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At least 865 records · Page 48

Spray Combustion Modeling with VOF and Finite-Rate Chemistry

A spray atomization and combustion model is developed based on the volume-of-fluid (VOF) transport equation with finite-rate chemistry model. The gas-liquid interface mass, momentum and energy conservation laws are modeled by continuum surface force mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed range flows. The objectives of the present study are: (1) to develop and verify the fractional volume-of-fluid (VOF) cell partitioning approach into a predictor-corrector algorithm to deal with multiphase (gas-liquid) free surface flow problems; (2) to implement the developed unified algorithm in a general purpose computational fluid dynamics (CFD) code, Finite Difference Navier-Stokes (FDNS), with droplet dynamics and finite-rate chemistry models; and (3) to demonstrate the effectiveness of the present approach by simulating benchmark problems of jet breakup/spray atomization and combustion. Modeling multiphase fluid flows poses a significant challenge because a required boundary must be applied to a transient, irregular surface that is discontinuous, and the flow regimes considered can range from incompressible to highspeed compressible flows. The flow-process modeling is further complicated by surface tension, interfacial heat and mass transfer, spray formation and turbulence, and their interactions. The major contribution of the present method is to combine the novel feature of the Volume of Fluid (VOF) method and the Eulerian/Lagrangian method into a unified algorithm for efficient noniterative, time-accurate calculations of multiphase free surface flows valid at all speeds. The proposed method reformulated the VOF equation to strongly couple two distinct phases (liquid and gas), and tracks droplets on a Lagrangian frame when spray model is required, using a unified predictor-corrector technique to account for the non-linear linkages through the convective contributions of VOF. The discontinuities within the sharp interface will be modeled as a volume force to avoid stiffness. Formations of droplets, tracking of droplet dynamics and modeling of the droplet breakup/evaporation, are handled through the same unified predictor-corrector procedure. Thus the new algorithm is non-iterative and is flexible for general geometries with arbitrarily complex topology in free surfaces. The FDNS finite-difference Navier-Stokes code is employed as the baseline of the current development. Benchmark test cases of shear coaxial LOX/H2 liquid jet with atomization/combustion and impinging jet test cases are investigated in the present work. Preliminary data comparisons show good qualitative agreement between data and the present analysis. It is indicative from these results that the present method has great potential to become a general engineering design analysis and diagnostics tool for problems involving spray combustion.

Chen, Yen-Sen↗

Flow-Driven Branching in a Frangible Porous Medium

Channel formation and branching is widely seen in physical systems where movement of fluid through a porous structure causes the spatiotemporal evolution of the medium. We provide a simple theoretical framework that embodies this feedback mechanism in a multiphase model for flow through a frangible porous medium with a dynamic permeability. Numerical simulations of the model show the emergence of branched networks whose topology is determined by the geometry of external flow forcing. Furthermore, this allows us to delineate the conditions under which splitting and/or coalescing branched network formation is favored, with potential implications for both understanding and controlling branching in soft frangible media.

36 MATERIALS SCIENCE↗

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↗

A robust and efficient finite volume method for compressible inviscid and viscous two-phase flows [A robust and efficient finite volume method for compressible viscous two-phase flows]

A robust and efficient density-based finite volume method is developed for solving the six-equation single pressure system of two-phase flows at all speeds on hybrid unstructured grids. Unlike conventional approaches where an expensive exact Riemann solver is normally required for computing numerical fluxes at the two-phase interfaces in addition to AUSM-type fluxes for single-phase interfaces in order to maintain stability and robustness in cases involving interactions of strong pressure and void-fraction discontinuities, a volume-fraction coupling term for the AUSM + -up fluxes is introduced in this work to impart the required robustness without the need of the exact Riemann solver. The resulting method is significantly less expensive in regions where otherwise the Riemann solver would be invoked. A transformation from conservative variables to primitive variables is presented and the primitive variables are then solved in the implicit method in order for the current finite volume method to be able to solve, effectively and efficiently, low Mach number flows in traditional multiphase applications, which otherwise is a great challenge for the standard density-based algorithms. Here, a number of benchmark test cases are presented to assess the performance and robustness of the developed finite volume method for both inviscid and viscous two-phase flow problems. The numerical results indicate that the current density-based method provides an attractive and viable alternative to its pressure-based counterpart for compressible two-phase flows at all speeds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers

