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Data supporting the article titled "Heterogeneous Multiphase Flow Properties of Volcanic Rocks and Implications for Noble Gas Transport from Underground Nuclear Explosions"

The submission is a Reproducible Research (RR) data archive that contains the supporting multiphase fluid flow and curve fitting results of the Vadose Zone Journal article titled: "Heterogeneous Multiphase Flow Properties of Volcanic Rocks and Implications for Noble Gas Transport from Underground Nuclear Explosions." The article's DOI number is the following: https://doi.org/10.1002/vzj2.20123. Please see the "Methods and Materials" section of the journal article and the ReadMe.txt in the RR_ARCHIVE folder for further details. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND Number: SAND2021-3407 O.

mercury injection capillary pressure↗

A new coupled multiphase flow–finite strain deformation–fault slip framework for induced seismicity

Production of hydrocarbons and water from subsurface reservoirs are known to cause permanent deformation of the reservoir and seismicity along faults both of which are detrimental to sustainable development of natural resources. Most of the prior studies on understanding fluid flow-induced plasticity and seismicity have focused on one or the other phenomenon due to the numerical difficulty associated with simultaneous modeling of the two failure phenomena because stress and deformation evolve non-linearly in both plasticity and seismicity. However, in reservoirs undergoing long-term production, plastic failure can alter the stress paths of points on a fault such that the onset, location, and magnitude of actual seismic events can no longer be predicted by a poroelastic simulation due to inaccurate stress and deformation history. We present a computational framework for coupled multiphase flow, finite strain poroplastic deformation, and dynamic fault slip and use it to understand the impact of plastic deformation on the onset, location, and magnitude of induced fault slip events. We evaluate the impact of plasticity on reservoir pressure, deformation, induced stress, and fault slip by comparing infinitesimal strain elastic and finite strain poro-elastoplastic models. For real-world applications, we consider different scenarios where the reservoir is either mechanically weaker or stronger than the caprock. We analyze the stress evolution as a function of the change in reservoir pressure to understand the role of contrast in reservoir and caprock elastic moduli on geomechanical stability. The results show that the poroplastic reservoir exhibits larger vertical deformation and delayed slip than the poroelastic reservoir after the same amount of oil production. For the same amount of pressure drop, a reservoir with a smaller modulus than the caprock displays a larger vertical displacement and an earlier onset of both plastic failure and fault slip. For a reservoir with a larger modulus than the caprock, vertical displacement is larger on the reservoir top boundary and smaller on the ground surface, and a higher pressure drop is needed to induce plastic failure and fault slip.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multiscale Experiments and Multiphysics Simulation of Multiphase Flow for Transportable Small Modular Reactors

A new type of safe, small, transportable nuclear reactor would address the intense and ever-growing global demand for energy produced via a resilient, carbon-free energy source. In this regard, transportable small modular reactors (SMRs) are being designed and developed for electricity generation within small/micro-grid/off-grid isolated systems, as well as for heat generation in industrial/residential applications. These reactors feature the capability to be fully factory fabricated and then directly transported to utilities’ sites as “plug-and-play” systems. Research and development (R&D) programs are underway at Idaho National Laboratory (INL) to successfully design, develop, and demonstrate such safe-by-design mobile reactor technologies, in collaboration with partner organizations. Multiscale experimental facilities and multiphysics simulation tools are required for reactor design verification and validation (V&V), and licensing. These advanced reactors are intended to feature passive safety systems such as passive containment cooling systems (PCCS), which consist of multiphase flows and multispecies distributions. This seminar talk will focus on designing and analyzing transportable SMR PCCS by using multiscale experiments and multiphysics computational fluid dynamics (CFD) simulations to support reactor licensing and safety. The corresponding research challenges are addressed via supportive verification and validation results generated by the models and simulation tools in combination with selective parametric and uncertainty analysis. This solution approach could blaze the trail for commercial adoption of such technologies. The facilities, simulation capabilities, and research opportunities available at INL in regard to such reactors and the integrated energy systems with which they go hand in hand are also discussed briefly, and may spark interest in deeper research as well as new collaborative projects.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

