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NASA NTRS1993

Dryden lectureship in research, a perspective on CFD validation

A comprehensive approach to CFD validation is presented. Requirements from computational and experimental perspectives are given. Experimental validation is emphasized because it ultimately determines the accuracy of CFD modeling and its application to complex problems. The concepts of building block and benchmark experiments are introduced. The types of measurements required of these experiments and their accuracy determination are explained. Contributions from such experiments toward the development and validation of CFD are reviewed and examples provided. Future challenges and strategies for validation are discussed.

Marvin, Joseph G.↗

DOE OSTI2020

Multi-jet gas cooling of in-beam foils or specimens: CFD predictions of the convective heat-transfer coefficient

An experiment was designed to investigate the possible enhancement of the convective heat-transfer coefficient by utilizing multiple, parallel jets in the cooling of a small heated surface, such as typically induced by an accelerated ion beam on a thin foil or specimen. The hot spot was provided using a small electrically heated plate. It was found that heat-transfer calculations by means of simple empirical methods based on dimensional analysis are not useful in this case and that advanced computational fluid dynamics (CFD) modelling is essential to interpret the results. It is shown that enhanced convective cooling can indeed be obtained with a multi-jet configuration as compared to a single-jet configuration but only under very selective conditions. An improperly designed multi-jet configuration can also provide significantly reduced cooling relative to the single-jet case and the estimation of the behavior of any particular jet geometry is eminently non-intuitive. CFD provides acceptable quantitative results and seem to be the only tool available to gain an understanding of these complex flows where simple models and “rules of thumb” cannot be relied upon.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Development of an Efficient Conjugate Heat Transfer Modeling Framework to Optimize Mixing-Limited Combustion of Ethanol in a Diesel Engine

Mixing controlled combustion of alcohol fuels has been identified as a promising technology based on their low propensity for particulate and NOx production, but the higher heats of vaporization and auto-ignition temperatures of these fuels make their direct use in diesel engine architectures a challenge. To realize the potential of alcohol-fueled combustion, a computational fluid dynamics (CFD) modeling framework is developed, validated, and exercised to identify designs that maximize engine thermal efficiency. To evaluate the use of thermal barrier coatings (TBCs), a simplified one-dimensional (1D) conjugate heat transfer (CHT) modeling framework is employed. The addition of the 1D CHT model only increases the computational expense by 15% relative to traditional approaches, yet offers more accurate heat transfer predictions over constant temperature boundary conditions. The validated model is then used to explore a range of injector orientations and piston bowl geometries. Using a design of experiments (DoE) approach, several designs were identified that improved fuel-air mixing, shortened the combustion duration, and increased thermal efficiency. The most promising design was fabricated and tested in a Caterpillar 1Y3700 single-cylinder oil test engine (SCOTE). Engine testing confirmed the findings from the CFD simulations and found that the co-optimized injector and piston bowl design yielded over 2-percentage point increase in thermal efficiency at the same equivalence ratio (0.96) and over 6-percentage point increase at the same engine load (10.1 bar indicated mean effective pressure (IMEP)), while satisfying design constraints for peak pressure and maximum pressure rise rate.

Magnotti, Gina M.↗

NASA NTRS2020

Development of a Photosynthesis Measurement Chamber under Different Airspeeds for Applications in Future Space Crop-Production Facilities

Space crop production systems are being developed to grow fresh produce in-situ to supplement the astronauts’ diet, but the required ventilation rates for crops in different gravity environments remains poorly understood. The reduction or lack of buoyancy-driven convection in reduced gravity environments leads to impaired gas exchange (CO2 absorption, water transpiration and O2 release) at the leaf surface if no extra ventilation is provided, and this could lead to a reduction in biomass production in the long run. To better characterize the influence of different airspeeds on photosynthesis and be able to model this in low gravity, a chamber was designed to interface with a LI-6800 portable photosynthesis system. This paper details the design of this chamber, specifically made to measure whole-plant and small canopy gas exchange at different airspeeds. The fans provide turbulent mixing in the chamber to ensure that it behaves like a continuous stirred tank reactor (CSTR)and that the residence time distribution (RTD) is the same for any fan speed; the computational fluid dynamic (CFD) model of the gas domain (the air in the chamber) hence uses a k-omega turbulence model. An airflow map of the chamber was created using anemometer measurements for the different airspeeds tested, and this was used together with the CFD simulation results to relate the experimentally measured fan outputs to actual airspeeds on top of an artificial plant. Environmental parameters (air temperature, relative humidity, CO2level) are controlled by the LI-6800. This work was funded by NASA Space Biology through the NASA postdoctoral program / USRA.

