discussed. Details of a sophisticated graph partitioning technique for grid grouping are also provided. Results indicate that performance depends critically on the level of latency hiding and the quality of load balancing across the processors.

Djomehri, M. Jahed↗

NASA NTRS2015

Effects of Distortion on Mass Flow Plug Calibration

A numerical, and experimental investigation to study the effects of flow distortion on a Mass Flow Plug (MFP) used to control and measure mass-flow during an inlet test has been conducted. The MFP was first calibrated using the WIND-US flow solver for uniform (undistorted) inflow conditions. These results are shown to compare favorably with an experimental calibration under similar conditions. The effects of distortion were investigated by imposing distorted flow conditions taken from an actual inlet test to the inflow plane of the numerical simulation. The computational fluid dynamic (CFD) based distortion study only showed the general trend in mass flow rate. The study used only total pressure as the upstream boundary condition, which was not enough to define the flow. A better simulation requires knowledge of the turbulence structure and a specific distortion pattern over a range of plug positions. It is recommended that future distortion studies utilize a rake with at least the same amount of pitot tubes as the AIP rake.

Inlets↗

NASA NTRS2017

Progress Towards Understanding Fan Inlet Implications of Top-Mounted Propulsion

Computational fluid dynamic (CFD) simulations were performed on an N+2 commercial supersonic transport aircraft design that featured top-mounted propulsion. The simulations were run at take-off conditions at both 0 degrees and 8 degrees angle of attack. The results showed little separation in around the inlets with inlet performance on par with an under-the-wing configuration. The next step will be to take these results and determine the acoustic impact of the top-mounted propulsion system.

Computational Fluid Dynamics (CFD)↗

DOE OSTI2021

EGR Dilution and Fuel Property Effects on High-Efficiency Spark-Ignition Flames

Modern spark ignition internal combustion engines rely on fast combustion rates and high dilution to achieve high brake thermal efficiencies. To accomplish this, new engine designs have moved towards increased tumble ratios and stroke-to-bore ratios. Increased tumble ratios correlate positively with increases in turbulent kinetic energy and improved fuel and residual gas mixing, all of which favor faster and more efficient combustion. Longer stroke-to-bore ratios allow higher geometric compression ratios and use of late intake valve closing to control peak compression pressures and temperatures. The addition of dilution to improve efficiency is limited by the resulting increase in combustion instabilities manifested by cycle-to-cycle variability. A number of effects - preferential diffusion, turbulence-combustion interactions, stochastic flow patterns, laminar-turbulent flame kernel transitions, and relative length and velocity scales between flame and turbulence - are believed to be responsible for the increase in cycle-to-cycle variations, where their contributions are likely interlinked. Several studies have shown the influence of stochastic flow characteristics on the nature of combustion instabilities, such as velocity patterns on flame kernel formation and cycle-to-cycle variations in residual gas. However, few have focused on the specific effects of fuel properties. The objective of this work is to contrast the effects of dilution on propane stoichiometric combustion against gasoline. Dilution tolerance experiments were conducted in a purpose-built high stroke-to-bore ratio single cylinder engine with both gasoline and LPG. Three-dimensional full cycle computational fluid dynamics (CFD) simulations employing a level-set combustion approach and Reynolds averaged Navier-Stokes (RANS) turbulence modeling was used to qualitatively assess the changes in length and velocity scales for turbulence and the flame. The experimental results showed that LPG can tolerate higher exhaust gas recirculation (EGR) dilution under a variety of conditions. Analysis of CFD simulations showed that propane flames are likely less sensitive to influences from the flow field due to less thickening of the flame and higher effective flame speeds.

33 ADVANCED PROPULSION SYSTEMS↗