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NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Material Response↗
NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO) [1,2,3]. PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) [4] CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) [5] program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield [6]. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem [7]. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Thermal Protection Systems↗
NASA NTRSDate not supplied

An Ensemble Investigation of the Causes for Regional Air-Quality Model Critical Load Exceedances Prediction Variability in European and North American Domains Using Diagnostics From Phase 4 of the Air Quality Model Evaluation International Initiative

We summarize tentative findings from multi air quality model ensembles for the years 2009 and 2010 in Europe (EU), and 2010 and 2016 in North America (NA), under AQMEII-4. The model predictions of sulphur and nitrogen deposition were used to estimate exceedances of critical loads for acidification and eutrophication, to show the extent to which the ensemble members agree in the magnitude and the trend of ecologically meaningful impacts. Model exceedance variability was analyzed using AQMEII-4 diagnostics. Evaluation against concentration and wet deposition observations, coupled with these diagnostics, identified specific process representations as the causes for variability between model predictions and for reduced model performance. All models predicted reductions in ecosystem acidification impacts in North America between the years 2010 and 2016, in accord with SO2 emissions reduction legislation which started in 2010 (SO2 SIP) However, all models in EU and NA domains had net negative biases for wet deposition of sulphur and nitrogen relative to observations. The wet S deposition average mean bias for the NA ensemble was -0.17 eq ha-1 d-1, and for the EU ensemble -1.15 eq ha-1 d-1. The NA daily wet deposition average mean bias for NH4+ was -0.37 eq ha-1d-1; EU -1.19 eq ha-1 d-1. The daily NA wet NO3- deposition average mean bias was -0.24 eq ha-1d-1; EU -0.69 eq ha-1 d-1. The members of the ensemble diverged (factor of 10) in their North American predictions for Ndep and consequently their eutrophication exceedances. The models with the highest eutrophication predictions also predicted the highest levels of gas-phase ammonia dry deposition (standard deviation of ammonia dry deposition flux across ensemble members was larger than the ensemble average). These models also had negative biases of predicted ammonia concentrations; average mean biases of -0.63 (satellite NH3) and -0.85 ppbv (surface NH3) compared to ensemble averages of -0.30 and -0.34 ppbv. Diagnostics showed that these differences resulted from the manner in which bidirectional ammonia fluxes were parameterized within these models. The second largest source of NA eutrophication prediction variability were models with positive biases in particulate ammonium and nitrate concentrations, and higher particle nitrogen deposition levels ( particle ammonium concentration bias +0.35 ug m-3; ensemble bias +0.15 ug m-3). We believe two factors may have led to these latter overestimates: higher levels of fine mode particle nitrate formation compared to other models (due to the use of an inorganic heterogeneous chemistry algorithm which did not take base cation chemistry into account), and updates to particle dry deposition velocities carried out in the absence of concurrent updates to wet scavenging algorithms. The relative importance of dry gas, dry particulate, and wet deposition towards total sulphur and nitrogen deposition totals differed between EU and North American domains, though all models had negative biases in wet deposition as noted above. Parallel and subsequent work suggests that multiphase hydrometeor scavenging may improve model wet deposition performance. An increased research focus is recommended for four model processes: multiphase hydrometeor scavenging, ammonia bidirectional fluxes, base cation chemistry and emissions, and particle dry deposition.

regional air-quality model↗
DOE OSTI2020

Fluid characterization using acoustics

A measurement system and a method for determining steam quality (i.e. vapor mass fraction) measurements of multiphase fluid flowing through pipes are described. An acoustic sensor device consists of an acoustic transmitter and an acoustic receiver that are designed to be attached to a pipe. The acoustic transmitter and the acoustic receiver are exposed to an interior space of the pipe through openings in a wall of the pipe. Acoustic waves generated by the transmitter and captured by the receiver traverse the multiphase fluid flowing into the pipe. Swept-frequency acoustic interferometry (SFAI) technique is used to measure ultrasonic acoustic properties of a fluid. Machine-learning techniques based on principal component analysis, support vector machine regression and support vector machine classification are used for determining steam quality.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Pele: An Exascale-Ready Suite of Combustion Codes

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

AMReX↗
DOE OSTI2023

Thermo-Hydrological Modeling of Thermal Energy Storage in a Depleted Oil Reservoir

