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DOE OSTI2023

User’s Manual for Seal_Flux: A Seal Barrier Reduced-Order Model (Update)

This report provides a brief description on the use of the Seal_Flux computer program developed as part of the effort to quantify the risk of geologic storage of carbon dioxide (CO 2 ) under the U.S. Department of Energy’s (DOE) National Risk Assessment Partnership (NRAP). The Seal_Flux code simulates the flow of CO 2 through a low permeability rock horizon or seal formation overlying the storage reservoir into which CO 2 is injected. A two-phase, relative permeability approach with Darcy’s law is used for one-dimensional (1D) flow computations of CO 2 through the horizon in the vertical direction. The code also allows the simulation of time-dependent processes that can influence such flow. However, as part of its design, Seal_Flux is what can be termed a “reduced-order model” (ROM) and is not intended as a full-functioning flow code. The theory and simulation in the code is streamlined and directed towards the implementation of Monte Carlo risk analyses of CO 2 transport or as termed in this context as “leakage.” While presented in this report as a stand-alone tool, the Seal_Flux code is intended to function in the future as one of several models as part of an integrated, systems-level model of CO 2 storage performance. Finally, the code is written in Python 3.10 to provide an open framework for further development by others and to assist in linking the code with other modules in an integrated assessment model.

58 GEOSCIENCES↗

DOE OSTI2024

Electrochemically driven carbon dioxide separation

This project explored the viability of a Ni(OH) 2 based hydroxide exchange membrane carbon capture (HEMCC) device for direct air capture. It is built off an H 2 fuel cell based HEMCC previously developed in the Yushan Yan group at University of Delaware. Taking the same membrane-based, electrochemically driven pH gradient concept, similar flux performance was able to be seen in the Ni(OH) 2 system as the H 2 system when using comparable current densities. The project produced two types of membrane electrode assemblies (MEA). The first was a traditional MEA with two electrodes and a membrane, the second was a flow-through membrane MEA. Consistent performance was achieved with the traditional MEA with an energy cost of 1.1 MWh∙ton -1 and flux of 82 kg∙m -2 ∙yr -1 . This was the most stable of the two designs. This project investigated strategies to improve performance with a flow-through membrane design. Two designs were made, one with a cast phase inversion membrane, and one with powdered membrane layer. The template phase inversion membrane achieved low pressure drop but had performance limitations due to a skin layer of membrane limiting CO 2 gas transport. The powdered membrane layer had better performance but higher pressure drop. Finally, using the powdered membrane, commercial battery materials were able to be used in order to achieve higher flux. This showed that the flow through membrane design does have the capability to overcome flux inefficiencies in the traditional MEA. Moreover, the process design of the system is proposed and given in this project. The process mass and energy balances were calculated for a reference plant of 1000 t/yr CO 2 capture, which contains several subsystems, e.g. air processing subsystem, electrical subsystem, and CO 2 purification and compression subsystem is designed and evaluated. Based on our calculation, When the power consumption for stack is 1 MWh t -1 CO 2 , Additional 382 kWh t -1 CO 2 will be consumed by other subsystem of the plant, i.e. The total power consumption of 1.38 MWh t -1 CO 2 , lower than the final milestone of 1.5 MWh t -1 CO 2 in this project.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Experimental Evaluation of Refrigerant Leak Characteristics for Different HVAC&R Equipment Types–Phase 2

