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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Characterizing Impacts of Dry Coal Feeding in High Pressure Oxy-Coal Combustion Systems

Reaction Engineering International (REI) has managed a team of experts from the University of Utah, Southeast University (SEU) in Nanjing, China, Electric Power Research Institute (EPRI), Corrosion Management Ltd. (C-M), Praxair, and Brigham Young University (BYU) to investigate dry pulverized coal feeding for pressurized oxy-coal combustion. Dry feed firing systems for entrained flow, pressurized, oxy-coal combustors have not been well developed, although related technologies have been used in the Shell Gasification Process and for pressurized fluid bed combustion. DOE-funded research recently completed at REI and the University of Utah focused on characterizing impacts of high temperatures and pressures in oxy-coal combustion systems. For high pressure combustion, that research used a coal slurry feed into a 17 bar pressurized combustor. As a consequence of that research, it was identified that fuel feeding and firing system flexibility are challenges that require attention. Based on that experience, the approach of using a coal slurry feed system leads to challenges in producing consistent atomization of the slurry, which causes burnout problems, especially at high pressures. In addition, slurry atomization processes may be difficult to scale to sizes appropriate for practical commercial use. Dry pressurized coal burner systems, on the other hand, have the potential to yield efficiency gains, improve flexibility and facilitate applications at larger scales. Experimental work was conducted at the University of Utah Industrial Combustion and Gasification Research Facility as well as the 100 kW pressurized oxy-coal combustor (POC) facility at Brigham Young University. Mechanism development and CFD-based combustion and dense-phase flow modeling were performed at REI. Successful completion of the project objectives has resulted in the following key deliverables: 1) Design and prototype of a pressurized pulverized coal feeding and oxy-firing system 2) Data from a 100kW, pressurized (15 bar) entrained flow reactor with a dry feeding delivery and burner system that describes flame characteristics, radiative heat flux profiles, carbon burnout, along with characteristics of ash aerosols, fouling, and slagging. 3) Validated and transportable models that describe the relevant conditions in pressurized oxy-combustion systems and that can be used for scale-up and optimization. 4) Principles to guide design of high pressure, pilot-scale and full-scale coal oxy-firing systems. 5) Assessment of pressurized oxy-combustion impacts on key parameters relevant to oxy-coal fired utility boilers such as coal devolatilization, char oxidation, mineral matter transformation, deposition, and corrosion. The experimental data, pressurized oxy-firing system principles, and process mechanisms provided by this work can be used by electric utilities, boiler OEMs, equipment suppliers, design firms, software vendors, consultants and government agencies to assess the use of high temperature and high pressure oxy-combustion in current research and to guide development of new oxy-coal boiler designs.

pressurized oxy-coal combustion, sub-micron ash ae↗
DOE OSTI2022

Characterizing Impacts of Dry Coal Feeding in High Pressure Oxy-Coal Combustion Systems

Reaction Engineering International (REI) has managed a team of experts from the University of Utah, Southeast University (SEU) in Nanjing, China, Electric Power Research Institute (EPRI), Corrosion Management Ltd. (C-M), Praxair, and Brigham Young University (BYU) to investigate dry pulverized coal feeding for pressurized oxy-coal combustion. Dry feed firing systems for entrained flow, pressurized, oxy-coal combustors have not been well developed, although related technologies have been used in the Shell Gasification Process and for pressurized fluid bed combustion. DOE-funded research recently completed at REI and the University of Utah focused on characterizing impacts of high temperatures and pressures in oxy-coal combustion systems. For high pressure combustion, that research used a coal slurry feed into a 17 bar pressurized combustor. As a consequence of that research, it was identified that fuel feeding and firing system flexibility are challenges that require attention. Based on that experience, the approach of using a coal slurry feed system leads to challenges in producing consistent atomization of the slurry, which causes burnout problems, especially at high pressures. In addition, slurry atomization processes may be difficult to scale to sizes appropriate for practical commercial use. Dry pressurized coal burner systems, on the other hand, have the potential to yield efficiency gains, improve flexibility and facilitate applications at larger scales. Experimental work was conducted at the University of Utah Industrial Combustion and Gasification Research Facility as well as the 100 kW pressurized oxy-coal combustor (POC) facility at Brigham Young University. Mechanism development and CFD-based combustion and dense-phase flow modeling were performed at REI. Successful completion of the project objectives has resulted in the following key deliverables: 1) Design and prototype of a pressurized pulverized coal feeding and oxy-firing system 2) Data from a 100kW, pressurized (15 bar) entrained flow reactor with a dry feeding delivery and burner system that describes flame characteristics, radiative heat flux profiles, carbon burnout, along with characteristics of ash aerosols, fouling, and slagging. 3) Validated and transportable models that describe the relevant conditions in pressurized oxy-combustion systems and that can be used for scale-up and optimization. 4) Principles to guide design of high pressure, pilot-scale and full-scale coal oxy-firing systems. 5) Assessment of pressurized oxy-combustion impacts on key parameters relevant to oxy-coal fired utility boilers such as coal devolatilization, char oxidation, mineral matter transformation, deposition, and corrosion. The experimental data, pressurized oxy-firing system principles, and process mechanisms provided by this work can be used by electric utilities, boiler OEMs, equipment suppliers, design firms, software vendors, consultants and government agencies to assess the use of high temperature and high pressure oxy-combustion in current research and to guide development of new oxy-coal boiler designs.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Evaluation of Spray and Combustion Models for Simulating Dilute Combustion in a Direct-Injection Spark-Ignition Engine

