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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

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 OSTI2022

Quantifying transport and electrocatalytic reaction processes in a gastight rotating cylinder electrode reactor via integration of Computational Fluid Dynamics modeling and experiments

Understanding the complexity of the multiple processes of mass, momentum, charge, and heat transport, and how these affect reaction kinetics at the electrode/electrolyte interface is one of the major challenges in the field of energy and catalysis. The rapid and rational scale-up of electrocatalytic systems to industrial scales require a detailed understanding of nonlinear transport-reaction processes, accessible only through the building of multi-physics models that capture with high fidelity the complexity of real-world devices. The gastight rotating cylinder electrode (RCE) reactor is a promising lab-scale tool that can decouple transport from intrinsic kinetics to generate data for first-principle models useful in the design of industrial, electrochemical reactors. Computational Fluid Dynamics (CFD) studies have previously been used to investigate the bulk flow in RCE reactors for simple corrosion and electroplating processes. However, the quantification of changes in local concentration within the viscous layer where catalysis takes place requires capturing the correct flow conditions inside the hydrodynamic boundary layer near the surface of the electrode. Further, this requires simulations with spatial resolution in the nm and μm scale and temporal resolutions between ms and s scales that are similar to the timescales for reactions on the electrode surface. In this study, experimental electrocatalysis is combined with CFD modeling to elucidate and parameterize the hydrodynamics in a gastight RCE reactor. CFD simulations of the electrochemical ferricyanide reduction reaction under mass transport limited conditions are used to evaluate the validity of the CFD model parameters by comparing calculated dimensionless mass transport descriptors to dimensionless correlations obtained experimentally. Justifications for assumptions and details of the simulation methods used in this study are presented to provide a detailed understanding of the effect that each model parameter has on the ability to accurately simulate electrocatalysis in RCE systems. The simulation methodology reported here is a first step towards the development of multi-scale models for the study of transport dependent electrocatalytic processes, such as the electrochemical transformation of CO 2 to fuels and chemicals.

42 ENGINEERING↗

DOE OSTI2024

Qualification of Mixing Criteria by Computational Fluid Dynamics Modeling for the 325 Building Stack Revision

Additional ventilation capacity has been designed for the 325 Building filtered exhaust stack system. The four (4) existing main facility exhaust fans are past the end of their useful life. The fans are being replaced to provide additional exhaust capacity for future growth and to provide a more robust system. Stack operations will involve running various fan combinations at any given time. The air monitoring system of the existing stack previously was found to comply with the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard. Full-scale, three-dimensional computational fluid dynamics (CFD) modeling was used to evaluate the modified four-fan system for compliance with the ANSI/HPS N13.1-2021 standard, which essentially is equivalent in mixing requirements to the ANSI/HPS N13.1-1999 standard (and ANSI/HPS N13.1-2011). The four mixing criteria evaluated are 1) flow angle, 2) velocity, 3) gas tracer, and 4) particle tracer. In addition to the evaluating the modified four-fan system a temporary single fan stack configuration was also evaluated with CFD modeling. The temporary stack is planned to be used while the four-fan system is being modified. Modeling of the modified four-fan design and temporary ductwork showed that flow angles, velocity uniformity, gas tracer, and particle tracer were acceptable.

42 ENGINEERING↗

DOE OSTI2022

Qualification of ANSI/HPS N13.1-2011 Mixing Criteria by Computational Fluid Dynamics Modeling for the 3430 Building Fan Addition and Increased Ventilation Capacity

Additional ventilation capacity has been designed for the 3430 Building filtered exhaust stack system. The updated system will increase the number of fans from two to three and include new ductwork with a larger diameter to integrate the new fan into the existing stack. Stack operations will involve running various fan combinations at any given time. The air monitoring system of the existing two-fan stack previously was found to comply with the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard. Full-scale, three-dimensional computational fluid dynamics (CFD) modeling was used to evaluate the modified three-fan system for compliance with the ANSI/HPS N13.1-2011 standard, which essentially is equivalent to the ANSI/HPS N13.1-1999 standard. The four mixing criteria evaluated are 1) flow angle, 2) velocity, 3) gas tracer, and 4) particle tracer. Benchmarking of the CFD modeling methodology showed good agreement with previous testing used to qualify the stack, and modeling of the existing two-fan system showed good agreement with test data collected from the 3430 Building stack. Modeling was performed to develop a suitable three-fan design. Initial modeling of the three-fan design and basic ductwork showed that flow angles and velocity uniformity were acceptable; however, the gas tracer and particle tracer mixing results were not acceptable. To meet ANSI/HPS N13.1-2011 criteria, an air blender was added to the stack design.