The US Department of Energy (DOE) Building Technology Office (BTO) and the Air-conditioning, Heating & Refrigeration Technology Institute (AHRTI) collaborated to sponsor an experimental study of refrigerant leak characteristics at Oak Ridge National Laboratory (ORNL); AHRTI project 9012. The project has been conducted in two phases with objectives to conduct refrigerant leak tests on several heating, ventilating, air-conditioning and refrigeration (HVAC&R) systems under operating conditions representative of actual applications to document the pressure decay rate and the mass flow rate of leaked refrigerant as a function of time. Phase 1 of the project ran from late 2017 to late 2018 with refrigerant leaks imposed on five systems and the collection of data to meet the project objectives. Systems chosen covered three air-conditioning (AC) applications (packaged terminal AC or PTAC, 3-ton residential split system AC, and 5-ton packaged rooftop AC) and two refrigeration applications (split system unit cooler, and standalone display case). AHRTI members donated the test systems used for the project. The systems were tested at two different leak rates (catastrophic high rate simulating full line break and a lower flow rate), two leak locations (high-pressure side and low-pressure side), and two operating conditions (compressor ON or OFF). Phase 1 results were summarized in a project report by Baxter, et al. (2019)1. The leak rates imposed in Phase 1 led to much more rapid charge releases than the more typical much slower rates seen in practice that would take days, weeks, or months to empty a system of its entire charge. For Phase 2, the project sponsors asked that the “higher” leak rate target a total charge release time of about 4 min. This was intended to represent a “reasonable” worst case release scenario to match the refrigerant leak rate assumption used in the International Electrotechnical Commission (IEC) standard IEC 60335-2-40 (2016 version [IEC 2016]. A charge release time of about 20–40 min (leak release rate 5 to 10 times lower than higher rate) was targeted for the “lower” leak rate. This report provides a summary of the Phase 2 effort. Two additional HVAC systems were selected for testing in this phase. First was a multi-split air-conditioning (MS-AC) system with one outdoor section and two indoor units and a nameplate refrigerant charge of 1.75 kg (3.86 lb.) of R-410A. The MS-AC was tested in cooling only or AC operation. Second was a split system heat pump coupled to two different representative supply duct systems (HP-duct) and a nameplate charge of 3.83 kg (8.44 lb.) of R-410A. This system was tested in both space heating and AC modes. As in Phase 1 of the project, all tests were conducted using R-410A.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Dual Phase Change Thermal Diodes with High Rectification for Thermal Management near Room Temperature

Thermal diodes are passive systems that modulate their thermal resistance depending on the direction of temperature gradient, thereby allowing preferential directional heat flow. A dual phase thermal diode consists of a junction between two phase change materials that have opposing temperature-dependent thermal conductivity trends, and whose performance (i.e., rectification ratio) is related to the ratio of the thermal conductivities of the different phases. In this work, a dual phase change diode with a rectification ratio of ~3.5 for an applied temperature bias of ~40 K is presented, which is among the highest-performing junction diodes based on phase change materials at the macroscale for near room temperature applications. The diode is composed of an aqueous solution of poly(N-isopropylacrylamide), a thermo-responsive polymer, and calcium chloride hexahydrate -- a solid-liquid phase change material. Experimental insights are provided into the contributions of different heat transfer mechanisms, conduction, and convection, and the effect of concentration of the thermo-responsive polymer.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Collaborative investigation of the internal flow and near-nozzle flow of an eight-hole gasoline injector (Engine Combustion Network Spray G)

The internal details of fuel injectors have a profound impact on the emissions from gasoline direct injection engines. However, the impact of injector design features is not currently understood, due to the difficulty in observing and modeling internal injector flows. Gasoline direct injection flows involve moving geometry, flash boiling, and high levels of turbulent two-phase mixing. In order to better simulate these injectors, five different modeling approaches have been employed to study the engine combustion network Spray G injector. Here these simulation results have been compared to experimental measurements obtained, among other techniques, with X-ray diagnostics, allowing the predictions to be evaluated and critiqued. The ability of the models to predict mass flow rate through the injector is confirmed, but other features of the predictions vary in their accuracy. The prediction of plume width and fuel mass distribution varies widely, with volume-of-fluid tending to overly concentrate the fuel. All the simulations, however, seem to struggle with predicting fuel dispersion and by inference, jet velocity. This shortcoming of the predictions suggests a need to improve Eulerian modeling of dense fuel jets.