OpenACC offloading of the MFC compressible multiphase flow solver on AMD and NVIDIA GPUs

GPUs are the heart of the latest generations of supercomputers. We efficiently accelerate a compressible multiphase flow solver via OpenACC on NVIDIA and AMD Instinct GPUs. Optimization is accomplished by specifying the directive clauses gang vector and collapse. Further speedups of six and ten times are achieved by packing user-defined types into coalesced multidimensional arrays and manual inlining via metaprogramming. Additional optimizations yield seven-times speedup of array packing and thirty-times speedup of select kernels on Frontier. Weak scaling efficiencies of 97% and 95% are observed when scaling to 50% of Summit and 87% of Frontier. Strong scaling efficiencies of 84% and 81% are observed when increasing the device count by a factor of 8 and 16 on V100 and MI250X hardware. The strong scaling efficiency of AMD’s MI250X increases to 92% when increasing the device count by a factor of 16 when GPU-aware MPI is used for communication.

Wilfong, Benjamin↗

The application of single particle hydrodynamics in continuum models of multiphase flow

A review of the application of single particle hydrodynamics in models for the exchange of interphase momentum in continuum models of multiphase flow is presented. Considered are the equations of motion for a laminar, mechanical two phase flow. Inherent to this theory is a model for the interphase exchange of momentum due to drag between the dispersed particulate and continuous fluid phases. In addition, applications of two phase flow theory to de-mixing flows require the modeling of interphase momentum exchange due to lift forces. The applications of single particle analysis in deriving models for drag and lift are examined.

Decker, Rand↗

Multiphase flow and granular mechanics

In this perspective we provide a brief overview of the state of knowledge and recent progress in the area of multiphase flow through deformable granular media. We show, with many examples, that the interplay between viscous, capillary, and frictional forces at the pore scale determines the mode of fluid invasion. We pay particular attention to the central role of wettability on the morphology of granular-pack deformation and failure. Beyond their intrinsic interest as processes that give rise to spectacular pattern formation, these coupled phenomena in granular media can control continental-scale fluxes like methane venting from the seafloor and geohazards like earthquakes and landslides. Finally, we conclude this perspective by pointing to fundamental knowledge gaps and exciting avenues of research.

42 ENGINEERING↗

Polysiloxane coatings on microspheres based on Multiphase Flow with Interface Exchange-Discrete Element Modelling

Polysiloxane coatings on yttria stabilized zirconia (YSZ) microspheres of 500 μm were simulated in a spout fluidized bed coater using Multiphase Flow with Interface Exchange-Discrete Element Modelling (MFiX-DEM). In this work, two different coater configurations were developed to study the influence of gas velocity and its distribution on particle dynamics. The presence of the Wurster tube not only enhances the distribution but also increases the overall residence time of the particles. Investigations were also carried out with different Wurster tube positions (normal, 10% and 20% lowered from its initial position). Among these, 20% lowered Wurster tube position demonstrated the most effective coating process. The effects of gas inlet pressure on the average gas velocity and the distribution of particles were analyzed. More than 97% of the particles can be retained. The derived results, including average gas velocity, particle retention percentage, and distribution of particles with gas velocity, are being used to guide the experimental work in obtaining defect-free coatings for YSZ microspheres.

36 MATERIALS SCIENCE↗

Mimicking Geologic Depositional Fabrics for Multiphase Flow Experiments

A novel laboratory technique is presented for generating two-dimensional beadpacks with reproducible natural geologic sedimentary bedforms. The heterogeneous beadpacks are deposited in a 0.6 m × 0.6 m × 0.02 m glass slab chamber using a programmable two-axis linear actuator. The method takes advantage of natural mechanical sorting processes, along with the ability to program the motion of the arm, to efficiently build cross-beds and ripple laminae similar to those seen in natural water-lain clastic deposits. By using a mixture of grain sizes (200 to 800 μm diameter), depositional fabrics with multiscale heterogeneity (mm to dm) are generated. Reproducibility tests show very high correlation among multiple fabric realizations produced with similar inputs. After introducing this first-of-a-kind capability to produce depositionally realistic fabrics at scales larger than that of rock cores, a demonstrative study is presented that illustrates gravity unstable multiphase flow which is relevant in the context of CO 2 sequestration. Preliminary results highlight the dramatic impact small scale capillary heterogeneities have on multiphase immiscible displacement and can help bridge understanding between core scale experiments and reservoir scale observations.