Lucie Poulet↗

DOE OSTI2021

Computational fluid dynamics modeling and analysis of silica nanoparticle synthesis in a flame spray pyrolysis reactor

Flame Spray Pyrolysis (FSP) is a method for large-scale production of nanoparticles and nanoscale powders employed in a wide range of industrial applications. Particle size and morphology are complex functions of the physicochemical phenomena occurring in the FSP reactor. An extensive study of FSP-related phenomena can be utilized to develop effective strategies for achieving desired particle size/morphology and scaling up the overall yield of an FSP system. In this work, a computational fluid dynamics (CFD) model of an FSP reactor is developed to simulate the coupling of key phenomena involved in the particle synthesis process: liquid spray breakup and evaporation, mixing, combustion, and particle formation/growth of silica nanoparticles. Herein, the particle sizes and their distributions from the CFD simulations are validated against experimental data. Subsequently, the simulations are utilized to investigate the impact of process parameters on the resultant flame dynamics and particle growth. Firstly, the CFD results show that the particle sizes are strongly correlated with the precursor concentration in the solvent. At lower precursor concentrations, the spread of the distribution is relatively insensitive to the value of the concentration. At higher concentrations, the spread is higher as the collision probability between particles is higher. Secondly, increasing the pilot flow rate increases the length of the pilot flames impacting the local ignition location of the spray flame. Lastly, it is shown that the dispersion gas flow rate strongly influences the spray flame shape. This shape can be used for control of particle growth as it helps determine the regions of high temperature and the residence time of the particles in the high temperature region enabling the design and process optimization of the FSP reactor.

42 ENGINEERING↗

DOE OSTI2021

Modeling of a 1/20th Scaled-down Gas Reactor Using MOOSE-based Application Pronghorn

University of Idaho (UI) designed and built a 1/20th scaled-down HTGR system to examine the mixing and venting of helium and reactor cavity air after a loss-of-coolant, also known as LOCA, due to a break in the reactor pressure vessel. Computational fluid dynamics (CFD) models of the system were developed, but their computational cost is high for modeling long transient accident scenarios. The objective of the project is to develop a simulation of the scaled-down system using the MOOSE-based application Pronghorn. A numerical approach is needed to have a better understanding of the physics phenomena that takes place following a LOCA event, and it can guide plant designers to design parameters for the development of mitigation techniques. This scenario is applicable to all HTR designs including the pebble bed reactor concept.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Evaluating Chemical Kinetics Predictions for Propane Using 3-D and 0-D Models in a Boosted Spark-Ignited Engine

Propane has been shown to be a promising alternative fuel to reduce emissions while simultaneously achieving high efficiencies in medium- and heavy-duty engines. These high-power density applications require boosted engines which, combined with high compression ratio, can lead to auto-ignition and knock. While three-dimensional (3-D) computational fluid dynamics (CFD) models are often used for resolving the complex fluid flow in engines, these models can become computationally expensive when simulating detailed chemical kinetics. Likewise, zero-dimensional (0-D) models are computationally concise enough for kinetics development, but lack any flow-field information which governs the flame propagation processes in spark ignition (SI) engines. This work presents a comprehensive comparison between 3-D and 0-D closed cycle simulations at knocking conditions in a high compression ratio high stroke-to-bore ratio propane engine. In order to initialize the flow-field for the 3-D closed cycle (intake valve closing, (IVC) to exhaust valve opening, (EVO)) simulation, a motored multi-cycle 3-D model was run using Converge to create a map at IVC, reducing the computational time. The map allowed a non-homogeneous 3-D closed cycle simulation to be satisfactorily validated against experiments, while a homogeneous case using only the turbulence field mapping was also simulated, mimicking 0-D modeling. The 3-D simulations were used to prescribe the initial conditions (e.g., IVC thermodynamics, speciation, burn-rate profile) for a 2-zone 0-D SI engine model in Chemkin Pro for both cases. It was found that 2-zone 0-D modeling underpredicted the knock onset timing, likely due to the lack of thermal stratification in the unburned gas region. Future work will carry multi-zone 0-D modeling to capture the fuel auto-ignition in the unburned region.