ECN↗

DOE OSTI2024

Influence of Cross Perturbations on Turbulent Kelvin–Helmholtz Instability

Kelvin–Helmholtz instability has been studied extensively in 2D. This study attempts to address the influence of turbulent flow and cross perturbation on the growth rate of the instability and the development of mixing layers in 3D by means of direct numerical simulation. Two perfect gases are considered to be working fluids moving as opposite streams, inducing shear instability at the interface between the fluids and resulting in Kelvin–Helmholtz instability. The results show that cross perturbation affects the instability by increasing the amplitude growth while adding turbulence has almost no effect on the amplitude growth. Furthermore, by increasing the turbulence intensity, a more distinct presence of the inner flow can be seen in the mixing layer of the two phases, and the presence of turbulence expands the range of high-frequency motion significantly due to turbulence structures. The results give a basis for which 3D Kelvin–Helmholtz phenomena should be further investigated using numerical simulation for predictive modeling, beyond the use of simplified 2D theoretical models.

Sementilli, Mae (ORCID:0000000207125928)↗

DOE OSTI2022

Vapor-Phase Aggregation of Cerium Oxide Nanoparticles in a Rapidly Cooling Plasma

Local conditions, such as temperature and oxygen availability, have a pronounced effect on the formation and evolution of fallout following a nuclear explosion. While the behavior of nuclear-relevant materials such as uranium has begun to be explored under a wider range of environments, little is known about the behavior of plutonium. Here, using cerium as a surrogate, we track the vapor-phase aggregation of cerium oxide nanoparticles created in a plasma flow reactor under conditions of controlled temperature at two different oxygen fugacities. In situ optical emission spectroscopy is used to measure the variations in the spectral intensity of atomic and molecular species with temperature and oxygen content. We find that the relative rate of gas-phase oxidation of cerium is highly dependent on both temperature and local redox conditions within the flow reactor, to the extent that doubling the oxygen availability effectively doubles the amount of vapor-phase cerium monoxide at high temperatures (>2000 K). Condensed cerium oxide nanoparticles are also collected and analyzed ex situ via transmission electron microscopy and grazing-incidence small-angle X-ray scattering to determine their elemental composition, crystal structure, and size distribution. The size and morphology of the condensed nanoparticles are independent of local redox conditions, forming the same crystal type with the same size distribution regardless of oxygen availability. Postcondensation particle evolution, however, is found to be predominantly driven by temperature, with the average particle size increasing as particles cool and subsequently aggregate. These results expand our understanding of the chemical and physical behavior of refractory oxides that form during the early stages of fallout formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

On Two-Phase Pressure and Temperature Equilibration with Mie-Grüneisen Equations of State

In the course of reactive flow modeling, the phases of high explosive (HE) reactants and products introduce additional degrees of freedom to the underlying hydrodynamic equations of compressible reactive fluid mechanics. Hydrodynamic simulations track the bulk (mixture) conservation properties of mass, momentum and energy. When multiple phases are introduced, one must decide on appropriate closure rules to determine the relative phase volumes and energy distribution between the phases. One typical closure is to assume that the phases are in pressure and temperature equilibrium. Here, the requisite equations of p-T equilibration are explored for Mie-Grüneisen Equations of State (EOS). Examples with Davis reactants and Davis products EOSs will be given. The Davis forms are used in both the WSD and AWSD reactive flow models.

42 ENGINEERING↗

DOE OSTI2022

Geologic Heterogeneity Controls on Trapping and Migration of CO 2

When CO 2 is injected into sedimentary basins, the fate of the buoyant CO 2 will be determined by how it interacts with the underlying geologic heterogeneities. Here we geologically print a cross-bedded pattern using two different bead sizes, and then conduct flow experiments to observe buoyant flow pathways, migration speed, and immobilized volumes. The amount of buoyant phase trapped under the heterogeneities is observed to vary by two orders of magnitude, with the controlling parameter being the size contrast between the coarse and fine grains that make up the structure. Furthermore, the results allow an estimate of heterogeneity trapping, and show how CO 2 trapping in aquifers can be experimentally evaluated before injection.