54 ENVIRONMENTAL SCIENCES↗

Mechanisms for Microseismicity Occurrence Due to CO 2 Injection at Decatur, Illinois: A Coupled Multiphase Flow and Geomechanics Perspective

Here, we numerically investigate the mechanisms that resulted in induced seismicity occurrence associated with CO 2 injection at the Illinois Basin–Decatur Project (IBDP). We build a geologically consistent model that honors key stratigraphic horizons and 3D fault surfaces interpreted using surface seismic data and microseismicity locations. We populate our model with reservoir and geomechanical properties estimated using well-log and core data. We then performed coupled multiphase flow and geomechanics modeling to investigate the impact of CO 2 injection on fault stability using the Coulomb failure criteria. We calibrate our flow model using measured reservoir pressure during the CO 2 injection phase. Our model results show that pore-pressure diffusion along faults connecting the injection interval to the basement is essential to explain the destabilization of the regions where microseismicity occurred, and that poroelastic stresses alone would result in stabilization of those regions. Slip tendency analysis indicates that, due to their orientations with respect to the maximum horizontal stress direction, the faults where the microseismicity occurred were very close to failure prior to injection. These model results highlight the importance of accurate subsurface fault characterization for CO 2 sequestration operations.

58 GEOSCIENCES↗

Optimization of a Cyclone Using Multiphase Flow Computational Fluid Dynamics

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

42 ENGINEERING↗

Comprehensive comparison of pore-scale models for multiphase flow in porous media

Significance The simultaneous flow of multiple fluid phases through a porous solid occurs in many natural and industrial processes. Microscale physical mechanisms such as the relative affinity of the solid for the fluids (i.e., wettability), capillarity, and viscosity combine with pore geometry to produce a wide variety of macroscopic flow patterns. Pore-scale modeling is an essential tool to connect microscale mechanisms with macroscopic patterns, but quantitative comparisons between different models, and with experimental data, are lacking. Here, we perform an unprecedented comparison of state-of-the-art models from 14 leading groups with a recent experimental dataset. The results underscore the challenges of simulating multiphase flows through porous media, highlighting specific areas for further effort in what is already a flourishing field of research.

36 MATERIALS SCIENCE↗

Multiphase flow studies for microscale hydrodynamics in the structured packed column

Post combustion carbon capture by solvent absorption in a structured packed column is a promising technology for mitigating greenhouse gas emissions. Computational fluid dynamic (CFD) modelling of such a column is a challenging multiscale problem due to the range in length and time scales. The microscale hydrodynamics play a key role in the overall column efficiency with the interfacial area significantly influencing the mass transfer between the gas and liquid phases. In this context, multiphase flow simulations using the volume of fluid (VOF) method in a representative elementary unit (REU) of the packed column can provide fundamental insights into the microscale hydrodynamics, such as, interfacial area and liquid holdup. The present paper systematically examines the impact of various factors (e.g., physical properties and contact angle) on the interfacial area. The results are compared with existing correlations and a scaling analysis is also performed. The solvent physical properties are characterized by the Kapitza number (Ka), a dimensionless number that depends only on fluid properties. So that the Ka number decreases with increasing viscosity. At a fixed liquid load, the interfacial area and liquid holdup are observed to increase with decreasing Ka number. The impact of contact angle (i.e., solid surface characteristics) is effectively investigated by modifying the wall boundary conditions. The interfacial area and liquid holdup are found to decrease with increasing contact angle. Subsequently, a phenomenological correlation for interfacial area is proposed that includes the impact of these parameters. Finally, this correlation may be used to predict the interfacial area for gas-liquid flow in a structured packing for rivulet to fully wetted flow regimes.