42 ENGINEERING↗

DOE OSTI2022

Qualification of ANSI/HPS N13.1-2011 Mixing Criteria by Computational Fluid Dynamics Modeling for the 3430 Building Fan Addition and Increased Ventilation Capacity

42 ENGINEERING↗

DOE OSTI2022

Transient behavior of drift and ionization in atmospheric pressure nitrogen discharge

The fluid models are frequently used to describe a non-thermal plasma such as a streamer discharge. The required electron transport data and rate coefficients for the fluid model are parametrized using the local field approximation (LFA) in first order models and the local-mean-energy approximation (LMEA) in second order models. We performed Monte Carlo simulations in Nitrogen gas with step changes in the E/N (reduced electric field) to study the behavior of the transport properties in the transient phase. During the transient phase of the simulation, we extract the instantaneous electron mean energy, which is different from the steady state mean electron energy, and the corresponding transport parameters and rate coefficients. Our results indicate that the mean electron energy is not a suitable parameter for mobility/drift of electrons due to big difference in momentum relaxation and energy relaxation. Furthermore, the high energy threshold rates such as ionization show a strong correlation to mean electron energy. In second order models where the energy-balance equation is solved, we suggest that it would rather be appropriate to use the local electric field to find electron drift velocity in gases such as Nitrogen and the local mean electron energy to determine the ionization and excitation rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Combustion Kinetics Model Development & Fluid Property Experimental Investigation For Improved Design Of Supercritical CO 2 Power Cycle Components

Supercritical carbon dioxide (sCO 2 ) cycles are being investigated for the future of power generation and will contribute to a carbon-neutral future to combat the effects of climate change. These direct-fired closed cycles will produce power without adding significant pollutants to the atmosphere. For such cycles to be efficient, they will need to operate at significantly higher pressures (e.g., 300 atm for Allam Cycle) than existing systems (typically less than 40 atm). There is limited knowledge on combustion at these high pressures and with a high dilution of carbon dioxide. Also, various experimental and computational investigations and model developments have been performed by the University of Central Florida (UCF), Embry-Riddle Aeronautical University (ERAU), and Stanford University (S.U.) to improve the current knowledge base and support the design and development of sCO 2 combustors. This project's technical aspects include chemical kinetics development, fundamental sCO 2 combustion, combustion model and sub-model development, supercritical fluid injection characterization, and heat transfer characterization.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2025

Multiphase computational fluid dynamics modeling of reacting flows in absorption columns for carbon capture

First-principles derived computational fluid dynamics (CFD) simulations have been proposed as a fundamental tool for investigating solvent-based CO 2 absorption in packed columns due to their ability to accurately represent the underlying nonlinear, multiscale dynamics. Numerous studies have previously utilized such CFD simulations to investigate hydrodynamics of columns with structured and random packings by assessing the key hydrodynamic metrics such as the interfacial and wetted areas. While mapping such metrics for different conditions is essential to the optimization of absorption columns, it is not sufficient, as the CO 2 capture rate depends also on the coupled, nonlinear dynamics from the underlying chemical reaction kinetics, thermodynamics, and heat-transfer rates. In this work, we present detailed CFD simulation results augmented by incorporating the effects of interfacial physical mass transfer of CO 2 , heat release from chemical reaction kinetics, and thermophysical property variations from resulting temperature gradients. We demonstrate the applicability of the proposed approach in numerically assessing the performance of packed columns by evaluating key hydrodynamic quantities, CO 2 absorption rates, and temperature rise in a reference column with packings that are structurally similar to the Sulzer Mellapak™ 250.Y packing, for different solvent inflow velocities and temperatures. Predictions from simulation results are found to be consistent with the trends in experimental observations from the literature, suggesting that the predictive capabilities of the simulation framework can be leveraged to guide the future development of absorber-column designs and optimized process flowsheets.

Absorption columns↗

DOE OSTI2023

Methodology for Thermodynamic Analysis Coupled with Computational Fluid Dynamics Modeling for Casting a Novel Aluminum–Cerium Alloy

In this paper, we present the results of computational fluid dynamics (CFD) analysis to assess castability, porosity, molten metal fluidity and other technological properties of a new Al-Ce alloy. A thermodynamic analysis of a new Al-Ce alloy is done to obtain the physical properties as a function of temperature across both solid and liquid phases. These properties are then used to build the CFD of model the full casting process from initial pouring through to final solidification of the part, here an example of a heavy duty mor mount is used. While several excellent commercial CFD codes exists this process shows that CFD can be used to assess the capability of the alloy to properly fill the mold, as well as give predictions where scattered porosity or large-scale defects may occur in the casting. Further, unlike the commercially available software (e.g., ProCAST, SOLIDCast , MAGMASOFT®) the complex 3D-analysis of the stress / strain fields in cast parts is not performed at this time. However, the availability of free software for assessing the required thermodynamic / thermo-physical properties of new alloys (OpenCALPHAD) and CFD codes such as OpenFOAM® makes the developed option attractive and economical, especially for the analysis of new Al-Ce alloys, for which the available data does not exist.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Revisiting the empirical particle-fluid coupling model used in DEM-CFD by high-resolution DEM-LBM-IMB simulations: A 2D perspective