Dilute combustion in spark-ignition engines has the potential to improve thermal efficiency by mitigating knock and by reducing throttling and wall heat losses. However, ignition and combustion processes can become unstable for dilute operation due to a lowered laminar flame speed, resulting in excessive cycle-to-cycle variability (CCV) of the combustion process. To compensate for the slower combustion in less reactive mixtures, a modified intake port geometry can be employed to generate a strong tumble flow in the cylinder and elevate turbulence levels around the spark plug, thereby promoting a faster transition to turbulent deflagration. Consequently, optimizing combustion chamber geometry and operating strategy is crucial to maximizing the benefits of using dilute combustion with enhanced in-cylinder turbulence across a wide range of operating conditions. Computational fluid dynamics (CFD) simulations can be utilized for virtual engine optimization tasks, but this would require the models to be truly predictive regarding the impact of changes to the engine design and operational parameters.In this study, multicycle large-eddy simulations (LES) are performed for a direct-injection spark-ignition engine to investigate the model performance in predicting engine combustion characteristics with respect to changes in the intake configuration. A tumble plate that blocks the lower part of the intake port inlet is used to vary the tumble. A set of CFD models that have been recently developed are employed, which takes into account the drag of nonspherical droplets, flash-boiling behavior of liquid sprays, spray-wall interaction, surrogate formulation of a research-grade E10 gasoline, and fast chemical kinetic solvers. Simulation results are compared to experimental engine data in terms of cylinder pressure, apparent heat release rate, mass fraction burned timing, and flame images. It is found that LES employing the state-of-the-art CFD models are capable of properly predicting the spray processes and reproducing the measured mean cylinder pressure for the case with the tumble plate. On the other hand, the LES over-predicts the combustion rate during the early combustion stage and under-estimates the CCV, and these discrepancies become larger when the tumble plate is removed.

computational fluid dynamics simulation↗
DOE OSTI2024

Optimizing the Heisenberg Vortex Tube for Hydrogen Cooling (Final Technical Report)