This is the final scientific report for the award DE-FE0023305, entitled “Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers.” The work has been divided into six tasks. In Task 2, we characterized rock properties, which are important when developing a quantitative approach for understanding and predicting geomechanical effects on large-scale CO 2 injection and long-term storage in the subsurface. Rock properties of interest for this characterization include porosity, permeability, elastic constants, strength, and heat capacity. We measured rock properties for three different rock types: concrete, sandstone and shale. These properties were obtained from the acoustic measurement, permeability and porosity measurement, Brazilian test, the uniaxial compressive test, and heat capacity measurement. Then, using the Brazilian technique to fracture samples, we measured their permeability under brine injection for varying effective stresses, followed by similar measurements of permeability under sc-CO 2 injection. Permeability to brine and sc-CO 2 decreased as the effective stress increased. The apparent permeability to sc-CO 2 was an order of magnitude less than that for brine, a consequence of CO 2 being the non-wetting fluid. In Task 3, we developed understandings and correlations for CO 2 injection pressure induced fracturing. We initially fractured four eight inch cubes of concrete with brine to establish a standard test procedure. Then, additional concrete samples were fractured using brine. Confining stresses were exerted on the samples and brine was injected at a constant rate into a borehole that was previously drilled into the concrete cube. The borehole pressure was measured and fracture initiation was identified as a peak in the pressure profile. That was followed by fracture propagation, which was identified as a plateau in the pressure profile, and finally the fracture reached the sample surface. The sample surfaces were photographed before and after fracturing, which enabled determination of where the fracture reached the sample surface. Afterwards, aqueous food dye solution was injected into the fractured concrete samples to color the fracture planes. The borehole was filled with food dye solution in advance, a gas pulse was transmitted to the borehole, and the borehole was then shut in to allow the food dye to be driven into existing fractures. Then, the concrete samples were broken down by high-pressure gas injection to reveal the geometry and morphology of the hydraulic fractures. In addition, acoustic measurements were conducted on multiple locations on each face of the concrete samples before and after injection for comparison. This comparison was used to confirm changes in the internal structure of the concrete sample, namely the formation of fractures. There were six concrete samples fractured with brine. Afterwards, concrete samples were fracture using sc-CO 2 . The main change in experimental procedure was the inclusion of temperature control, since in the field, we mostly encounter temperature and pressure conditions above the supercritical point of CO 2 . The concrete samples were pre-heated in an oven to elevate their temperature, and thermal tape was used to heat the CO 2 to a temperature above its supercritical temperature. Two concrete samples were fractured using liquid CO 2 , four concrete samples were fractured using gaseous CO 2 , and twenty two concrete samples were fractured using sc-CO 2 . For the concrete samples fractured using sc-CO 2 , three had pre-existing hydraulic fractures on the surface near the wellbore, and two were water saturated (as opposed to containing only air). Two concrete samples were composite samples, with a high permeability ball in the center, in order to represent CO 2 injection into a high permeability zone surrounded by a low permeability sealing formation. Later, we fractured five shale samples, obtained from the Niobrara shale outcrop, with sc-CO 2 . The injection rate was constant, confining stresses were applied, the shale samples were pre-heated in an oven to the desired temperature, and the sample was then fractured. An analysis of the failure type was done for many of the concrete samples, based on the predicted break down pressure for tensile and shear failure, and it was found that most samples fractured due to shear failure. Also, the presence of induced fractures has little to no effect on the fracture initiation pressure, but significantly changes the fracture morphology. The CO 2 fracturing in water saturated samples behaved much similar to brine induced fracturing. There was a significant difference of breakdown pressure for injection of CO 2 and brine, where the breakdown pressure for CO 2 induced fracturing is generally around the minimum horizontal stress and that for brine is much higher. Finally, the fracture orientation for most samples with large confining stress differential was perpendicular to the minimum horizontal stress. When the stress differential, especially the difference between the two directions with the smallest stresses was small, the fracture orientation was determined not only by the minimum stress direction, but also the magnitude of the confining stress, the tensile strength of the rock, and