58 GEOSCIENCES↗

DOE OSTI2026

Experimental Investigation of Uranium and Iron Condensation from High-Temperature Plasma Conditions

We used a plasma flow reactor (PFR) to generate synthetic fallout nanoparticles from vapor-phase condensation of two different input concentrations of uranium and iron analytes (U/Fe = 1:1 and 1:2). Synthetic fallout from complex chemical matrices (e.g., mixtures of U and Fe) has not been generated in this setup before and allows for the observation of relative condensation and fractionation of nuclear debris. Experiments were conducted under two different temperature histories with variations in particle flow patterns along the PFR. Transmission electron microscopy (TEM) observation and analysis of the nanoparticles revealed variations in speciation of uranium oxides (UO 2 and α-UO 3 ) depending on the competition between flow mixing and oxygen sequestration by iron. A ternary metal oxide, UFeO 4 , was observed in addition to iron oxides (e.g., FeO and Fe 3 O 4 ), which suggests that fallout models should account for chemical speciation of ternary metal oxides (i.e., UFeO 4 ) and their relative condensation behaviors in addition to those of singular metal oxides (e.g., FeO and UO 2 ). X-ray Energy Dispersive Spectroscopy (EDS) elemental maps showed that some particles had Fe-rich cores surrounded by U-rich regions. This suggests that either condensed U oxides coagulate onto molten Fe oxides or that the increase in iron analyte concentration might drive the system toward a higher degree of supersaturation, leading to earlier formation of iron oxide particles and providing an energetically favored pathway for nucleation of uranium oxides around iron oxide particles.

and nuclear chemistry↗

DOE OSTI2020

effect of ambient pressure on the behavior of single-component fuels in a gasoline multi-hole injector

The injection characteristics of neat ethanol and pure isooctane are studied under different ambient pressure and temperature conditions. Injection underflash-boiling conditions can enhance liquid atomization and evaporation, providing the possibility of improvement in the fuel/air mixing. These superheated conditions often introduce phenomena that are not taken into account in the standard modeling of sprays for engine applications. The present work proposes a numerical investigation of the behavior of Engine Combustion Network's 8-hole spray-G injector, starting at the subcooled nominal condition and reducing the ambient pressure at constant low temperature to reach the flare flash-boiling condition. To initialize the properties of the injected fuel, the flow in the nozzle is simulated with a Eulerian approach, handling the two phases with a mixture model and the phase change, due to cavitation and flash boiling, with the Homogenous Relaxation Model. A map of the mixture's kinematic and thermal behavior is obtained at the interface between the injector and the chamber to initialize the Lagrangian simulations. A literature-based vaporization model is implemented to obtain the proper description of the characteristic features of a multi-hole spray under super-heated conditions, like plume-plume interaction. The numerical representation of the spray is validated in terms of penetration and radial spreading on DBI images, reproducing the light attenuation profiles caused by the presence of the liquid spray. Simulations show that coupled nozzle flow and spray calculations capture the spray morphology and shape better compared to calculations performed without considering the nozzle flow simulation details, especially under flare flash conditions.

Nocivelli, Lorenzo↗

DOE OSTI2020

Quantum interference of currents in an atomtronic SQUID

Quantum interference of currents is the most important and well known quantum phenomenon in a conventional superconducting quantum interference device (SQUID). Here, we report the observation of quantum interference of currents in an atomtronic SQUID. Analogous to a conventional SQUID, currents flowing through two junctions in an atomtronic SQUID interfere due to the phase difference from rotation. This interference results in modulation of critical currents. This modulation was observed for three different radii with clear modulation periods which were measured to be consistent with fundamental rotation rates. This observation shows the possibility of studying various interesting SQUID physics with an atomtronic SQUID and especially, macroscopic quantum phenomena with currents may be realized with an atomtronic SQUID toward the goal of quantum metrology of rotation sensing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Formation of Magnetically Truncated Accretion Disks in 3D Radiation-transport Two-temperature GRMHD Simulations

