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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2023

Model-parallel Fourier neural operators as learned surrogates for large-scale parametric PDEs

Fourier neural operators (FNOs) are a recently introduced neural network architecture for learning solution operators of partial differential equations (PDEs), which have been shown to perform significantly better than comparable deep learning approaches. Once trained, FNOs can achieve speed-ups of multiple orders of magnitude over conventional numerical PDE solvers. However, due to the high dimensionality of their input data and network weights, FNOs have so far only been applied to two-dimensional or small three-dimensional problems. To remove this limited problem-size barrier, we propose a model-parallel version of FNOs based on domain-decomposition of both the input data and network weights. Here, we demonstrate that our model-parallel FNO is able to predict time-varying PDE solutions of over 2.6 billion variables on Perlmutter using up to 512 A100 GPUs and show an example of training a distributed FNO on the Azure cloud for simulating multiphase CO 2 dynamics in the Earth’s subsurface.

58 GEOSCIENCES↗
DOE OSTI2014

Verification of sub-grid filtered drag models for gas-particle fluidized beds with immersed cylinder arrays

The accuracy of coarse-grid multiphase CFD simulations of fluidized beds may be improved via the inclusion of filtered constitutive models. In our previous study (Sarkar et al., Chem. Eng. Sci., 104, 399-412), we developed such a set of filtered drag relationships for beds with immersed arrays of cooling tubes. Verification of these filtered drag models is addressed in this work. Predictions from coarse-grid simulations with the sub-grid filtered corrections are compared against accurate, highly-resolved simulations of full-scale turbulent and bubbling fluidized beds. The filtered drag models offer a computationally efficient yet accurate alternative for obtaining macroscopic predictions, but the spatial resolution of meso-scale clustering heterogeneities is sacrificed.

42 ENGINEERING↗
DOE OSTI2022

Experimental measurements of gas-particle flows in large-scale strippers

Measurements of gas–solid particle flow in a large-scale stripper unit are reported. The experiments target industrial (pilot) scale measurements of gas-particle flow that can be used to validate numerical methods for modeling multiphase flows, such as computational fluid dynamics coupled to the discrete element method (CFD-DEM). Specifically, experiments were performed with Geldart Group B (533 µm) glass beads in a stripper unit. In general, previous CFD-DEM validation datasets were performed in benchtop experimental systems and limited to O(10 5 ) particles. Here, in this work, the number of particles in the isolated section of the stripper is O(10 7 ) for all tests. Measurements are reported for a ~2 m tall section of the ~1 m diameter stripper. Radial mass flux profiles measured at five axial positions and three axial pressure drop measurements are reported for six operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A particle resolved simulation approach for studying shock interactions with moving, colliding solid particles

This work applies a new combination of techniques for the fully resolved simulation of compressible, gas–particle multiphase flows. Here, the adaptive wavelet collocation method is used to dynamically, and efficiently, adapt the computational grid to localized flow features and the particles. A characteristic-based volume penalization method that imposes arbitrary Dirichlet, Neumann, or Robin-type immersed boundary conditions, is used to enforce the no-slip condition at particle surfaces. A hard-sphere collision model is applied to capture the particle–particle collisions. Proof of concept test cases are presented, showcasing the dynamic grid adaptation and fully resolved two-way coupling between the phases that is possible with this approach. Results for a shock-driven single cylinder under viscous and inviscid conditions are presented along with a demonstration of a shock interacting with a cloud of randomly distributed cylinders and spheres.