Thermal energy storage in oil and gas reservoirs leverages the existing surface and subsurface infrastructure, which can pave the way for economic production of geothermal energy. Existing studies on geothermal energy storage are focused mostly on the use of aquifers with more homogeneous rock and fluid properties. Coupling of heat and fluid flow in a multiphase-multicomponent system, such as an oil reservoir, is imperative especially if existing oil field assets need to be repurposed as required for a sustainable energy transition. The objective is to model the subsurface thermo-hydrological processes associated with reservoir performance and operational sustainability. The model evaluates formation pressure and temperature within the reservoir and at the injection/production wells during multiple charge and discharge cycles. Hot water (approximately 200 degrees C) heated by Concentrating Solar Power (CSP) at high pressure is injected into the existing oil reservoir for storage and produced as thermal energy for power generation, which will be accompanied by enhanced oil recovery. To demonstrate the coupled fluid and heat flow during the injection/production cycle in the subsurface reservoir, TOUGH3 (developed by Berkeley Lab) is used to simulate the thermo-hydrological (TH) processes in a multiphase, multicomponent system. Two well geometries are considered within the reservoir grid: 1) a single-well huff-n-puff system (same well is used for injection and production), and 2) an isolated injection-production well doublet. Seasonal charge and discharge cycling are implemented based on the scheduling specified in the model input file. The model reports pressure, temperature, enthalpy, liquid fluxes, heat fluxes, pore velocities, and changes in porosity & permeability due to temperature and pressure variations during the cyclic Reservoir Thermal Energy Storage (RTES) operations. The results from the simulations can be used to optimize the operational parameters (such as well spacing and injection/production rates) and round-trip efficiency for surface power-plants coupled with thermal energy storage over time. They can also serve as important inputs for levelized cost of storage estimations. The research will help to design and integrate surface renewable energy sources, such as concentrating solar power (CSP), with RTES to help balance out power supply and demand on the grid.

CSP↗
DOE OSTI2015

On the dynamics and kinematics of two-fluid-phase flow in porous media

A model formulated in terms of both conservation and kinematic equations for phases and interfaces in two-fluid-phase flow in a porous medium system is summarized. Macroscale kinematic equations are derived as extensions of averaging theorems and do not rely on conservation principles. Models based on both conservation and kinematic equations can describe multiphase flow with varying fidelity.When only phase-based equations are considered, a model similar in form to the traditional model for two-fluid-phase flow results. When interface conservation and kinematic equations are also included, a novel formulation results that naturally includes evolution equations that express dynamic changes in fluid saturations, pressures, the capillary pressure, and the fluid-fluid interfacial area density in a two-fluid-system. This dynamic equation set is unique to this work, and the importance of the modeled physics is shown through both microfluidic experiments and high-resolution lattice Boltzmann simulations. The validation work shows that the relaxation of interface distribution and shape toward an equilibrium state is a slow process relativeto the time scale typically allowed for a system to approach an apparent equilibrium state based upon observations of fluid saturations and external pressure measurements. Consequently, most pressure-saturation data intended to denote an equilibrium state are likely a sampling from a dynamic system under-going changes of interfacial curvatures that are not typically monitored. The results confirm the importance of kinematic analysis in combination with conservation equations for faithful modeling of system physics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Influence of dynamic factors on nonwetting fluid snap-off in pores

Snap-off is an important dynamic multiphase flow phenomenon which occurs in porous media. It plays a dominant role in the residual trapping and mobilization/immobilization of nonwetting fluids such as hydrocarbons or CO 2 . Current studies, applications, and threshold criteria of snap-off are mostly based on static or equilibrium conditions. Thus, the dynamics of snap-off which is relevant for many real world applications has rarely been systematically studied. While a static criterion indicates the snap-off potential for nonwetting fluids, the competition between the time required for snap-off and the local pore throat capillary number determines whether snap-off actually occurs. Using a theoretical model to couple the wetting film thickness to the local capillary number at the pore throat, we analyzed the dynamics of the wetting/nonwetting interface instability in sinusoidally constricted capillary tubes. The influence of dynamic factors as encapsulated by the effect of local capillary number on nonwetting fluid snap-off time were investigated for varying pore throat to pore body aspect ratio and pore body distances. Finally, the analysis showed that snap-off can be inhibited by a sufficiently large local capillary number even in cases where the static snap-off criterion has been met.