Hydrogen utilization at Plug Power sites ranges between 70-93% with the remainder vented and lost to the atmosphere. The goal of this project was to improve hydrogen utilization at Plug Power fulfillment centers via the patented Heisenberg vortex tube (HVT). The HVT combines conventional counterflow vortex tubes with para-orthohydrogen conversion catalyst to allow the cooling of hydrogen flows with no moving parts or external energy inputs. In year 1 of this project the HVT was evaluated to improve hydrogen utilization via the following concepts: 1) increasing liquid hydrogen pump volumetric efficiency by 20% through vapor separation and subcooling of the liquid, 2) reducing liquid hydrogen storage tank boil-off losses by 20% through thermal vapor shielding (TVS), and 3) increase isentropic efficiency of supercritical hydrogen expansion at 40-50 K, from 31% to over 40%. The TVS concept was selected as the most favorable application for further development. While the conceptual analysis was underway, the cryocatalysis hydrogen experiment facility (CHEF) was retrofitted with a new cryocooler, higher pressure condenser tanks, and in-situ fiber-optic Raman probes for ortho-parahydrogen composition analysis at the inlets and outlets of the HVT. To our knowledge this is the first in-situ implementation of cryogenic Raman probes for ortho-parahydrogen analysis. Subsequent testing of catalyzed and non-catalyzed HVT identified a low flow rate, high-conversion efficacy regime well suited for TVS development. Computational fluid dynamics (CFD), Reduced order modeling (ROM), and quantum Monte Carlo atomistic simulations were applied to optimize the design of the HVT implemented for TVS. The simulations and analysis identified a ruthenium-based catalyst as the most optimal for high conversion with little pressure losses and was matched to experimental measurements. These results indicated the design could achieve the 20% boil-off reduction target. An HVT field-trial was designed and constructed by Plug Power and implemented at a customer site. However, budget limitations reduced the amount of catalyst that could be applied to the HVT. With the reduced amount of catalyst, CFD analysis estimated about 3% reduction in boil-off. A similar amount of boil-off reduction was observed during preliminary measurements during tank commissioning. However, the results have a large margin for error and were operated at relatively low tank temperatures when the HVT has the lowest potential for improvement. This project demonstrated the use of para-orthohydrogen catalysis for reducing liquid hydrogen tank boil-off losses. The field trial system is anticipated to provide long-term experimental measurements on tank operational performance that will allow Plug Power to instrument additional tanks in the future. Recommendations for future work include the development of higher activity, lower cost para-orthohydrogen conversion catalyst for use in the HVT. Tank process optimizations could maximize the efficacy of the HVT and further improve hydrogen utilization.

08 HYDROGEN↗
DOE OSTI2025

Operator learning for energy-efficient building ventilation control with computational fluid dynamics simulation of a real-world classroom

Energy-efficient ventilation control plays an important role in reducing building energy consumption while ensuring occupant health and comfort. While Computational Fluid Dynamics (CFD) simulations provide detailed and physically accurate representations of indoor airflow, their high computational cost limits their use in real-time building control. In this work, we present a neural operator learning framework that combines the physical accuracy of CFD with the computational efficiency of machine learning to enable building ventilation control with the high-fidelity fluid dynamics models. Our method jointly optimizes the airflow supply rates and vent angles to reduce energy use and adhere to air quality constraints. We train an ensemble of neural operator transformer models to learn the mapping from building control actions to airflow fields using high-resolution CFD data. This learned neural operator is then embedded in an optimization-based control framework for building ventilation control. Experimental results show that our approach achieves significant energy savings compared to maximum airflow rate control, rule-based control, as well as data-driven control methods using spatially averaged CO 2 prediction and deep learning–based reduced-order models, while consistently maintaining safe indoor air quality. These results highlight the practicality and scalability of our method in maintaining energy efficiency and indoor air quality in real-world buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

CFD and systems engineering to minimize membrane-based carbon capture costs

In this study, we propose a superstructure for membrane-based carbon capture, addressing these challenges through the formulation of an optimization problem. The case study considers a flue gas with a flowrate of 1000 mol/s and a 30 % CO2 (molar basis), which is representative of steel plants. Reduced models, derived from rigorous CFD simulations of membrane modules, are utilized to enhance the efficiency of the optimization process. The reduced model includes specific input variables such as inlet flow rate, retentate and permeate pressures, and inlet CO2 concentration; while the CO2 recovery and purity in the permeate side are considered as output variables. In this way, we exploit the information from the CFD simulations in the superstructure, aiding in the selection of the optimal configuration for the multi-stage membrane process. The results underscore the efficiency of a multi-stage membrane design, showing capture costs around 45 $/t-CO2.

Pedrozo, Hector A.↗
DOE OSTI2022

Midfidelity model verification for a point-absorbing wave energy converter with linear power take-off

In the preliminary design stage of a wave energy converter (WEC), researchers need fast and reliable simulation tools. High-fidelity numerical models are usually employed to study the wave-structure interaction, but the computational cost is demanding. As an alternative, midfidelity models can provide simulations in the order of real time. In this study, we operate Uppsala University’s WEC in a relatively mild sea state and model it using WEC-Sim. The model is verified based on OpenFOAM simulations. To analyze the ability of the midfidelity model to capture WEC dynamics, we investigate the system separately with 1, 2, and 3 degrees of freedom. We examine the contribution of viscous phenomena, and study both linear and weakly nonlinear solutions provided by WEC-Sim. Our results indicate that the viscous effects can be neglected in heave and surge motion, but not for pitch. We also find that the weakly nonlinear WEC-Sim solution successfully agrees with the computational fluid dynamics, whereas the linear solution could suggest misleading results.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Application of GOTHIC to Groundwater Transport Analysis - 20152