Douvry-Rabjeau, Julien [Oakland University, Roches↗

DOE OSTI2025

Numerical analysis of air dehumidification through electrospray-enhanced vortical flow cyclone separator

The dehumidification of air is a highly energy-intensive process, typically requiring vapor compression systems to cool the air significantly below its dew point temperature. Here, this study numerically investigates air dehumidification achieved by electrostatic and dielectrophoresis forces in a converging duct and centrifugal principles in cyclone separators. An electrospray was employed to energize water droplets, which then captured water vapor via dielectrophoresis. A novelty of the present study is the inclusion of a cyclone separator positioned downstream of the electrospray. This combination increased the dehumidification efficiency and controlled the flow of the condensate. By integrating electrospray technology and applying an electric field, this study examines the impact of particle separation efficiency, pressure drops, and cyclone performance on air dehumidification. The control parameters for air dehumidification were investigated. Three cyclones were modelled for airflow rates of 5 cubic feet per minute [cfm] (0.0024 m 3 /s), 38 cfm (0.0179 m 3 /s), and 200 cfm (0.094 m 3 /s). The results indicated air dehumidification was up to 5.7 % under environmental conditions, similar to those used to validate the CFD model. The degree of air dehumidification was primarily influenced by the electric charge acquired by the water droplets, their flight trajectory, and the vorticity intensity within the cyclone. Air dehumidification could increase by up to 13 % by increasing the number of droplets injected into the air stream, the flight time, and the electrical charge. The breakdown electric field strength threshold near the electrospray was a limiting factor for further enhancing dehumidification performance. This study examines the optimization of an electro-assisted dehumidification system that includes cyclone-based droplet separation through numerical analysis. The results provide insights into the design of energy-efficient air treatment technologies.

42 ENGINEERING↗

NASA NTRSDate not supplied

Review of Lunar Dust Computational Fluid Dynamic Model Development, Applications, and Validation for Habitable Volumes

As humans look to return to the lunar surface, Environmental Control and Life Support Systems (ECLSS) must be able to control lunar dust concentrations to minimize impacts to crew health and equipment within the cabin environment. Lunar dust is abrasive and can deteriorate the performance of spacesuits and equipment inside of habitable volumes. Development and validation of computational fluid dynamic (CFD) models assist in understanding the behavior of lunar dust and aids in design of ECLS systems. Previous analysis efforts include modeling the effect of lunar dust on the crew's health, devices to filter out lunar dust from ventilation systems, and module ventilation to predict where lunar dust would settle in modules. This paper is a literature review of the modeling and testing techniques currently used in industry to analyze how lunar dust will affect ECLSS functionality. Details about lunar dust material properties and knowledge gaps are also examined.

Monica Mah↗

NASA NTRS1991

Flow visualization and computational studies of a reverse flow circular combustor

The development of a reverse-flow circular combustor is described in terms of the visualization techniques that are employed to optimize the flow and mixing of fuel and air. The Fluent computer program is used in conjunction with flow visualization studies to investigate the performance of the combustor. The combustor has multiple mini-combustion zones (MCZs) and fuel injection nozzles along its circular geometry, and the fuel injection design is modeled to determine temperature distribution, including the performance at the combustor exit. The yellow dye smoke used in the visualization demonstrated desirable flow patterns with rapid circulation patterns within the MCZs and extensive interaction between the channel flow and the MCZs. The results are similar to those of CFD models, and the main conclusions are that fuel atomization can be further optimized and that the fuel injector nozzle can control swirls, fuel spray angle, and jet penetration.