58 GEOSCIENCES↗
DOE OSTI2017

On the physics-based processes behind production-induced seismicity in natural gas fields

Induced seismicity due to natural gas production is observed at different sites worldwide. Common understanding states that the pressure drop caused by gas production leads to compaction, which affects the stress field in the reservoir and the surrounding rock formations and hence reactivates preexisting faults and induces earthquakes. We show that the multiphase fluid flow involved in natural gas extraction activities should be included. We use a fully coupled fluid flow and geomechanics simulator, which accounts for stress-dependent permeability and linear poroelasticity, to better determine the conditions leading to fault reactivation. In our model setup, gas is produced from a porous reservoir, divided into two compartments that are offset by a normal fault. Results show that fluid flow plays a major role in pore pressure and stress evolution within the fault. Fault strength is significantly reduced due to fluid flow into the fault zone from the neighboring reservoir compartment and other formations. We also analyze scenarios for minimizing seismicity after a period of production, such as (i) well shut-in and (ii) gas reinjection. In the case of well shut-in, a highly stressed fault zone can still be reactivated several decades after production has ceased, although on average the shut-in results in a reduction in seismicity. In the case of gas reinjection, fault reactivation can be avoided if gas is injected directly into the compartment under depletion. However, gas reinjection into a neighboring compartment does not stop the fault from being reactivated.

03 NATURAL GAS↗
DOE OSTI2018

Depressurization-Induced Fines Migration in Sediments Containing Methane Hydrate: X-Ray Computed Tomography Imaging Experiments

Depressurization of hydrate-bearing sediments (HBS) can cause the movement of fine particles, and in turn, such fines migration affects fluid flow and mechanical behavior of sediments, ultimately affecting long-term hydrocarbon production and wellbore stability. In this work, we investigate how and to what extent depressurization of HBS causes fines migration using X-ray computed tomography (CT) imaging. Methane hydrate was synthesized in sediments with 10% fines content (FC), composed of sands with silt and/or clay, and the hydrate-bearing samples were stepwisely depressurized while acquiring CT images. The CT images were analyzed to quantify the spatial changes in FC in the host sediment and thus to capture the fines migration during depressurization. It was found that the FC changes began occurring from the hydrate dissociation regions. This confirms that the multiphase flow caused by depressurization accompanies fines migration. Depressurization of HBS with a hydrate saturation of ~20–40% caused FC reduction from ~10% to ~6–9%, and the extent of fines migration differed with the particle sizes of the host sands and the types of fines. It was found that fines migration was more pronounced with coarse sands and with silty fines. Such observed level of FC reduction is estimated to increase sediment permeability by several factors based on the Kozeny-type permeability model. In conclusion, our results support the notion that the extent of fines migration and its effect on fluid flow behavior need to be assessed in consideration of physical properties of host sediment and fine particles to identify optimum depressurization strategies.

42 ENGINEERING↗
DOE OSTI2017

Development Optimization and Uncertainty Analysis Methods for Oil and Gas Reservoirs

Uncertainty complicates the development optimization of oil and gas exploration and production projects, but methods have been devised to analyze uncertainty and its impact on optimal decision-making. This paper compares two methods for development optimization and uncertainty analysis: Monte Carlo (MC) simulation and stochastic programming. Two example problems for a gas field development and an oilfield development are solved and discussed to elaborate the advantages and disadvantages of each method. Development optimization involves decisions regarding the configuration of initial capital investment and subsequent operational decisions. Uncertainty analysis involves the quantification of the impact of uncertain parameters on the optimum design concept. The gas field development problem is designed to highlight the differences in the implementation of the two methods and to show that both methods yield the exact same optimum design. The results show that both MC optimization and stochastic programming provide unique benefits, and that the choice of method depends on the goal of the analysis. While the MC method generates more useful information, along with the optimum design configuration, the stochastic programming method is more computationally efficient in determining the optimal solution. Reservoirs comprise multiple compartments and layers with multiphase flow of oil, water, and gas. We present a workflow for development optimization under uncertainty for these reservoirs, and solve an example on the design optimization of a multicompartment, multilayer oilfield development.