42 ENGINEERING↗

Simulation of coupled multiphase flow and geomechanics in porous media with embedded discrete fractures

In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using uncoupled methods. In recent years, significant research has focused on discretization strategies for these coupled systems, particularly in the presence of complicated fracture network geometries. In this work, we explore a finite-volume discretization for the multiphase flow equations coupled with a finite-element scheme for the mechanical equations. Fractures are treated as lower dimensional surfaces embedded in a background grid. Interactions are captured using the embedded discrete fracture model (EDFM) and the embedded finite element method (EFEM) for the flow and the mechanics, respectively. This nonconforming approach significantly alleviates meshing challenges. EDFM considers fractures as lower dimension finite volumes that exchange fluxes with the rock matrix cells. The EFEM method provides, instead, a local enrichment of the finite-element space inside each matrix cell cut by a fracture element. Both the use of piecewise constant and piecewise linear enrichments are investigated. They are also compared to an extended finite element approach. One key advantage of EFEM is the element-based nature of the enrichment, which reduces the geometric complexity of the implementation and leads to linear systems with advantageous properties. Synthetic numerical tests are presented to study the convergence and accuracy of the proposed method. It is also applied to a realistic scenario, involving a heterogeneous reservoir with a complex fracture distribution, to demonstrate its relevance for field applications.

58 GEOSCIENCES↗

A consistent and conservative volume distribution algorithm and its applications to multiphase flows using Phase-Field models

In the present study, the multiphase volume distribution problem, where there can be an arbitrary number of phases, is addressed using a consistent and conservative volume distribution algorithm. The proposed algorithm satisfies the summation constraint, the conservation constraint, and the consistency of reduction. The first application of the volume distribution algorithm is to determine the Lagrange multipliers in multiphase Phase-Field models that enforce the mass conservation, and a multiphase conservative Allen-Cahn model that satisfies the consistency of reduction is developed. A corresponding consistent and conservative numerical scheme is developed for the model. The multiphase conservative Allen-Cahn model has a better ability than the multiphase Cahn-Hilliard model to preserve under-resolved structures. The second application is to develop a numerical procedure, called the boundedness mapping, to map the order parameters, obtained numerically from a multiphase model, into their physical interval, and at the same time to preserve the physical properties of the order parameters. Along with the consistent and conservative schemes for the multiphase Phase-Field models, the numerical solutions of the order parameters are reduction consistent, conservative, and bounded, which are theoretically analyzed and numerically validated. Then, the multiphase Phase-Field models are coupled with the momentum equation by satisfying the consistency of mass conservation and the consistency of mass and momentum transport, thanks to the consistent formulation. Finally, it is demonstrated that the proposed model and scheme converge to the sharp-interface solution and are capable of capturing the complicated multiphase dynamics even when there is a large density and/or viscosity ratio.

42 ENGINEERING↗

Optimal surface-tension isotropy in the Rothman-Keller color-gradient lattice Boltzmann method for multiphase flow