Multiwavelength observations suggest that the accretion disk in the hard and intermediate states of X-ray binaries (XRBs) and active galactic nucleus transitions from a cold, thin disk at large distances into a hot, thick flow close to the black hole (BH). However, the formation, structure, and dynamics of such truncated disks are poorly constrained due to the complexity of the thermodynamic, magnetic, and radiative processes involved. We present the first radiation-transport two-temperature general relativistic magnetohydrodynamic (GRMHD) simulations of truncated disks radiating at ~35% of the Eddington luminosity with and without large-scale poloidal magnetic flux. We demonstrate that when a geometrically thin accretion disk is threaded by large-scale net poloidal magnetic flux, it self-consistently transitions at small radii into a two-phase medium of cold gas clumps floating through a hot, magnetically dominated corona. This transition occurs at a well-defined truncation radius determined by the distance out to which the disk is saturated with magnetic flux. The average ion and electron temperatures in the semiopaque corona reach, respectively, $T_i$ ≳ 10 10 K and $T_e$ ≳ 5 × 10 8 K. The system produces radiation, powerful collimated jets, and broader winds at the total energy efficiency exceeding 90%, the highest ever energy extraction efficiency from a spinning BH by a radiatively efficient flow in a GRMHD simulation. This is consistent with jetted ejections observed during XRB outbursts. The two-phase medium may naturally lead to broadened iron line emission observed in the hard state.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Continuous and discontinuous transitions in the depinning of two-dimensional dusty plasmas on a one-dimensional periodic substrate

We report Langevin dynamical simulations are performed to study the depinning dynamics of two-dimensional dusty plasmas on a one-dimensional periodic substrate. From the diagnostics of the sixfold coordinated particles P 6 and the collective drift velocity V x , three different states appear, which are the pinning, disordered plastic flow, and moving ordered states. It is found that the depth of the substrate is able to modulate the properties of the depinning phase transition, based on the results of P 6 and V x , as well as the observation of hysteresis of V x while increasing and decreasing the driving force monotonically. When the depth of the substrate is shallow, there are two continuous phase transitions. When the potential well depth slightly increases, the phase transition from the pinned to the disordered plastic flow states is continuous; however, the phase transition from the disordered plastic flow to the moving ordered states is discontinuous. When the substrate is even deeper, the phase transition from the pinned to the disordered plastic flow states changes to discontinuous. When the depth of the substrate further increases, as the driving force increases, the pinned state changes to the moving ordered state directly, so that the disordered plastic flow state disappears completely.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Extreme shear-deformation-induced modification of defect structures and hierarchical microstructure in an Al–Si alloy

Abstract Extreme shear deformation is used for several material processing methods and is unavoidable in many engineering applications in which two surfaces are in relative motion against each other while in physical contact. The mechanistic understanding of the microstructural evolution of multi-phase metallic alloys under extreme shear deformation is still in its infancy. Here, we highlight the influence of shear deformation on the microstructural hierarchy and mechanical properties of a binary as-cast Al-4 at.% Si alloy. Shear-deformation-induced grain refinement, multiscale fragmentation of the eutectic Si-lamellae, and metastable solute saturated phases with distinctive defect structures led to a two-fold increase in the flow stresses determined by micropillar compression testing. These results highlight that shear deformation can achieve non-equilibrium microstructures with enhanced mechanical properties in Al–Si alloys. The experimental and computational insights obtained here are especially crucial for developing predictive models for microstructural evolution of metals under extreme shear deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning

The growing significance of shales and tight formations in the transition to less carbon-intensive and clean energy drives the research endeavor to understand the physics of gas flow within these systems. However, shales are composed of massively heterogeneous physical and chemical features. Most nano-sized pores connect to millimeter-scale fractures, leading to multiscale transport. These nano-scale pore throats demonstrate non-classical flow behavior, such as non-negligible slip velocities and adsorbed gas layers at the boundary. As a result, classical computational fluid dynamics models do not capture the physics. In this work, we develop a coupling scheme for the multiple-relaxation-time (MRT) lattice Boltzmann (LB) method that integrates the Peng-Robinson equation of state into a pseudo-potential interaction model to capture the physics of methane flow in irregular networks of channels that represent nano-scale porous media. We use atomistic simulations to calibrate and validate our model in slit nano-channels. We propose a preconditioning scheme to initialize the coupled transport and adsorption simulation of methane in complex porous media. The results of this implementation of LB agree with Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) simulations. We then scale up the LB implementation through vectorization and indirect addressing. We parallelize it using Message Passing Interface (MPI) and OpenMP frameworks to simulate transport and adsorption in complex media with a million lattices. Additionally, we analyze the differences between coupled and transport-only simulations in two case studies and show that considering phase behavior, i.e., adsorption, can significantly change the flow behavior. This work constitutes an important step towards bridging the gap between molecular flow and system-scale behavior of complex disordered porous media.