02 PETROLEUM↗
DOE OSTI2019

Characterizing the Impact of Fractured Caprock Heterogeneity on Supercritical CO 2 Injection

We present a set of multiphase flow simulations where supercritical CO 2 (scCO 2 ) displaces water at hydrostatic conditions within three-dimensional discrete fracture networks that represent paths for potential leakage through caprock above CO 2 storage reservoirs. The simulations are performed to characterize and compare the relative impact of hydraulic and structural heterogeneity in fractured media on the initial movement of scCO 2 through these caprock formations. In one scenario, intrinsic fracture permeabilities are varied stochastically within a fixed network structure. In another scenario, we generate multiple independent, identically distributed network realizations with varying fracture network densities to explore a wide range of geometric and topological configurations. Analysis of the simulations indicates that network structure, specifically connectivity and the presence of hanging fractures, plays a larger role in controlling the displacement of water by scCO 2 than variations in local hydraulic properties. Finally, we identify active surface area of the network as a single-phase feature that could provide a lower bound on the percentage of the network surface area reached by scCO 2 .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Effect of Slotted Anode on Gas Bubble Behaviors in Aluminum Reduction Cell

In the aluminum reduction cells, gas bubbles are generated at the bottom of the anode which eventually reduces the effective current contact area and the system efficiency. To encourage the removal of gas bubbles, slotted anode has been proposed and increasingly adopted by some industrial aluminum reduction cells. Nonetheless, the exact gas bubble removal mechanisms are yet to be fully understood. A three-dimensional (3D) transient, multiphase flow mathematical model coupled with magnetohydrodynamics has been developed to investigate the effect of slotted anode on the gas bubble movement. The Eulerian volume of fluid approach is applied to track the electrolyte (bath)–molten aluminum (metal) interface. Meanwhile, the Lagrangian discrete particle model is employed to handle the dynamics of gas bubbles with considerations of the buoyancy force, drag force, virtual mass force, and pressure gradient force. The gas bubble coalescence process is also taken into account based on the O’Rourke’s algorithm. The two-way coupling between discrete bubbles and fluids is achieved by the inter-phase momentum exchange. Numerical predictions are validated against the anode current variation in an industrial test. Comparing the results using slotted anode with the traditional one, the time-averaged gas bubble removal rate increases from 36 to 63 pct; confirming that the slotted anode provides more escaping ways and shortens the trajectories for gas bubbles. Furthermore, the slotted anode also reduces gas bubble’s residence time and the probability of coalescence. Moreover, the bubble layer thickness in aluminum cell with slotted anode is reduced about 3.5 mm (17.4 pct), so the resistance can be cut down for the sake of energy saving and the metal surface fluctuation amplitude is significantly reduced for the stable operation due to the slighter perturbation with smaller bubbles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Three-Dimensional Mathematical Model of Oxygen Transport Behavior in Electroslag Remelting Process

A transient three-dimensional model has been proposed to investigate the oxygen transport behavior in electroslag remelting process. The electromagnetism, heat transfer, multiphase flow, and species transport were calculated simultaneously by finite volume method. The volume of fluid approach was adopted to trace the metal–slag–air three-phase flow. Based on the necessary thermodynamics of oxygen transport behavior, a kinetic model was established to predict the mass source terms in species transport equation. The kinetic correction factor was proposed to account for the effect of the oxide scale formed on the electrode on the FeO content in slag. Finally, the effect of applied current on the oxygen transfer was studied. The predicted result agrees well with the measured data when the kinetic correction factor is set to be 0.5. The temperature distribution that affects the thermodynamics differs at the interfaces. The oxygen in air is absorbed into slag due to the oxidation at the slag/air interface. The Fe{sub 2}O{sub 3} in slag and the oxide scale contribute to the increase of FeO content in slag, and the latter one plays the leading role. The oxygen transfer from slag to metal mainly occurs during the formation of the droplet at the slag/metal droplet interface. With the current increasing from 1200 to 1800 A, the oxygen content increases from 76.4 to 89.8 ppm, and then slightly declines to 89.2 ppm when the current increases to 2100 A.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effects of Nozzle Radial Position, Separation Angle, and Gas Flow Partitioning on the Mixing, Eye Area, and Wall Shear Stress in Ladles Fitted with Dual Plugs