42 ENGINEERING↗
DOE OSTI2018

Application of LES-CFD for predicting pulverized-coal working conditions after installation of NOx control system

The upcoming environmental requirements outlined at the 2017 European Commission Integrated Pollution Prevention and Control (IPPC) are becoming more and more strict in comparison to the existing standards – IED 2010/75/EU. Questions arise about changes in boiler operating conditions after the adoption of the regulations to fulfill specified emission limits. Of initial concern is the question of which technology to pursue in order to reach the specified level of NOx emissions at 150 mg/Nm 3 @6%O 2 . By introducing an air staging technique the NOx limit can be partially achieved; however these changes affect the boiler operation in a detrimental way. In order to investigate impact of de-NOx installation on the temperature and heat flux distribution, numerical techniques can be used. In order to determine the impact of the changes in the boiler operation, here this paper presents the application of an advanced, multiphase open-source code Arches, developed at the University of Utah for modeling pulverized-coal combustion using Large-Eddy Simulation (LES). Numerical simulations showed the effect on the boiler's working parameters e.g., heat-transfer rate, temperature distribution, species concentration, and NOx emission before and after proposed modifications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Next generation modeling of microbial souring – Parameterization through genomic information

Biogenesis of hydrogen sulfide (H 2 S) (microbial souring) has detrimental impacts on oil production operations and can cause health and safety problems. Understanding the processes that control the rates and patterns of sulfate reduction is crucial in developing a predictive understanding of reservoir souring and associated mitigation processes. This work demonstrates an approach to utilize genomic information to constrain the biological parameters needed for modeling souring, providing a pathway for using microbial data derived from oil reservoir studies. Minimum generation times were calculated based on codon usage bias and optimal growth temperatures based on the frequency of amino acids. We show how these derived parameters can be used in a simplified multiphase reactive transport model by simulating the injection of cold (30 °C) seawater into a 70 °C reservoir, modeling the shift in sulfate reducing microorganisms (SRM) community composition, sulfate and sulfide concentrations through time and space. Finally, we explore the question of necessary model complexity by comparing results using different numbers of SRM. Simulations showed that the kinetics of a SRM community consisting of twenty-five SRM could be adequately represented by a reduced community consisting of nine SRM with parameter values derived from the mean and standard deviations of the original SRM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A coupled thermo-hydro-mechanical model for simulating leakoff-dominated hydraulic fracturing with application to geologic carbon storage

A potential risk of injecting CO2 into storage reservoirs with marginal permeability (≲ 10 mD (1 mD = 10 –15 m 2 )) is that commercial injection rates could induce fracturing of the reservoir and/or the caprock. Such fracturing is essentially fluid-driven fracturing in the leakoff-dominated regime. Recent studies suggested that fracturing, if contained within the lower portion of the caprock complex, could substantially improve the injectivity without compromising the overall seal integrity. Modeling this phenomenon entails complex coupled interactions among the fluids, the fracture, the reservoir, and the caprock. Here, we develop a simple method to capture all these interplays in high fidelity by sequentially coupling a hydraulic fracturing module with a coupled thermal-hydrological-mechanical (THM) model for nonisothermal multiphase flow. The model was made numerically tractable by taking advantage of self-stabilizing features of leakoff-dominated fracturing. The model is validated against the PKN solution in the leakoff-dominated regime. Moreover, we employ the model to study thermo-poromechanical responses of a fluid-driven fracture in a field-scale carbon storage reservoir that is loosely based on the In Salah project's Krechba reservoir. The model reveals complex yet intriguing behaviors of the reservoir-caprock-fluid system with fracturing induced by cold CO 2 injection. We also study the effects of the in situ stress contrast between the reservoir and caprock and thermal contraction on the vertical containment of the fracture. The proposed model proves effective in simulating practical problems on length and time scales relevant to geological carbon storage.

58 GEOSCIENCES↗
DOE OSTI2021

Mathematical modeling of novel porous transport layer architectures for proton exchange membrane electrolysis cells