Ghorashi, B.↗

DOE OSTI2022

Numerical and Experimental Investigations on the Ignition Behavior of OME

On the path towards climate-neutral future mobility, the usage of synthetic fuels derived from renewable power sources, so-called e-fuels, will be necessary. Oxygenated e-fuels, which contain oxygen in their chemical structure, not only have the potential to realize a climate-neutral powertrain, but also to burn more cleanly in terms of soot formation. Polyoxymethylene dimethyl ethers (PODE or OMEs) are a frequently discussed representative of such combustibles. However, to operate compression ignition engines with these fuels achieving maximum efficiency and minimum emissions, the physical-chemical behavior of OMEs needs to be understood and quantified. Especially the detailed characterization of physical and chemical properties of the spray is of utmost importance for the optimization of the injection and the mixture formation process. The presented work aimed to develop a comprehensive CFD model to specify the differences between OMEs and dodecane, which served as a reference diesel-like fuel, with regards to spray atomization, mixing and auto-ignition for single- and multi-injection patterns. The simulation results were validated against experimental data from a high-temperature and high-pressure combustion vessel. The sprays’ liquid and vapor phase penetration were measured with Mie-scattering and schlieren-imaging as well as diffuse back illumination and Rayleigh-scattering for both fuels. To characterize the ignition process and the flame propagation, measurements of the OH* chemiluminescence of the flame were carried out. Significant differences in the ignition behavior between OMEs and dodecane could be identified in both experiments and CFD simulations. Liquid penetration as well as flame lift-off length are shown to be consistently longer for OMEs. Zones of high reaction activity differ substantially for the two fuels: Along the spray center axis for OMEs and at the shear boundary layers of fuel and ambient air for dodecane. Additionally, the transient behavior of high temperature reactions for OME is predicted to be much faster.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Numerical Analysis of Fuel Effects on Advanced Compression Ignition Using a Cooperative Fuel Research Engine Computational Fluid Dynamics Model

Growing environmental concerns and demand for a better fuel economy are driving forces that motivate the research for more advanced engines. Multi-mode combustion strategies have gained attention for their potential to provide high thermal efficiency and low emissions for light-duty applications. These strategies target optimizing the engine performance by correlating different combustion modes to load operating conditions. The extension from boosted spark ignition (SI) mode at high loads to advanced compression ignition (ACI) mode at low loads can be achieved by increasing the compression ratio and utilizing intake air heating. Further, in order to enable an accurate control of intake charge condition for ACI mode and rapid mode-switches, it is essential to gain fundamental insights into the autoignition process. Within the scope of ACI, homogeneous charge compression ignition (HCCI) mode is of significant interest. It is known for its potential benefits, operation at low fuel consumption, low NOx, and particulate matter (PM) emissions. In the present work, a virtual Cooperative Fuel Research (CFR) engine model is used to analyze fuel effects on ACI combustion. In particular, the effect of fuel octane sensitivity (S) (at constant Research Octane Number (RON)) on autoignition propensity is assessed under beyond-RON (BRON) and beyond-MON (BMON) ACI conditions. The three-dimensional CFR engine computational fluid dynamics (CFD) model employs a finite-rate chemistry approach with a multi-zone binning strategy to capture autoignition. Two binary blends with Research Octane Number (RON) of 90 are chosen for this study: primary reference fuel (PRF) with S = 0 and toluene–heptane (TH) blend with S = 10.8, representing paraffinic and aromatic gasoline surrogates. Reduced mechanisms for these blends are generated from a detailed gasoline surrogate kinetic mechanism. Simulation results with the reduced mechanisms are validated against experimental data from an in-house CFR engine, with respect to in-cylinder pressure, heat release rate, and combustion phasing. Thereafter, the sensitivity of combustion behavior to ACI operating condition (BRON versus BMON), air-fuel ratio (λ = 2 and 3), and engine speed (600 and 900 rpm) is analyzed for both fuels. It is shown that the sensitivity of a fuel’s autoignition characteristics to λ and engine speed significantly differs at BRON and BMON conditions. Moreover, this sensitivity is found to vary among fuels, despite the same RON. It is also observed that the presence of low-temperature heat release (LTHR) under BRON condition leads to more sequential autoignition and longer combustion duration than BMON condition. Finally, the study indicates that the octane index (OI) fails to capture the trend in the variation of autoignition propensity with S under the BMON condition.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Development and Application of High-Fidelity Models for Heterogeneous CO2 Frost Formation