42 ENGINEERING↗

DOE OSTI2025

Benchmark study of the DTU OWC chamber with both two-way and one-way absorption

This paper reports on a benchmark study based on small-scale (1:50) measurements of a single, oscillating water column chamber mounted sideways in a long flume. The geometry of the OWC chamber is extracted from a barge-like, attenuator-type floating concept “KNSwing” with 40 chambers targeted for deployment in the Danish part of the North Sea. In addition to traditional two-way energy extraction we also consider one-way energy extraction with passive venting and compare chamber response, pressures and total absorbed energy between the two methods. A blind study was established for the numerical modeling, with participants applying several implementations of weakly nonlinear potential flow theory and commercial Navier–Stokes solvers (CFD). Both compressible and incompressible models were used for the air phase. Potential flow calculations predict more energy absorption near the chamber resonance for one-way absorption than for two-way absorption, but the opposite is found from the experimental measurements. This outcome is mainly attributed to energy losses in the experimental passive valve system, but this conclusion must be confirmed by better experimental measurements. Modeling the one-way valve in CFD proved to be very challenging and only one team was able to provide results which were generally closer to the experiments. The study illustrates the challenges associated with both numerical and experimental analysis of OWC chambers. Air compressibility effects were not found to be important at this scale, even with the large volume of additional air used for the one-way case.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

Striving to translate shale physics across ten orders of magnitude: What have we learned?

Shales will play an important role in the successful transition of energy from fossil-based resources to renewables in the coming decades. Aside from being a significant source of low-carbon intensity fuels, like natural gas, they also serve as geologic seals of subsurface formations that may be used to isolate nuclear waste, sequester CO 2 , or store intermittent energy (e.g., solar hydrogen). Despite their importance, shales pose significant engineering and environmental challenges due to their nanoporous structure and extreme heterogeneity that spans at least ~10 orders of magnitude in spatial scale. Two challenges inhibit a system-level understanding: (1) the physics of fluid flow and phase behavior in shales are poorly understood due to the dominant molecular interactions between minerals and fluids under confinement, and (2) the apparent lack of scale separation that prevents a reliable (closed) description of the physics at any single scale of observation. In this review, we focus on the latter issue and discuss scale translation, which in its broadest sense is transforming data or simulations from one spatiotemporal scale to another. While effective scale translation is not exclusive to shales, but all geologic porous media, the need for it is especially acute in shales given their high degree of heterogeneity. Classical theories like homogenization, while indispensable, fail when scales are not separated. Other methods, like numerical upscaling, scale-translate in only one direction: small to large, but not the reverse, called downscaling. However, the confluence of advances in three areas are bringing challenging problems such as shales within reach: increased computational power and scalable algorithms; high-resolution imaging and multi-modal data acquisition; and machine learning to process massive amounts of data. While these advances equip geoscientists with a wide array of experimental and computational tools, no individual tool can probe the entire gamut of heterogeneity in shales. Their effective use, therefore, requires an ability to bridge between various data types obtained at different scales. The aim of this review is to present a coherent account of computational and experimental methods that may be used to achieve just that, i.e., to perform scale translation. We provide a broader definition of scale translation, one that transcends classical homogenization and upscaling methods, but is consistent with them and accommodates notions like downscaling and data translation. After a brief introduction to homogenization, we review hybrid methods, numerical upscaling and its recent extensions, multiscale computing, high-resolution imaging, and machine learning. We place particular emphasis on multiscale computing and propose an algorithmic framework to bridge between the pore (micro) and Darcy (macro) scales. Throughout the paper, we draw comparisons between the various methods and highlight their (often hidden) similarities, differences, benefits, and pitfalls. We finally conclude with two case studies on shales that exemplify some of the methods presented.

58 GEOSCIENCES↗