the breakdown pressure. In Task 4, we modified our coupled flow-geomechanical models to model fracture growth and propagation in storage formations and caprocks. These flow-geomechanical models are TOUGH2-CSM and TOUGH2-FLAC. The TOUGH2-CSM fluid and heat flow formulation is based on the TOUGH2 formulation of mass and energy conservation equations that govern fluid and heat flow in general multiphase, multicomponent, multi-porosity systems. The TOUGH2-CSM simplified geomechanical formulation is based on the linear theory of elasticity applied to multi-porosity non-isothermal (thermo-multi-poroelastic) media. We previously derived, from the fundamental relations of the linear theory of elasticity, an equation relating mean stress, pore pressures, temperatures, and body force (the Mean Stress equation) that we added to the TOUGH2-CSM fluid and heat flow equations. We extended the TOUGH2-CSM simplified geomechanical formulation to calculate the entire stress tensor by deriving equations for stress tensor components from derivatives of the Cartesian thermo-multi-poroelastic Navier equation components. In addition, we derived equations for stress tensor components in rz-coordinates. We solved these geomechanical equations using the integral finite difference method. This method utilizes momentum fluxes obtained by “factoring” a divergence operator out of each geomechanical equation. In Task 5, we did a literature survey to determine suitable correlations for fracture initiation, growth, and propagation. After surveying numerous papers, we modified TOUGH2-CSM to model stress dependent fracture initiation and growth using the Mohr-Coulomb criterion for shear failure in faults and caprock and the condition of negative minimum effective stress for tensile failure. Tensile failure results in a fracture whose width depends on the difference between fracture pressure and minimum stress and whose propagation is based on the difference between the stress intensity factor at the fracture tip and the rock toughness. The TOUGH-FLAC model is based on the FLAC3D ubiquitous joint model, extended for the modeling of permeability changes induced by changes in effective normal stress across fractures as well permeability changes caused by shearing along fractures. In Task 6, we validated our coupled flow-geomechanical models using analytical solutions and problems from the literature. We validated the TOUGH2-CSM modifications using analytical solutions to the displacement from a uniform load on a semi-infinite elastic medium and the two-dimensional Mandel-Cryer effect. Those were followed by a sample problem to test our stress tensor calculations, which was for injection into a single-phase reservoir with constant properties. Comparisons of our simulator to published results were done on for the depletion of a single-phase reservoir with stress dependent porosity, two examples from the In Salah gas project, an axisymmetric baserock–reservoir–caprock system with a normal faulting stress regime that had thermally induced shear stresses, simulations of CO 2 leakage through caprock in a two-dimensional reservoir in Cartesian coordinates, and predictions of caprock failure from CO 2 injection into an axisymmetric reservoir. Finally, we simulated CO 2 injection pressure-induced fracturing from one of our laboratory studies, Sample 39, and obtained a fracture profile. We also validated the TOUGH2-FLAC model for fluid driven fracture growth against solutions based on the KGD model and a case with an inclined fracture that was loaded from the boundaries to achieve wing-crack propagation. The strain softening tensile behavior and softening of modulus considering a simple damage approach was verified by a simulation representing hydraulic fracturing stress measurement around a vertical well. Finally, the model was validated against deep fracture zone opening and surface uplift at In Salah with inverses analysis used to improve the match of simulation with field data. In Task 7, we developed a scheme based on inverse modeling that can be used to identify caprock leakage. Injection of fluid into a reservoir results in a time varying pressure profile that depends on the properties of the rock and the fluid. The presence of significant caprock leakage would effect this pressure profile and we used inverse modeling, namely the Levenberg-Marquardt method, to determine the leakage location from the pressure profile. A two-dimensional and a three-dimensional example based on published data were presented. The published simulation was run and its results were considered as “field” data. In the two-dimensional example, a simulation of CO 2 injection into a two-dimensional aquifer-caprock system, the caprock had a vertical fault through which leakage could occur. The location of this leakage was obtained from our inverse modeling scheme. In the three-dimensional example, the simulation domain had four geological layers, one of which was the injection zone that contained a horizontal injection well. We simulated fractures as high permeability gridblocks, introduced a fracture that spanned the caprock depth, and ran a simulation to obtain “field” data. Then, using our inverse modeling scheme, we obtained the location of that fracture.