Thin foil based porous transport layers (PTLs) that contain highly structured pore arrays have shown promise as anode PTLs in proton exchange membrane electrolysis cells. These novel PTLs, fabricated with advanced manufacturing techniques, produce thin, tunable, multifunctional layers with reduced flow and interfacial resistances and high thermal and electric conductivities. To further optimize their design, it is important to understand their fundamental impact on the transport of protons, electrons, and liquid/vapor mixtures in the electrode. In this work, we develop a two-dimensional multiphysics model to simulate the coupled electrochemistry and multiphase transport in an electrolysis cell operated with the novel PTL architecture. The results show that larger pores improve access of water to the anode catalyst layer, which is beneficial for both the oxygen evolution reaction and membrane hydration. Larger pore sizes also improve oxygen gas transport from the catalyst layer, because generated oxygen gas is forced to travel in-plane through the anode catalyst layer until it reaches a pore opening that is connected to a channel. The discussed results confirm that the proposed thin foil based PTLs are fundamentally different from conventional PTLs, such as felts or layered meshes. The model developed in this work also provides generalizable insight into fundamental PEMEC phenomena, such as the competition between liquid and gas phase transport, membrane hydration and water management, and nonuniform electrochemical reactions, which are processes relevant to all PEMEC designs.

25 ENERGY STORAGE↗
DOE OSTI2020

A simple and effective five-equation two-phase numerical model for liquid-vapor phase transition in cavitating flows

Numerical difficulties, notably the non-monotonic behavior of the Wood speed of sound and the volume fraction positivity, associated with the reduced five-equation two-phase flow model of Kapila et al. (2001) [A.K. Kapila, R. Menikoff, J.B. Bdzil, S.F. Son, D.S. Stewart, 2001. Two-phase modeling of deflagration-to-detonation transition in granular materials: reduced equations, Physics of Fluids 13(10), 3002–3024] have been resolved in the past through the introduction of a frozen speed of sound and an algebraic approach for mechanical relaxation afforded by a pressure non-equilibrium six-equation model proposed by [R. Saurel, F. Petitpas, R.A. Berry, 2009. Simple and efficient relaxation methods for interfaces separating compressible fluids, cavitating flows and shocks in multiphase mixture, J. Comput. Phys. 228, 1678–1712]. By contrast, it is explored and demonstrated in this work that these difficulties can in fact still be resolved within the numerical scheme for solving the reduced five-equation model by numerically replacing the Wood speed of sound for the estimates of wave speeds in the approximate Riemann solver HLLC with the monotonic mixture speed of sound for a transport five-equation model. For shock interface (artificial mixture separating pure or nearly pure fluids) interaction problems, with the apparent advantage of monotonic behavior of the speed of sound in the interface, the effect of the numerical replacement is also confined to the interface. Differences other than the behavior of the speed of sound within the interface in the solutions due to the replacement diminish with increasing resolution when reasonable solution can be obtained with Wood speed of sound. For cavitating/expansion problems in physical fluid mixture, it is pointed out and explained why acoustics in the numerical solutions still propagate at the Wood speed of sound (therefore consistent with the reduced five-equation model) even though in some cases a much higher speed of sound like the numerical replacement above for solving the reduced five-equation model or the frozen speed of sound for solving a six-equation model is used for the estimates of wave speeds in the HLLC scheme. A variant of the five-equation two-phase flow model by Saurel et al. (2008) [R. Saurel, F. Petitpas, R. Abgrall, 2008. Modelling phase transition in metastable liquids: application to cavitating and flashing flows, J. Fluid Mech. 607, 313–350] is then constructed for liquid-vapor phase transition in cavitating flows. The relaxation toward thermo-chemical equilibrium during phase transition is achieved by solving a simple system of algebraic equations for the equilibrium state variables for better efficiency, following Pelanti and Shyue (2014) [M. Pelanti, K.-M. Shyue, 2014. A mixture-energy-consistent six-equation two-phase numerical model for fluid with interfaces, cavitation and evaporation waves. J. Comput. Phys. 259, 331–357]. Therefore, the current model retains both the simplicity afforded by the five-equation model and the efficiency of the algebraic relaxation solver. An alternative algebraic approach for handling the non-conservative term (the so-called K∇ · u term) in the reduced five-equation model for mechanical equilibrium of a liquid-vapor mixture is also explored by enforcing the thermal equilibrium at the same time. Finally, numerical results of sample tests in both one and two dimensions in the literature as well as that in three dimensions demonstrate the effectiveness and ability of the proposed model to simulate cavitating flows. An interesting mechanism of shock generation by acoustics in water due to phase transition is then found by the numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