The work investigates the applicability of the unresolved Computational Fluid Dynamics and Discrete Element Method (CFDDEM) technique based on empirical equations for fluid-particle coupling. We first carry out a series of representative volume element simulations using the high-resolution particle-resolved Lattice Boltzmann method and Discrete Element Method (LBMDEM) coupled by an Immersed Moving Boundary (IMB) scheme. Then, we compare the results obtained by both LBMDEM and empirical equations used in unresolved CFDDEM with analytical solutions. It is found that the existing empirical equations used in solving fluid-particle interactions in 2D CFDDEM fail to accurately calculate the hydrodynamic force applied to solid particles. The underlying reason is that the existing empirical models are obtained based on 3D experimental results and thus are not applicable to 2D problems. Based on the simulation results, a new drag coefficient model is then proposed. The estimated drag forces using the new model are compared favourably with the simulated ones, indicating the good performance of the proposed model.

42 ENGINEERING↗

DOE OSTI2022

Catastrophic Cooling in Superwinds. III. Nonequilibrium Photoionization

Observations of some starburst-driven galactic superwinds suggest that strong radiative cooling could play a key role in the nature of feedback and the formation of stars and molecular gas in star-forming galaxies. These catastrophically cooling superwinds are not adequately described by adiabatic fluid models, but they can be reproduced by incorporating nonequilibrium radiative cooling functions into the fluid model. In this work, we have employed the atomic and cooling module maihem implemented in the framework of the flash hydrodynamics code to simulate the formation of radiatively cooling superwinds as well as their corresponding nonequilibrium ionization (NEI) states for various outflow parameters, gas metallicities, and ambient densities. We employ the photoionization program cloudy to predict radiation- and density-bounded photoionization for these radiatively cooling superwinds, and we predict UV and optical line emission. Our nonequilibrium photoionization models built with the NEI states demonstrate the enhancement of C iv, especially in metal-rich, catastrophically cooling outflows, and O vi in metal-poor ones.

Cooling flows↗

DOE OSTI2022

Fast estimation of reaction rates in spherical and non-spherical porous catalysts

Here we present a methodology for modeling multi-step reaction rates in porous catalyst particles for use in CFD-DEM and two fluid models. Single-step effectiveness factors based on a Thiele modulus, while useful, cannot accurately capture the cascading reaction systems common in high temperature vapor-phase chemical reactors like fluidized catalytic cracking units and catalytic biomass fast pyrolysis systems. Instead, multi-step effectiveness vectors derived from steady-state solutions to the governing reaction-diffusion equations are needed. Solutions for various catalyst shapes are presented, including spheres, cylinders, and prisms. Computational challenges inherent in repeated evaluation of reaction rates with diffusion limitations are discussed, and an efficient implementation based on pre-computed lookup tables is proposed and demonstrated on a simulation of a fluidized bed reactor. Open-source code is provided for the compilation of reaction rate tables for use in ODE, DEM, and two-fluid models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

The MFiX Particle-in-Cell Method (MFiX-PIC) Theory Guide

MFiX (Multiphase Flow with Interphase eXchanges) is an open-source multiphase flow solver developed at the National Energy Technology Laboratory. Within the code, users have access to a single phase or interpenetrating continua-based multiphase two-fluid model (TFM), a discrete element model (DEM), and a particle-in-cell model (PIC). TFM, DEM, and PIC can all be used to create multiphase simulations that include hydrodynamics, chemical reactions, and heat transfer.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Multistage Surface-Heated Vacuum Membrane Distillation Process Enables High Water Recovery and Excellent Heat Utilization: A Modeling Study