58 GEOSCIENCES↗

An extension of Darcy’s law incorporating dynamic length scales

We propose a physics-based, macroscale formulation of multiphase porous-media flows that both honors the validity of Darcy’s law in steady or near-steady flows and accommodates the effects of heterogeneities and nonlinearities in unsteady flows. The new formulation recognizes that parameters characterizing the system operate at different length-scales. In particular, the use of Darcy’s law, predicated on the assumption of near-steady flows, requires dynamic length scales, owing to the possibility of rapid fluctuations in rock properties and fluid saturations attributable to heterogeneity and nonlinearity. We accommodate these dynamic length-scales through dynamic spatial averaging. The length and position of the averaging window are characterized by the length of the mixing zone and the direction of propagation of information in the transport process. Here, we validate the proposed formulation by comparing highly accurate,two dimensional numerical solutions against core-scale displacement experiments. The proposed paradigm is consistent with the classical multiphase Darcy formulation, in the sense that the latter also represents the results of an averaging approach.

42 ENGINEERING↗

Radiation/convection coupling in rocket motor and plume analysis

A method for describing radiation/convection coupling to a flow field analysis was developed for rocket motors and plumes. The three commonly used propellant systems (H2/O2, RP-1/O2, and solid propellants) radiate primarily as: molecular emitters, non-scattering small particles (soot), and scattering larger particles (Al2O3), respectively. For the required solution, the divergence of the radiation heat flux was included in the energy equation, and the local, volume averaged intensity was determined by a solution to the radiative transfer equation. A rigorous solution to this problem is intractable, therefore, solution methods which use the ordinary and improved differential approximation were developed. This radiation model was being incorporated into the FDNS code, a Navier-Stokes flowfield solver for multiphase, turbulent combusting flows.

Saladino, A. J.↗

Computational Biorheology of Human Blood Flow in Health and Disease

Hematologic disorders arising from infectious diseases, hereditary factors and environmental influences can lead to, and can be influenced by, significant changes in the shape, mechanical and physical properties of red blood cells (RBCs), and the biorheology of blood flow. Hence, modeling of hematologic disorders should take into account the multiphase nature of blood flow, especially in arterioles and capillaries. We present here an overview of a general computational framework based on dissipative particle dynamics (DPD) which has broad applicability in cell biophysics with implications for diagnostics, therapeutics and drug efficacy assessments for a wide variety of human diseases. This computational approach, validated by independent experimental results, is capable of modeling the biorheology of whole blood and its individual components during blood flow so as to investigate cell mechanistic processes in health and disease. DPD is a Lagrangian method that can be derived from systematic coarse-graining of molecular dynamics but can scale efficiently up to arterioles and can also be used to model RBCs down to the spectrin level. We start from experimental measurements of a single RBC to extract the relevant biophysical parameters, using single-cell measurements involving such methods as optical tweezers, atomic force microscopy and micropipette aspiration, and cell-population experiments involving microfluidic devices. We then use these validated RBC models to predict the biorheological behavior of whole blood in healthy or pathological states, and compare the simulations with experimental results involving apparent viscosity and other relevant parameters. Finally, while the approach discussed here is sufficiently general to address a broad spectrum of hematologic disorders including certain types of cancer, this paper specifically deals with results obtained using this computational framework for blood flow in malaria and sickle cell anemia.

60 APPLIED LIFE SCIENCES↗

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗

Quantifying hydrate solidification front advancing using method of characteristics

Here, we develop a one-dimensional analytical solution based on the method of characteristics to explore hydrate formation from gas injection into brine-saturated sediments within the hydrate stability zone. Our solution includes fully coupled multiphase and multicomponent flow and the associated advective transport in a homogeneous system. Our solution shows that hydrate saturation is controlled by the initial thermodynamic state of the system and changed by the gas fractional flow. Hydrate saturation in gas-rich systems can be estimated by 1 – cl 0 /cl e when Darcy flow dominates, where cl 0 is the initial mass fraction of salt in brine, and cl e is the mass fraction of salt in brine at three-phase (gas, liquid, and hydrate) equilibrium. Hydrate saturation is constant, gas saturation and gas flux decrease, and liquid saturation and liquid flux increase with the distance from the gas inlet to the hydrate solidification front. The total gas and liquid flux is constant from the gas inlet to the hydrate solidification front and decreases abruptly at the hydrate solidification front due to gas inclusion into the hydrate phase. The advancing velocity of the hydrate solidification front decreases with hydrate saturation at a fixed gas inflow rate. This analytical solution illuminates how hydrate is formed by gas injection (methane, CO 2 , ethane, propane) at both the laboratory and field scales.