Migration of pollutants and hazardous wastes, potentially containing radioactive isotopes, via groundwater transport is a concern at most waste cleanup sites. Predictive analysis can be used to evaluate mitigating actions intended to minimize impact on the environment and public exposure. GOTHIC is a multipurpose thermal hydraulics code that is used extensively in the nuclear industry for design, licensing and operation evaluations. It combines the capabilities of typical one-dimensional system codes and the essential features of Computational Fluid Dynamics (CFD) codes for three-dimensional analysis. There are other codes that are specifically developed for groundwater transport analysis and the results presented here are consistent with prior analyses. However, GOTHIC has some unique features that offer advantages for applications related to nuclear waste. Most importantly, it has been developed and maintained under a Quality Assurance program in compliance with the requirements of 10CFR50 Appendix B [2] and applicable portions of ASME NQA-1 [3] since 1995. Available GOTHIC capabilities that make the code especially useful for groundwater transport of nuclear materials include: - Tracking of any number of tracer elements for contaminants and other species of interest; - Radioactive decay and progeny of tracer elements; - Adsorption/desorption of tracer elements; - Tracking of any number of dissolved gases; - Release and absorption for dissolved gases; - Vapor phase tracking; - Non-Newtonian fluid modeling. The general porous body modeling approach makes GOTHIC well suited to groundwater transport analysis. The multi-region modeling approach used by GOTHIC simplifies model construction for regions of varying hydrologic characteristics and focuses the computational effort on regions of particular interest while simultaneously capturing the macroscopic response and any feedback effects across the larger domain. The applicability of GOTHIC to groundwater transport applications is demonstrated by comparing code results with available analytic or semi-analytic solutions for groundwater behavior. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
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↗
DOE OSTI2024

Novel Full-Ceramic Multi-Tubular Membrane Systems for Pre-Combustion CO2 Capture with Simultaneous H2 Production: Fabrication, Performance Testing, and 3D CFD Modeling

Inorganic membranes show promise for application in pre-combustion CO2 capture with simultaneous H2 production. State-of-the-art systems for use under high temperature and pressure conditions consist of multiple membrane tube bundles prepared in a "candle-filter" configuration, in which the membrane tubes are open at one end and sealed at the other. This configuration is used for practical reasons, specifically the need to minimize potential problems due to thermal expansion mismatch, at high temperatures, between the ceramic tube bundle and the steel housing. The primary technical problem with the candle-filter configuration for use in commercial-scale installations is the inability to purge the permeate side (typically the tube side), a feature that is crucial for high H2 recovery. In this study, we fabricated dual-end open, commercial-size ceramic multiple-tube bundles made of zeolite, palladium (Pd), and carbon molecular sieve (CMS) membranes that enable permeate-side (tube-side) purge for gas separation applications. Experimental gas separation data with these membrane bundles under harsh operating conditions (temperatures up to 350 and pressures up to 800 psig), to be presented at the meeting, manifest excellent performance. Parallel to the membrane bundle construction and testing efforts, we have also developed a detailed 3D CFD modeling package using COMSOL Multiphysics software to gain more insight into the effect on the H2 purity and recovery of the detailed geometry of the multi-tubular membrane system, including the number of tubes used, their dimensions, and placement in the bundle, as well as the number, type, and positioning of internal baffles and other flow-enhancement accessories. The CFD package is validated with experimental data from different systems (1-tube, 3-tube, and 19-tube bundles), and shows high accuracy in predicting the experimental results (<5 % error in all cases). The results of our study show that the detailed internal geometry of these multi-tubular membrane systems has a considerable impact on the performance of the system as the flow maldistribution within the shell-side can substantially decrease (>40%) the H2 recovery.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

Coupled Microbial-Conversion and Computational-Fluid-Dynamics (CFD) Models for Butanediol Production in Micro-Aerated Reactors