Carbon America has developed a cryogenic carbon capture technology ("FrostCC") that separates CO2 from point source emissions by solidifying it at cold temperatures through preferential desublimation. Cooling is achieved through a series of interlinked compression, heat exchange, and expansion operations. In the current system, frosting of CO2 happens in heat exchangers, followed by CO2 recovery in a separate extraction step. In this work, multiphysics computational fluid dynamics (CFD) models are developed and validated for compressible and low Mach flows to simulate the formation of solid CO2 in flue gas flowing in a heat exchanger geometry. The models track the mass transfer rate of CO2 from gas phase to solid phase, heat released from desublimation, and the evolution of the solid CO2 layer. Simulations are used to answer scientific questions related to the angle of heat exchanger pipes, where buoyancy effects from flow velocity and pipe orientation influence CO2 frosting. Results show that upwardly angled pipes produce notably different flow structures compared to horizontal or vertical configurations, and that carbon capture efficiency correlates with buoyancy effects for pipe angles within plus or minus 23 degrees of horizontal.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Intracore Natural Circulation Study in the High Temperature Test Facility

The development of the Modular High-Temperature Gas-Cooled Reactor is a significant milestone in advanced nuclear reactor technology. One of the concerns for the reactor’s safe operation is the effects of a loss-of-flow accident (LOFA) where the coolant circulators are tripped, and forced coolant flow through the core is lost. Depending on the steam generator placement, loop or intracore natural circulation develops to help transfer heat from the core to the reactor cavity, cooling system. This paper investigates the fundamental physical phenomena associated with intracore coolant natural circulation flow in a one-sixth Computational Fluid Dynamics (CFD) model of the Oregon State University High Temperature Test Facility (OSU HTTF) following a loss-of-flow accident transient. This study employs conjugate heat transfer and steady-state flow along with an SST k-ω turbulence model to characterize the phenomenon of core channel-to-channel natural convection. Previous studies have revealed the importance of complex flow distribution in the inlet and outlet plenums with the potential to generate hot coolant jets. For this reason, complete upper and lower plenum volumes are included in the analyzed computational domain. CFD results also include parametric studies performed for a mesh sensitivity analysis, generated using the STAR-CCM+ software. The resulting channel axial velocities and flow directions support the test facility scaling analysis and similarity group distortions calculation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Percheron Power Archimedes Screw Turbine Analysis (Abstract)

The development of the Percheron Power (Percheron) composite Archimedes screw turbine (AST) is based upon employing newly developed theoretical mathematical models for optimizing the water volume carried through the AST for a given diameter, combined with minimizing efficiency losses due to bypass flow and friction. The key feasibility issues associated with producing the composite blades will be to understand the strength, fatigue, and wear performance of the AST blades and associated components, and how these factors change along the length of the turbine. To get to this understanding of material property requirements, Percheron needs free-surface computational fluid dynamics (CFD) models of the AST designs and to perform interactive modeling between the turbine blade optimization and component design based on finite element method stress analysis (FEA). The workscope and analyses requested by Percheron in the Small Business Voucher (SBV) program are well aligned with PNNL capability and recent work experience in performing CFD and FEA analysis for hydropower and marine energy turbines. The CFD analysis will provide estimates of power, efficiency, and surface forces on the blades. The forces on the blade will be transferred to the FEA analysis that will be used to evaluate the material stresses. The CFD and FEA analyses will be repeated for different AST designs provided to PNNL by Percheron. The work conducted in this SBV project will complement the existing Percheron FOA project by providing better defined parameters for design and material selection for the turbine unit prior to manufacture of initial test units.