58 GEOSCIENCES↗

Numerical Simulation of an Industrial Fluid Catalytic Cracking Regenerator

Fluid catalytic cracking (FCC) is one of the most important conversion processes in petroleum refineries, and the FCC regenerator is a key part of an FCC unit utilized in the recovery of solid catalyst reactivity by burning off the deposited coke on the catalyst surface. Furthermore, a three-dimensional multiphase, multispecies reacting flow computational fluid dynamics (CFD) model was established to simulate the flow and reactions inside an FCC regenerator. The Euler–Euler approach, where the two phases (gas and solid) are considered to be continuous and fully interpenetrating, is employed. The model includes gas–solid momentum exchange, gas–solid heat exchange, gas–solid mass exchange, and chemical reactions. Chemical reactions incorporated into the model simulate the combustion of coke which is present on the catalyst surface. We validated the simulation results using plant data.

42 ENGINEERING↗

HPC Institutional Computing Project: W15_lesreactiveflow KIVA-hpFE Development: A Robust and Accurate Engine Modeling Software

KIVA-hpFE is a high performance computer software for solving the physics of multi-species and multiphase turbulent reactive flow in complex geometries having immersed moving parts. The code is written in Fortran 90/95 and can be used on any computer platform with any popular complier. The code is in two versions, a serial version and a parallel version utilizing MPICH2 type Message Passing Interface (MPI or Intel MPI) for solving distributed domains. The parallel version is at least 30x faster than the serial version and much faster than our previous generation of parallel engine modeling software, by many factors. The 5th generation algorithm construction is a Galerkin type Finite Element Method (FEM) solving conservative momentum, species, and energy transport equations along with two-equation turbulent model k-ω Reynolds Averaged Navier-Stokes (RANS) model and a Vreman type dynamic Large Eddy Simulation (LES) method. The LES method is capable modeling transitional flow from laminar to fully turbulent; therefore, this LES method does not require special hybrid or blending to walls. The FEM projection method also uses a Petrov-Galerkin (P-G) stabilization along with pressure stabilization. We employ hierarchical basis sets, constructed on the fly with enrichment in areas associated with relatively larger error as determined by error estimation methods. In addition, when not using the hp-adaptive module, the code employs Lagrangian basis or shape functions. The shape functions are constructed for hexahedral, prismatic and tetrahedral elements. The software is designed to solve many types of reactive flow problems, from burners to internal combustion engines and turbines. In addition, the formulation allows for direct integration of solid bodies (conjugate heat transfer), as in heat transfer through housings, parts, cylinders. It can also easily be extended to stress modeling of solids, used in fluid structure interactions problems, solidification, porous media modeling and magneto hydrodynamics.

97 MATHEMATICS AND COMPUTING↗

Developing Enzyme Immobilization with Fibrous Membranes: Longevity and Characterization Considerations

Fibrous membranes offer broad opportunities to deploy immobilized enzymes in new reactor and application designs, including multiphase continuous flow-through reactions. Enzyme immobilization is a technology strategy that simplifies the separation of otherwise soluble catalytic proteins from liquid reaction media and imparts stabilization and performance enhancement. Flexible immobilization matrices made from fibers have versatile physical attributes, such as high surface area, light weight, and controllable porosity, which give them membrane-like characteristics, while simultaneously providing good mechanical properties for creating functional filters, sensors, scaffolds, and other interface-active biocatalytic materials. This review examines immobilization strategies for enzymes on fibrous membrane-like polymeric supports involving all three fundamental mechanisms of post-immobilization, incorporation, and coating. Post-immobilization offers an infinite selection of matrix materials, but may encounter loading and durability issues, while incorporation offers longevity but has more limited material options and may present mass transfer obstacles. Coating techniques on fibrous materials at different geometric scales are a growing trend in making membranes that integrate biocatalytic functionality with versatile physical supports. Biocatalytic performance parameters and characterization techniques for immobilized enzymes are described, including several emerging techniques of special relevance for fibrous immobilized enzymes. Diverse application examples from the literature, focusing on fibrous matrices, are summarized, and biocatalyst longevity is emphasized as a critical performance parameter that needs increased attention to advance concepts from lab scale to broader utilization. This consolidation of fabrication, performance measurement, and characterization techniques, with guiding examples highlighted, is intended to inspire future innovations in enzyme immobilization with fibrous membranes and expand their uses in novel reactors and processes.