Microbial conversion of substrates to macromolecules has been widely used in the synthesis of value-added products in pharmaceutical and biotechnology industries. These bioreactions are also being investigated in the production of low-value commodities such as biofuels [1]. Gas-liquid mass-transfer and transport-reaction coupling are important challenges when designing and scaling up these reactor systems. Experiments in wellmixed small-scale reactors have enabled characterization of microbial reactivity, while their coupling with macroscale transport remains relatively unexplored. In this work, we use a coupled metabolic-CFD model to study the action of a genetically engineered microbe Zymomonas mobilis [2] on sugars to produce 2,3-Butanediol (BDO). BDO is an important hydrocarbon intermediate that can be catalytically upgraded to several fuels and chemicals [3]. An important aspect to this particular microbial conversion is the need for micro-aerated environments as opposed to traditional aerobic fermentation. Slight variations in oxygen concentration can result in competing reaction pathways that disable BDO production. Hence, gas-liquid mass transfer and transport need to be optimized in large-scale reactors to maximize BDO production, for which CFD is a valuable tool. The aerobic-fermentation CFD model previously developed by the authors [5] for simulating bubble-column and airlift reactors at scale was used in this study. The Reynolds-averaged mass, momentum and energy transport equations for interpenetrating gas and liquid phase are solved in this model along with the transport and interphase mass transfer of oxygen. Our previous work used a phenomenological model for microbial oxygen uptake that neglected microbial growth and other reaction pathways. In this work, a detailed metabolic model enabled prediction of product formation and inhibition pathways. In order to manage computational cost, we used a subcycling technique [6] that takes advantage of the clear separation in transport (~ 200 sec) and reaction (~ 2-3 hours) timescales. The CFD model is first solved to steady state, after which the metabolic model is advanced at every cell in the computational domain using the local oxygen concentration. The CFD model is then run to achieve a new steady state that provides a new oxygen distribution for the metabolic model. This process, where reaction and fluid updates are interleaved together, is iterated until reactants are completely exhausted. This work will examine the performance of different reactor designs such as bubble column and airlift reactors at scale (250-500 m3). Oxygen mass-transfer coefficient and distribution are critically analyzed among reactors, and optimization studies pertaining to aeration is presented. Furthermore, it has been observed in experiments that high BDO production may be achieved by manipulating the aerobic environment over the course of reaction, such that oxygen concentration is high during the growth phase, and very low as sugar is depleted. This characteristic will be addressed by our simulations for which a timedependent scheduling strategy for aeration is presented that maximizes BDO production. [1] Humbird, D., Davis, R., and McMillan, J., Aeration costs in stirred-tank and bubble column bioreactors, Biochemical Engineering Journal, 127, 161—166, 2017 [2] Yang, S., Mohagheghi, A., Franden, M. A., Chou, Y.-C., Chen, X., Dowe, N., Himmel, M. E., and Zhang, M., Metabolic engineering of zymomonas mobilis for 2, 3-butanediol production from lignocellulosic biomass sugars. Biotechnology for biofuels, 9(1):189, 2016 [3] Kim, S. J., Sim, H. J., Kim, J. W., Lee, Y. G., Park, Y. C., and Seo, J. H., Enhanced production of 2,3-butanediol from xylose by combinatorial engineering of xylose metabolic pathway and cofactor regeneration in pyruvate decarboxylase-deficient Saccharomyces cerevisiae. Bioresource Technology, 245:1551–1557, 2017 [4] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Impact of Flow Configurations on Response Time and Data Quality in Real-Time, In-Line Fourier Transform Infrared (FTIR) Monitoring of Viscous Flows

The real-time, in-line monitoring of continuous flow concentrations is widely conducted via infrared (IR) spectrometry by using a flow cell connected to a reactive flow stream. For protective purposes, the IR sensor tip is typically offset from the flow. This offset can cause the formation of a stagnant boundary layer above the sensor, especially when dealing with high-viscosity fluids. As a result, the IR signal response time is often controlled by the slow diffusional exchange of fluid in the boundary layer, as confirmed via 2D computational fluid dynamics (CFD) simulations. We evaluated several flow configuration modifications in a typical IR flow cell in order to identify the changes to the flow dynamics that enable improved response times with minimal changes to the cell configuration: the use of (i) vertical flow, where the standard horizontal flow over the sensor is redirected to contact vertically with the sensor, (ii) a static mixer to create radial flow momentum above the IR sensor, and (iii) horizontal or vertical nozzles to direct the flow toward the IR sensor. The vertical flow configuration did not show any significant improvement over the standard horizontal flow configuration. However, the static mixer, horizontal nozzle, and vertical nozzle configurations all resulted in markedly improved response times and signal quality, albeit at the expense of a higher pressure drop across the flow cell. These results point toward straightforward, user-accessible modifications of in-line IR flow cells that result in significant improvements in signal stability and acquisition times.