Surface-heated membrane distillation (MD) enhances the energy efficiency of desalination by mitigating temperature polarization (TP). However, systematic investigations of larger scale, multistage, surface-heated MD system with high water recovery and heat recycling are limited. Here, we explore the design and performance of a multistage surface-heated vacuum MD (SHVMD) with heat recovery through a comprehensive finite difference model. In this process, the latent heat of condensation is recovered through an internal heat exchanger (HX) using the retentate from one stage as the condensing fluid for the next stage and an external HX using the feed as the condensing fluid. Model results show that surface heating enhances the performance compared to conventional vacuum MD (VMD). Specifically, in a six-stage SHVMD process, 54.44% water recovery and a gained output ratio (GOR) of 3.28 are achieved with a surface heat density of 2000 W m –2 , whereas a similar six-stage VMD process only reaches 18.19% water recovery and a GOR of 2.15. Mass and energy balances suggest that by mitigating TP, surface heating increases the latent heat trapped in vapor. The internal and external HXs capture and reuse the additional heat, which enhances the GOR values. We show for SHVMD that the hybrid internal/external heat recovery design can have GOR value 1.44 times higher than that of systems with only internal or external heat recovery. Furthermore, by only increasing six stages to eight stages, a GOR value as high as 4.35 is achieved. The results further show that surface heating can reduce the energy consumption of MD for brine concentration. As a result, the multistage SHVMD technology exhibits a promising potential for the management of brine from industrial plants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Drift-ordered fluid vorticity equation with energy consistency

Although drift-ordered fluid models are widely applied in tokamak edge turbulence simulations, the models used are acknowledged not to conserve energy or even electrical charge. The present paper aims to remove many of the existing pitfalls in drift-fluid models, however, with the objective of finding a solution simple enough to be implemented in numerical applications. Our main result is an improved version of the drift-Braginskii equations involving a generalized vorticity function. In the new drift-Braginskii system, the quasi-neutrality condition translates into a transport equation for a generalized vorticity, expressed in conservation form, and related to the total mass-weighted circulation. It is found that kinetic energy conservation can be achieved if the polarization flow is defined recursively. In conclusion, the resulting model conserves the kinetic energy associated with E×B and diamagnetic flows and retains the associated perpendicular kinetic energy flux.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

The Effect of Spatially Varying Collision Frequency on the Development of the Rayleigh–Taylor Instability

Abstract The Rayleigh–Taylor (RT) instability is ubiquitously observed, yet has traditionally been studied using ideal fluid models. Collisionality can vary strongly across the fluid interface, and previous work demonstrates the necessity of kinetic models to completely capture dynamics in certain collisional regimes. Where previous kinetic simulations used spatially and temporally constant collision frequency, this work presents five-dimensional (two spatial, three velocity dimensions) continuum-kinetic simulations of the RT instability using a more realistic spatially varying collision frequency. Three cases of collisional variation are explored for two Atwood numbers: low to intermediate, intermediate to high, and low to high. The low-to-intermediate case exhibits no RT instability growth, while the intermediate-to-high case is similar to a fluid-limit kinetic case with interface widening biased toward the lower-collisionality region. A novel contribution of this work is the low-to-high collisionality case that shows significantly altered instability growth through an upward movement of the interface and damped spike growth due to increased free-streaming particle diffusion in the lower region. Contributions to the energy flux from the non-Maxwellian portions of the distribution function are not accessible to fluid models and are greatest in magnitude in the spike and regions of low collisionality. Increasing the Atwood number results in greater RT instability growth and reduced upward interface movement. Deviation of the distribution function from Maxwellian is inversely proportional to collision frequency and concentrated around the fluid interface. The linear phase of RT instability growth is well described by theoretical linear growth rates accounting for viscosity and diffusion.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Correlating Impacts of Injected Fuels on Carbon Emissions in Blast Furnace with Computational Fluid Dynamics Modeling

A major challenge for steelmaking is the reduction of CO 2 emissions. In this regard, the blast furnace (BF) is critical due to the high associated CO 2 levels. This investigation assesses the impact of tuyere‐injected fuels on BF CO 2 emissions. Specifically, computational fluid dynamics results obtained previously at Purdue University Northwest are analyzed to obtain CO 2 emissions when natural gas (NG), syngas, hydrogen, or hydrogen/NG are injected. CO 2 emissions are compared with those produced when 95 kg of NG/thm is injected. Among these scenarios, the largest CO 2 reduction occurs when 102 kg of syngas/thm (COG feedstock #1) is injected at 973 K, reducing CO 2 by 190.6 kg thm −1 . The largest CO 2 reduction obtained with NG occurs when 130 kg thm −1 is injected at 600 K, reducing emissions by 65 kg thm −1 . H 2 injection also reduces CO 2 , but requires careful adjusting to reach stable operation. For instance, injecting 35 kg of H 2 /thm reduces CO 2 by 52 kg thm −1 . Increasing gaseous injection rates can significantly reduce CO 2 emissions, with fuel preheating providing an addendum, but high injection rates can lead to unstable operation. Furthermore, results show a correlation between CO 2 emissions and average temperature of shaft region for multiple fuels and injection conditions.

Metallurgy & Metallurgical Engineering↗