42 ENGINEERING↗

DOE OSTI2022

Assessing the Impact of a Novel TBC Material on Heat Transfer in a Spark Ignition Engine through 3D CFD-FEA Co-Simulation Routine

Thermal barrier coatings (TBCs) have been of interest since the 1970s for application in internal combustion (IC) engines. Thin TBCs exhibit a temperature swing phenomenon wherein wall temperatures dynamically respond to the transient working-gas temperature throughout the engine cycle, thus reducing the temperature difference driving the heat transfer. Determining these varying wall temperatures is necessary to evaluate and study the effect of coatings on wall heat transfer. This study focuses on developing a 3D computational fluid dynamics (CFD)-finite element analysis (FEA) coupled simulation, or co-simulation, routine to determine the wall temperatures of a piston coated with a thin TBC layer subject to spark ignition combustion heat flux. A CONVERGE 3D-CFD model was used to simulate the combustion process in a single-cylinder, light-duty experimental spark ignition (SI) engine. Transient piston heat transfer analysis was conducted using ABAQUS, a FEA package, under the simulated combustion heat flux load. The effect of the temperature swing phenomenon due to this TBC layer was observed in a CFD simulation by implementing the FEA results as the piston thermal boundary conditions. The boundary conditions were passed between the CFD and FEA tools until a quasi-steady state solution was achieved. Furthermore, a reduction in wall heat transfer was observed due to a reduced temperature difference between the wall and the working gas.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Controlling pollutant emissions in a high-pressure combustor with fuel-diluent blending

This paper investigates the formation of nitric oxide (NO) and carbon monoxide (CO) emissions as a function of nitrogen (N 2 ) or carbon dioxide (CO 2 ) diluent content, added to a premixed reacting jet in crossflow. Here, reaction characteristics of a rich methane-air jet injected into a lean vitiated crossflow were analyzed at an elevated pressure of 5 atm. The jet was pre-heated and enriched with 0%, 15%, 30%, and 50% mass fraction to quantify the effect on pollutant emissions. Simulated results of the full chemistry Star-CCM+CFD model were verified with data taken in the experimental high-pressure combustion facility, which provides pressure, temperature and velocity profiles, as well as line-of-sight chemiluminescence and exit emission measurements. The analysis revealed the significant influence of the diluent to delay axial combustion; this mixing delay increased the axial flame lift-off and controlled any thermal ignition limitations. Increasing the diluent content increased the timescale for the flame to stabilize, which allowed for greater entrainment of crossflow oxidizer into the axial jet stream, and led to decreased pollutant emissions. Hence, crossflow entrainment is a critical driving force at high diluent content. Local nitric oxide (NO) emission formation in the axial stage was predicted numerically, showing the correlation between diluent addition, axial heat release, and the formation of nitric oxide pollution. The high diluent levels leaned out the jet mixture and delayed axial combustion, while reducing prompt and thermal NOx by mitigating flame hotspots and minimizing the timescale that the products remain at high temperatures.

03 NATURAL GAS↗

NASA NTRS1993

Simplified jet-A kinetic mechanism for combustor application

Successful modeling of combustion and emissions in gas turbine engine combustors requires an adequate description of the reaction mechanism. For hydrocarbon oxidation, detailed mechanisms are only available for the simplest types of hydrocarbons such as methane, ethane, acetylene, and propane. These detailed mechanisms contain a large number of chemical species participating simultaneously in many elementary kinetic steps. Current computational fluid dynamic (CFD) models must include fuel vaporization, fuel-air mixing, chemical reactions, and complicated boundary geometries. To simulate these conditions a very sophisticated computer model is required, which requires large computer memory capacity and long run times. Therefore, gas turbine combustion modeling has frequently been simplified by using global reaction mechanisms, which can predict only the quantities of interest: heat release rates, flame temperature, and emissions. Jet fuels are wide-boiling-range hydrocarbons with ranges extending through those of gasoline and kerosene. These fuels are chemically complex, often containing more than 300 components. Jet fuel typically can be characterized as containing 70 vol pct paraffin compounds and 25 vol pct aromatic compounds. A five-step Jet-A fuel mechanism which involves pyrolysis and subsequent oxidation of paraffin and aromatic compounds is presented here. This mechanism is verified by comparing with Jet-A fuel ignition delay time experimental data, and species concentrations obtained from flametube experiments. This five-step mechanism appears to be better than the current one- and two-step mechanisms.

Lee, Chi-Ming↗