42 ENGINEERING↗
DOE OSTI2020

Optimization of a Cyclone Using Multiphase Flow Computational Fluid Dynamics

The U.S. Department of Energy National Energy Technology Laboratory's (NETL) 50 kW th chemical looping reactor (CLR) has an underperforming cyclone, which was designed using empirical correlations. To improve the performance of this cyclone using computational fluid dynamics (CFD)-based modeling simulations, four critical design parameters including the vortex tube radius and length, barrel radius, and the inlet width and height were optimized. Here, NETL's open source multiphase flow with interphase exchange (MFiX) CFD code has been used to model a series of cyclones by systematically varying the geometric design parameters. To perform the optimization process, the surrogate modeling and sensitivity analysis followed by the optimization capability in nodeworks was used. The basic methodology for the process is to employ a statistical design of experiments (DOE) method to generate sampling simulations that fill the design space. Corresponding CFD models are then created, executed, and postprocessed. A response surface is created to characterize the relationship between input parameters and the quantities of interest (QoI). Finally, the CFD-surrogate is used by an optimization method to find the optimal design condition based on the objective and constraints prescribed. The resulting optimal cyclone has a larger diameter and longer vortex tube, a larger diameter barrel, and a taller and narrower solids inlet. The improved design has a predicted pressure drop 11 times lower than the original design while reducing the mass loss by a factor of 2.3.

42 ENGINEERING↗
DOE OSTI2022

Computational Fluid Dynamics Simulations to Predict Oxidation in Heat Recovery Steam Generator Tubes

Heat Recovery Steam Generators (HRSGs) are widely used across United States in combined cycle power plants to recover waste heat from the gas turbine (GT). HRSGs are used either to generate electricity or to produce process steam for industrial applications. The primary components of HRSG consists of a duct and a heat exchanger (HX). It is known across the power industry that the high temperature oxidation and ensuing exfoliation problem is a major cause for the damage of HX materials of HRSG. Alloys and/or coatings that can prevent or mitigate oxidation are very expensive, therefore they must be used or applied on the select regions of the HX tubes where the tendency of oxide formation is the highest. The main goal of this project is to identify such regions through Computational Fluid Dynamics (CFD) simulations. Therefore, in this work, we developed a CFD framework using commercial code StarCCM+ for the prediction of the fluid flow and heat transfer in a HRSG and associated oxidation inside the tubes of the HX. The developed CFD framework was verified and validated with experimental data before deployment. We also developed an innovative method to model the effect of the fins on the heat transfer and the pressure drop using a porous media model (PMM) approach to keep the mesh size within reasonable limits. After validation, we performed high-fidelity CFD simulations of a real-scale HRSG using the PMM, with High Performance Computing (HPC) resources of ORNL. From the simulation results, we acquired oxide thickness maps for all the tubes of the select HX sections of HRSG prone to oxidation. These oxide maps can inform regions of the HX tubes that requires oxide-resistant coatings, thereby guiding engineers for cost-efficient manufacturing of the HX that can combat oxidation in HRSGs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-Temperature Gas-Cooled Pebble-Bed Reactors Running In And Transient Modeling Capabilities Demonstration

This study presents a comprehensive benchmarking and verification effort of several thermal-hydraulic and multiphysics capabilities for high-temperature gas-cooled reactor (HTGR) applications. The first part of this effort focuses on the running-in verification of Griffin's multiphysics capabilities, specifically for simulating the evolution of Pebble Bed reactor cores from startup to equilibrium. In the absence of validation data, code-to-code comparisons are conducted with Kugelpy, showing good agreement for key quantities like maximum power density and fresh core k-eigenvalue predictions. However, discrepancies in equilibrium core predictions suggest potential issues with cross sections, underscoring the need for further refinement and evaluation. The HTTF system analysis code benchmark involves RELAP5-3D, SAM, and GAMMA+ to assess their predictive capabilities for HTTF behavior under both normal operation and pressurized conduction cooldown (PCC) transient conditions. While there is good agreement in predicting major parameters such as coolant temperature, solid temperature, and flow distribution, discrepancies in transient behavior highlight differences in modeling approaches, nodalizations, and heat transfer models. The HTTF lower plenum CFD benchmark employs nekRS to simulate flow mixing phenomena, successfully capturing relevant flow physics and demonstrating mesh independence in complex geometries. Preliminary results suggest a relatively uniform temperature field but significant unsteadiness in the flow, requiring time-averaging analyses. The GPBR200 system analysis code benchmark uses SAM's core channel and porous media models, incorporating an RCCS loop for decay heat removal. During steady-state and transient conditions, including protected de-pressurized and pressurized loss of forced cooling (DLOFC and PLOFC), both models show good agreement in predicting temperature profiles and key parameters. Notably, while the core channel model underpredicts convective heat transfer effects, both models maintain temperatures well below the TRISO fuel safety limit. These benchmarking efforts collectively enhance the predictive capabilities of the tools used in HTGR design and safety analysis, guiding developments to improve their accuracy and applicability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Understanding flow dynamics in membrane distillation: Effects of reactor design on polarization