Mixing time, slag eye area, and wall shear stress in a ladle fitted with dual plugs have been studied as a function of operating variables, namely, gas flow rate, radial nozzle position, separation angle between nozzles and flow rate partitioning. While the mixing time and slag eye area have been experimentally investigated in a scaled water model (with and without a top slag layer), the shear stress on the vessel wall has been studied computationally via a RANS-based turbulent, three-dimensional coupled Eulerian–Lagrangian (VOF-DPM), multiphase flow model. Experimental and computational results have indicated that the mixing, eye area, and wall shear stress depend on the gas flow rate, i.e., while mixing efficiency increases with the increasing gas flow rate, the slag eye area, and wall shear stress, in contrast, become more pronounced with the increasing gas flow, leading to an undesirable operating regime. The radial nozzle position, separation angle between the nozzles and flow rate partitioning at any given flow rate also influence the ladle process performance, influencing the mixing, eye area, and wall shear stress, albeit to a varied degree. Within the range of operating conditions studied, an expected inverse correspondence between mixing time and shear behavior was observed. Experimental and computational results in conjunction have indicated that the best arrangement of porous plugs or gas injection nozzles for superior ladle process performance is dependent on the gas flow rate and is specific to the desired objective (i.e., decreasing the mixing time, or slag eye area and wall shear stress). Hence, a unique gas injection practice cannot and should not be suggested as the optimum for ladle metallurgy in steelmaking. Nevertheless, if the mixing time is the parameter of primary interest, a nozzle configuration with equal flow partitioning (1:1) between the nozzles and identical nozzle radial positions (0.7R/0.7R, 45 deg) should suffice for both low and high gas flow rates. In contrast, a nonidentical nozzle radial position (0.7R/0.5R, 90 deg) and an unequal gas flow rate per nozzle (1:3) appear preferable if both ladle eye and shear stresses, rather than mixing, are the issues of concern.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Importance of Viscous and Interfacial Forces in the Hydrodynamics of the Top-Submerged-Lance Furnace

The purpose of this work is to focus on the hydrodynamics of a Top-Submerged-Lance (TSL) smelting furnace, understanding how liquid properties and operational parameters act on key factors of a TSL process, such as splashing, mixing, mass transfer area, and bubble development. A deep knowledge of all those aspects is needed since they all influence the smelting reaction rates; hence the efficiency of the reactor. The characterization and scaling of the TSL gas injection are commonly based on the modified Froude number, the ratio of dynamic and gravitational forces. Detailed literature research reveals a potential weakness of this approach, since it does not consider the effects of viscosity and surface tension. To investigate this question an extensive parametric study was performed applying computational fluid dynamics to cold and non-reactive flows, which provided a broad overview of the physics of the flow. The analysis was performed on fluid dynamic properties (liquid density, liquid viscosity, surface tension) and operational variables (gas volume flow, lance immersion depth). The coupled Level Set—Volume of Fluid model, available in the commercial solver ANSYS Fluent{sup ®}, was used to resolve the gas–liquid interface in the multiphase flow. The results of the work underscore the significance of the viscous and interfacial forces for gas injection in smelting slags, confirming the incompleteness of applying only the Froude number to describe such flows.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Smoothed Particle Hydrodynamics pore-scale simulations of unstable immiscible flow in porous media

We have conducted a series of high-resolution numerical experiments using the Pair-Wise Force Smoothed Particle Hydrodynamics (PF-SPH) multiphase flow model. First, we derived analytical expressions relating parameters in the PF-SPH model to the surface tension and static contact angle. Next, we used the model to study viscous fingering, capillary fingering, and stable displacement of immiscible fluids in porous media for a wide range of capillary numbers and viscosity ratios. We demonstrated that the steady state saturation profiles and the boundaries of viscous fingering, capillary fingering, and stable displacement regions compare favorably with micromodel laboratory experimental results. For displacing fluid with low viscosity, we observed that the displacement pattern changes from viscous fingering to stable displacement with increasing injection rate. When a high viscosity fluid is injected, transition behavior from capillary fingering to stable displacement occurred as the flow rate was increased. These observation also agree with the results of the micromodel laboratory experiments.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Assessment of model parameters in MFiX particle-in-cell approach

The limitations in numerical treatment of solids-phase in conventional methods like Discrete Element Model and Two-Fluid Model have facilitated the development of alternative techniques such as Particle-In-Cell (PIC). However, a number of parameters are involved in PIC due to its empiricism. In this work, global sensitivity analysis of PIC model parameters is performed under three distinct operating regimes common in chemical engineering applications, viz. settling bed, bubbling fluidized bed and circulating fluidized bed. Simulations were performed using the PIC method in Multiphase Flow with Interphase eXchanges (MFiX) developed by National Energy Technology Laboratory (NETL). A non-intrusive uncertainty quantification (UQ) based approach is applied using Nodeworks to first construct an adequate surrogate model and then identify the most influential parameters in each case. This knowledge will aid in developing an effective design of experiments and determine optimal parameters through techniques such as deterministic or statistical calibration.

01 COAL, LIGNITE, AND PEAT↗