A diffuse interface model with immiscibility preservation

A new, simple, and computationally efficient interface capturing scheme based on a diffuse interface approach is presented for simulation of compressible multiphase flows. Multi-fluid interfaces are represented using field variables (interface functions) with associated transport equations that are augmented, with respect to an established formulation, to enforce a selected interface thickness. The resulting interface region can be set just thick enough to be resolved by the underlying mesh and numerical method, yet thin enough to provide an efficient model for dynamics of well-resolved scales. A key advance in the present method is that the interface regularization is asymptotically compatible with the thermodynamic mixture laws of the mixture model upon which it is constructed. It incorporates first-order pressure and velocity non-equilibrium effects while preserving interface conditions for equilibrium flows, even within the thin diffused mixture region. We first quantify the improved convergence of this formulation in some widely used one-dimensional configurations, then show that it enables fundamentally better simulations of bubble dynamics. Demonstrations include both a spherical-bubble collapse, which is shown to maintain excellent symmetry despite the Cartesian mesh, and a jetting bubble collapse adjacent a wall. Comparisons show that without the new formulation the jet is suppressed by numerical diffusion leading to qualitatively incorrect results.

42 ENGINEERING↗
DOE OSTI2013

Liquid and liquid–gas flows at all speeds

All speed flows and in particular low Mach number flow algorithms are addressed for the numerical approximation of the Kapila et al. [1] multiphase flow model. This model is valid for fluid mixtures evolving in mechanical equilibrium but out of temperature equilibrium and is efficient for material interfaces computation separating miscible and non-miscible fluids. In this context, the interface is considered as a numerically diffused zone, captured as well as all present waves (shocks, expansion waves). The same flow model can be used to solve cavitating and boiling flows [2]. Many applications occurring with liquid–gas interfaces and cavitating flows involve a very wide range of Mach number, from 10{sup −3} to supersonic (and even hypersonic) conditions with respect to the mixture sound speed. It is thus important to address numerical methods free of restrictions regarding the Mach number. To do this, a preconditioned Riemann solver is built and embedded into the Godunov explicit scheme. It is shown that this method converges to exact solutions but needs too small time steps to be efficient. An implicit version is then derived, first in one dimension and second in the frame of 2D unstructured meshes. Two-phase flow preconditioning is then addressed in the frame of the Saurel et al. [3] algorithm. Modifications of the preconditioned Riemann solver are needed and detailed. Convergence of both single phase and two-phase numerical solutions are demonstrated with the help of single phase and two-phase steady nozzle flow solutions. Last, the method is illustrated by the computation of real cavitating flows in Venturi nozzles. Vapour pocket size and instability frequencies are reproduced by the model and method without using any adjustable parameter.

42 ENGINEERING↗
DOE OSTI2014

A multiscale two-point flux-approximation method

A large number of multiscale finite-volume methods have been developed over the past decade to compute conservative approximations to multiphase flow problems in heterogeneous porous media. In particular, several iterative and algebraic multiscale frameworks that seek to reduce the fine-scale residual towards machine precision have been presented. Common for all such methods is that they rely on a compatible primal–dual coarse partition, which makes it challenging to extend them to stratigraphic and unstructured grids. Herein, we propose a general idea for how one can formulate multiscale finite-volume methods using only a primal coarse partition. To this end, we use two key ingredients that are computed numerically: (i) elementary functions that correspond to flow solutions used in transmissibility upscaling, and (ii) partition-of-unity functions used to combine elementary functions into basis functions. We exemplify the idea by deriving a multiscale two-point flux-approximation (MsTPFA) method, which is robust with regards to strong heterogeneities in the permeability field and can easily handle general grids with unstructured fine- and coarse-scale connections. The method can easily be adapted to arbitrary levels of coarsening, and can be used both as a standalone solver and as a preconditioner. Several numerical experiments are presented to demonstrate that the MsTPFA method can be used to solve elliptic pressure problems on a wide variety of geological models in a robust and efficient manner.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