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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Numerical modeling of ion transport and adsorption in porous media: A pore-scale study for capacitive deionization desalination

In this report a pore-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). The Stokes equation governing water flow is solved using the lattice Boltzmann method and Nernst-Planck equation describing ion transport is solved using the finite volume method. The ion adsorption process is considered at the surface of carbon electrodes. After validation against analytical solutions and published results, the model is used to study the coupled water flow, ion transport and adsorption in both two-dimensional and three-dimensional porous CDI electrodes at the pore scale. The effect of electrode microstructure, electrical potential and flow velocity on the adsorption processes is quantitatively investigated, and the relative importance of various parameters is determined. The presented model can be a powerful numerical tool to quantitatively analyze ion transport and adsorption in porous electrodes, and may provide useful information for the design and optimization of CDI electrodes and operating conditions for desired desalination efficiency, water throughput and cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Numerical study of proppant transport and settling processes in fractures

Reservoir stimulation by creating hydraulically conductive fractures is the key step for enabling enhanced geothermal systems (EGS). The effectiveness of stimulation is significantly influenced by the deposition of proppant inside induced fractures. The transportation and settling of proppant in a propagating fracture is controlled by a multitude of operational and physical parameters, including the fracturing fluid rheology, injection rate, proppant concentration, fracture length/aperture evolution, proppant size/density/shape, etc. A numerical tool that robustly and efficiently accounts for all important attributes can facilitate the design and optimization of reservoir stimulation. This study presents the novel computational tool ELK (ELectrical fracKing) developed for the numerical simulation of proppant-fluid mixture circulation in a fractured geothermal reservoir. We enriched the MOOSE-based PorousFlow module with a suite of equations to consider the fluid-proppant mixture with particle-particle/fluid interactions, which include gravitational settling, particle convection, particle hampering, and strong density and viscosity contrasts. The computational tool is validated by comparing the predicted proppant bed evolution against two different laboratory scale experiments of proppant transport in a fixed aperture channel. Further parameter studies were performed, and the modeling results show that the proppant deposition is determined by the mixing characteristics and settling of the particles from the slurry. Concentration-dependent density and viscosity lead to an inhomogeneous distribution of the proppant, particle collision, and enhanced settling at the bottom of the fractures. Preliminary coupling with dynamic fracture propagation shows promising results and will be further developed to simulate hydraulic stimulation at high fidelity.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

The Complexity of Nonlinear Flow and non-Fickian Transport in Fractures Driven by Three-Dimensional Recirculation Zones

Subsurface fluid flow and solute transport are typically described by first-order or linear rate laws. However, deviations from the first-order rate laws (or anomalous behavior) are typical and lead to nonlinear flow and non-Fickian transport phenomena. The shared underlying mechanisms for these “anomalous” flow and transport phenomena, which are actually typical of fractures, are seldom analyzed. We investigated the co-occurrence of nonlinear flow and non-Fickian transport through numerical simulation experiments of pore-scale flow and solute transport processes through three-dimensional natural fractures. In these fractures, 3-D recirculation zones (RZs) developed and grew with increasing flow rates. Flow nonlinearity resulted from the RZ development and growth, which shrank the main flow channel. Moreover, the same RZs also captured solutes from the main flow channel and released them back later. This retardation resulted in non-Fickian transport. Thus, nonlinear flow and non-Fickian transport are intertwined via their shared dependence on RZs.

58 GEOSCIENCES↗
DOE OSTI2022

Soils and sediments host Thermoplasmata archaea encoding novel copper membrane monooxygenases (CuMMOs)

Copper membrane monooxygenases (CuMMOs) play critical roles in the global carbon and nitrogen cycles. Organisms harboring these enzymes perform the first, and rate limiting, step in aerobic oxidation of ammonia, methane, or other simple hydrocarbons. Within archaea, only organisms in the order Nitrososphaerales (Thaumarchaeota) encode CuMMOs, which function exclusively as ammonia monooxygenases. From grassland and hillslope soils and aquifer sediments, we identified 20 genomes from distinct archaeal species encoding divergent CuMMO sequences. These archaea are phylogenetically clustered in a previously unnamed Thermoplasmatota order, herein named the Ca. Angelarchaeales. The CuMMO proteins in Ca. Angelarchaeales are more similar in structure to those in Nitrososphaerales than those of bacteria, and contain all functional residues required for general monooxygenase activity. Ca. Angelarchaeales genomes are significantly enriched in blue copper proteins (BCPs) relative to sibling lineages, including plastocyanin-like electron carriers and divergent nitrite reductase-like (nirk) 2-domain cupredoxin proteins co-located with electron transport machinery. Ca. Angelarchaeales also encode significant capacity for peptide/amino acid uptake and degradation and share numerous electron transport mechanisms with the Nitrososphaerales. Ca. Angelarchaeales are detected at high relative abundance in some of the environments where their genomes originated from. While the exact substrate specificities of the novel CuMMOs identified here have yet to be determined, activity on ammonia is possible given their metabolic and ecological context. The identification of an archaeal CuMMO outside of the Nitrososphaerales significantly expands the known diversity of CuMMO enzymes in archaea and suggests previously unaccounted organisms contribute to critical global nitrogen and/or carbon cycling functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Simulating combustion of a seven-component surrogate for a gasoline/ethanol blend including soot formation and comparison with experiments