Optimization and design of full-scale membrane distillation (MD) systems usually require Sherwood and Nusselt correlations that are developed from lab-scale systems. However, entrance effects in lab-scale systems can significantly impact heat, mass and momentum transfer in the reactor, therefore affect the accuracy of the developed experimental Sherwood and Nusselt correlations. Here, Computational Fluid Dynamics (CFD) simulations using OpenFOAM are performed to understand the effects of right-angled bends and inlet design on flow dynamics, temperature and concentration polarization in MD systems. Simulation results show that the presence of right-angled bends and inlets with sudden expansions lead to the formation of Dean vortices. Dean vortices enhance perpendicular mixing in MD systems and reduce both temperature and concentration polarization. Temperature and concentration polarization coefficients in MD systems with right-angled bends and inlets with sudden expansions vary significantly for the same volumetric flow rate. Our studies show that lab-scale systems with the same volumetric flow rate but different designs lead to significantly different Nusselt and Sherwood correlations. Here, this study demonstrates the importance of CFD-informed design of lab-scale systems to minimize entrance effects and suppress Dean vortices for consistent model development and calibration across multiple scales.

42 ENGINEERING↗
DOE OSTI2026

Comparison of URANS and LES predictions for the open phase of the OECD NEA CSNI fluid structure interaction CFD benchmark

The OECD NEA CSNI WGAMA CFD Task Group ran a benchmark in 2020 and 2021 to assess the predictive capabilities of coupled fluid structure interaction (FSI) CFD analysis methods. This paper presents the predictions made for the open phase of the benchmark using URANS and LES turbulence modelling approaches, and a comparison of the results to the experimental data. The benchmark comprised a channel containing two inline cylinders in cross-flow. The cylinders were fixed at one end, free at the other, and had measured resonant frequencies and damping properties. The URANS modelling used ANSYS Fluent 2-way coupled to ANSYS Mechanical. The LES modelling used Nek5000, 1-way coupled to Diablo. Comparisons with cross-channel velocity profiles are presented, both for the mean flow and its RMS. Comparisons are also made to the frequency spectra for point measurements of fluid velocity and pressure, and for the accelerations of the free end of each cylinder. URANS predicts the average velocity profiles relatively well, and is able to predict the velocity and acceleration spectra at the shedding frequency. However, the frequency content at the 4th harmonic of the shedding frequency is low in the URANS flow fields, and so does not excite accelerations at the resonant frequency of the cylinders. LES makes better predictions of the average profiles, and the velocity spectra agree well at both the shedding frequency and at higher frequencies. In conclusion, the 1-way coupled LES results show good agreement for acceleration spectra.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Model development for flash boiling spray and validations with isooctane, hexane, ethanol and their binary mixtures

The objective of this study is to develop a comprehensive model for spray atomization under the consideration of flash boiling, which includes nucleation, bubble growth, and droplet breakup. Although flash boiling has been previously studied, there is still no well-established analytical and numerical model of their mechanisms, or general guidelines on the implementation of this atomization strategy. In this study, detailed formulations are elaborated for the unified spray atomization model under both non-flash and flash boiling conditions. Next, the model was implemented into CFD software and 3-D simulations were performed for model validations. Two fuel blends are tested: ethanol-isooctane blends and hexane-isooctane blends. Simulation results were compared with the experimental measurements conducted using two methodologies, DBI (Diffuse Backlight Imaging) system for spray images captured by a high-speed camera, and a PDA (Phase Doppler Anemometry) system for droplet size measurement during the spray injection process. It was found that the current flash boiling model can accurately capture the spray characteristics under different environment conditions, such as the spray plume interactions and liquid penetration. The averaged Sauter mean diameter (SMD) calculations match the measurement sufficiently well. The spray structures for both single- and multi-component fuels during the injection process are well represented by current model.

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