The Rothman-Keller color-gradient (CG) lattice Boltzmann method is a popular method to simulate two-phase flow because of its ability to deal with fluids with large viscosity contrasts and a wide range of interfacial tensions. Here, two fluids are labeled red and blue, and the gradient in the color difference is used to compute the effect of interfacial tension. It is well known that finite-difference errors in the color-gradient calculation lead to anisotropy of interfacial tension and errors such as spurious currents. Here, we investigate the accuracy of the CG calculation for interfaces between fluids with several radii of curvature and find that the standard CG calculations lead to significant inaccuracy. Specifically, we observe significant anisotropy of the color gradient of order 7% for high curvature of an interface such as when a pinchout occurs. We derive a second order accurate color gradient and find that the diagonal nearest neighbors can be weighted differently than in the usual color-gradient calculation such that anisotropy is minimized to a fraction of a percent. The optimal weights that minimize anisotropy for the smallest radius of curvature interface are found to be w = (0.298, 0.284, 0.275) for diagonal nearest neighbors for the cases of the interface smoothing parameter β = (0.5, 0.7, 0.99), somewhat higher than the w = 0.25 value derived by Leclaire et al. [Leclaire, Reggio, and Trepanier, Computers and Fluids 48, 98 (2011)] based on obtaining isotropic errors to second order. We find that use of these optimal w values yields over a factor of 10 decrease in anisotropy and over a factor of 30 decrease in mean anisotropy relative to using the standard w = 1 value. And we find a factor of about 2 decrease in the anisotropic error and up to factor 15 decrease in mean anisotropic error relative to the choice of w = 0.25 for small radius of curvature interfaces. The improved CG calculations will allow the method to be more reliably applied to studies of phenomenology and pore scale processes such as viscous and capillary fingering, and droplet formation where surface-tension isotropy of narrow fingers and small droplets plays a crucial role in correctly capturing phenomenology. We present an example illustrating how different phenomena can be captured using the improved color-gradient method. Namely, we present simulations of a wetting fluid invading a fluid filled pipe where the viscosity ratio of fluids is unity in which droplets form at the transition to fingering using the improved CG calculations that are not captured using the standard CG calculations. We present an explanation of why this is so which relates to anisotropy of the surface tension, which inhibits the pinchouts needed to form droplets.

58 GEOSCIENCES↗

Innovative Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Numerical simulation of non-isothermal multiphase porous flow combined with reactive transport is used in a wide range of applications, which include nuclear waste repositories, enhanced recovery of petroleum reservoirs, contaminant remediation, geothermal engineering, and carbon sequestration. Understanding and predicting underground phenomena can have enormous impact on how to deal with world issues like climate change, clean water, and renewable energy. The main motivation for this proposal arises from safety assessment of future nuclear waste repositories using the U.S. Department of Energy (DOE) Geologic Disposal Safety Assessment (GDSA) Framework, and performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the nation's only active nuclear waste repository in Carlsbad, New Mexico. I am a technical staff member at Sandia National Laboratories involved in both projects.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A Multiscale Approach to Simulate Non‐Isothermal Multiphase Flow in Deformable Porous Materials

Coupled thermal, hydraulic, and mechanical processes in porous materials play important roles in several energy and environmental technologies. The Darcy-Brinkman-Biot (DBB) framework has proven effective in modeling multiphase fluid flow in deformable porous solids across both pore and Darcy scales, including in systems where fractures coexist with a porous matrix. In this study, we extend the DBB framework, originally designed for isothermal conditions, to address non-isothermal problems by incorporating an energy conservation equation. The resulting solver, hybridBiotThermalInterFoam, enables simulations of coupled multiphase fluid flow, heat transfer, and solid deformation in hybrid-scale systems containing both solid-free regions and ductile porous domains. The new solver is validated through comparisons with analytical solutions and, also, against established heat transfer solvers chtMultiRegionFoam and compressibleInterFoam. Further, a series of 2D and 3D case studies, including two-phase heat transfer in solid-free, static, or deformable porous media, highlights the solver's capacity to simulate complex flow dynamics and heat transport in systems involving high mobility ratios, viscous fingering, and fracture propagation. Our results establish the feasibility of incorporating thermal effects in simulations of a wide variety of energy geotechnics and environmental applications, including enhanced hydrocarbon recovery, soil remediation, and enhanced geothermal energy systems.

04 OIL SHALES AND TAR SANDS↗

Turbulent Mixing of Multiphase Flow

Thus we conduct numerical simulations of multiphase fluids stirred by two-dimensional turbulence to assess the possibility of self-similar drop size distribution in turbulence. In our turbulence simulations, we also explore the non-diffusive limit, where molecular mobility for the interface is vanishing. Special care is needed to transport the non-diffusive interface. Numerically, we use the particle level set method to evolve the interface. Instead of using the usual methods to calculate the surface tension force from the level set function, we reconstruct the interface based on phase- field modeling, and calculate the continuum surface tension forcing from the reconstructed interface.

Young, Y.-N.↗