59 BASIC BIOLOGICAL SCIENCES↗

Vortex generator for flow control

Fluidics flow control of a multiphase supply using a cylindrical chamber is achieved by introducing the supply flow radially into the chamber. The supply flow exits through a port in the center at the chamber. A control fluid is then introduced tangentially about 90.degree. upstream from the supply port. A second control fluid port may be added about 90.degree. upstream from the first control fluid port, but preferably two sets of supply and control ports are added with like ports diametrically opposite each other. The control fluid flows against the circular wall of the control chamber, which introduces a vortex in the flow of the supply flow that decays into a spiral path to the exit port in the center of the chamber. The control flow rate may thus be used to control the spiral path, and therefore the supply flow rate through the exit port.

Collins, Jr., Earl R.↗

Launching Liquid Slugs Through Tube Networks: Investigating Multiphase Liquid Slug Acceleration Behaviors in Spacecraft Propulsion Systems using 3D Multiphase VOF CFD Simulations and High-Speed Flow-Visualization Validation Experiments

Propellant management in spacecraft propulsion systems is complex. In many current and future crewed and robotic spacecraft propulsion systems, a number of unintended or unavoidable scenarios can occasionally lead to liquid “slugs” of propellant accumulating in unwanted locations and thereafter being rapidly accelerated through complex and arbitrary tubing networks otherwise filled with vapor or gas. To develop better understanding of the multiphase fluid dynamics associated with these “slug launch” scenarios, NASA Marshal Space Flight Center’s (MSFC) ER42 branch – the propulsion fluid dynamics research branch – conducted 3D multiphase transient Volume of Fluid (VOF) CFD simulations using an in-house tool called LOCI-Stream VOF on semi-canonical tube networks with straight sections, bends, and bend complexes. In addition, high-speed flow visualization validation experiments using propellants were conducted on similar tube network geometries at the NASA White Sands Test Facility (WSTF). These simulations and flow-visualization experiments found these scenarios lead to a variety of unique multiphase fluid dynamic effects involving the leading and trailing edges of the slug in both straight sections and curved bends as well as the progressive erosion, acceleration, and eventual “punch-through” of the driving gas through the liquid slug. Understanding these multiphase fluid dynamic effects has led to unique and often counter-intuitive observations which have been of critical relevance to important engineering concerns associated with these “slug launch” scenarios.

Multiphase Fluid Dynamics↗

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↗

High-speed characterization of two-phase flow and bubble dynamics in titanium felt porous media for hydrogen production

Bubble dynamics and two-phase flow phenomena are closely related to the performance of proton exchange membrane electrolyzer cells (PEMECs). This paper reports an in-situ study of the oxygen bubble behavior and associated multiphase evolutions in the anode side of PEMECs with titanium (Ti) felt liquid gas diffusion layers (LGDLs) by a high-speed visualization system. The micro oxygen bubble dynamics was captured and analyzed at different locations and virous operating conditions. The results show that the bubble detachment frequency and detachment diameter greatly increase with the operating current density. Additionally, they are significantly impacted by the local pore structure and morphology of Ti felt LGDLs. In the flow channels, there exist only several discrete micro bubbles at a low current density (0.04 A/cm 2 ) and a large flow velocity (133 mm/s). At a current density (0.2 A/cm 2 ) and a flow velocity (67 mm/s), a number of gas slugs are formed in the follow channels, in addition to discrete micro bubbles. At a high current density (1 A/cm 2 ) and a flow velocity (67 mm/s), more bubbles appear in the channel, and the flow field is dominated by slug or annular flows. These investigations can help to better understand the two-phase flow and bubble detachment mechanism, and provide a foundation for electrochemical reaction, multiphase flow studies and optimize the design of gas diffusion layers and flow fields for PEMECs in the future.

08 HYDROGEN↗

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