Combustion of a seven-component surrogate for a research grade 87 octane gasoline mixed with 10% ethanol is investigated experimentally and numerically from the perspective of an isolated droplet burning under conditions that promote one-dimensional gas transport. The numerical analysis included a kinetic mechanism comprised of 398 species and 24,814 reactions and a soot model that accounted for nucleation, surface growth, coalescence/aggregation of soot particles, and luminous flame radiation. Measurements of droplet and flame diameters were made for an initial droplet diameter (D o ) of approximately 0.63 mm. The simulations agreed well with the measurements including the location of the soot shell. Preferential vaporization was revealed by simulations of the liquid concentrations in the droplet. Predicted peak soot volume fractions coincided with temperatures between 1300 K and 1400 K as a soot inception temperature. Simulations were also carried out for D o between 0.25 mm and 5 mm to explore the effect of radiation and D o on burning. Below 0.25 mm radiation was negligible and burning rates and flame temperatures converged to a single value. Increasing D o up to 1.8 mm lowered the burning rate with luminous radiation having a strong effect. When radiation was entirely removed from the model the burning rate was nearly constant. Above D o = 2 mm droplets extinguished almost immediately after ignition. The flame temperature decreased with increasing D o while it increased when radiation was omitted. As a result, the simulations show that soot precursors including polyaromatic hydrocarbons were concentrated around the soot shell.

42 ENGINEERING↗
DOE OSTI2020

Influence of physical and chemical hydrology on bioremediation of a U-contaminated aquifer informed by reactive transport modeling incorporating 238 U/ 235 U ratios

Microbially-catalyzed reductive immobilization of aqueous uranium (U) as a solid phase has been proposed as a U remediation technique. Both laboratory and field experiments have demonstrated that this reduction reaction alters the 238 U/ 235 U ratio, producing a 238 U-enriched U(IV) solid. In contrast, other major U reactive transport processes fractionate these isotopes much less. This suggests the potential to quantify the extent of bioreduction occurring in groundwater containing U using the 238 U/ 235 U ratio, which would substantially improve upon current practices largely relying on U concentration measurements alone. Current reactive transport models for uranium dynamics include only concentration measurements, which are strongly influenced by highly coupled reactive transformation and aqueous transport processes. The complex physical and chemical behavior of U potentially compromises such quantitative analysis of U storage and release. Here we report the first numerical reactive transport model which explicitly incorporates variations in the 238 U/ 235 U ratio of U and demonstrates improved interpretation of the principal chemical reactions and groundwater transport processes affecting the subsurface mobility and distribution of this widespread contaminant. Recent U bioreduction studies performed in a contaminated aquifer in Rifle, Colorado, USA applied Rayleigh distillation models to interpret U stable isotope fractionation observed as a result of acetate amendment. These simplified models were unable to resolve the spatiotemporal pattern of U isotope fractionation recorded in the aqueous solutes. Here, we employ the multi-component, isotope-enabled CrunchTope reactive transport software to interpret these measured U isotope ratios, and demonstrate accurate reproduction of observed trends in both geochemistry and 238 U/ 235 U ratios for two consecutive years of field experiments. Overall, our results indicate that accurately modeling both the U concentration and isotope ratio distributions greatly constrains the parameter space of the model. We find that the transport properties of U in the Rifle aquifer are governed by the presence of low-permeability regions, which the isotopes are uniquely sensitive to. When U reduction is spatially constrained by these low-permeability regions, the shift in the 238 U/ 235 U ratio becomes more muted. Accurate modeling of observed U isotope ratios thus provides a powerful means to better understand bioremediation, and the current study serves to advance the application of this novel method.

238U/235U↗
DOE OSTI2025

Numerical design considerations for vapor transport deposition of metal-halide perovskite thin films

While metal-halide perovskites (MHPs) offer high efficiency and potential application in single junction and tandem solar cells, challenges remain in translating solution-based methods to commercial-scale production. Vapor transport deposition (VTD) offers advantages such as precise control over film composition and purity, as well as the possibility of achieving high thin film deposition rates for scale-up. In this work, a numerical model is developed to simulate the deposition process, analyzing the impact of parameters including source material temperature, carrier gas and dilution gas flow rates, and chamber pressure to optimize deposition rates and film uniformity. Geometrical parameters, such as throw distance, are also found to significantly affect rate and uniformity. Furthermore, the modeling results presented here offer valuable insight for improving the scalability of VTD for the processing of metal-halide perovskites.

Chemical vapor deposition↗
DOE OSTI2021

Synergy of coupled kink and tearing modes in fast ion transport

One aspect of the interaction between fast ions and magnetohydrodynamic (MHD) instabilities is the fast ion transport. Coupled kink and tearing MHD instabilities have also been reported to cause fast ion transport. Recently, the 'kick' model has been developed to compute the evolution of the fast ion distribution from neutral beam injection using instabilities as phase-space resonance sources. Overall, the goal of this paper is to utilize the kick model to understand the physics of fast ion transport caused by the coupled kink and tearing modes. Soft x-ray diagnostics are used to identify the mode parameters in the National Spherical Torus Experiment. The comparison of neutron rates measured and computed from time-dependent TRANSP simulation with the kick model shows that the coupling of kink and tearing mode is important in determination of the fast ion transport. The numerical scan of the mode parameters shows that the relative phase of the kink and tearing modes and the overlapping of kink and tearing mode resonances in the phase space can affect the fast ion transport, suggesting that the synergy of the coupled modes may be causing the fast ion transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Synergy of Coupled Kink and Tearing Modes in Fast Ion Transport

One aspect of the interaction between fast ions and magnetohydrodynamic (MHD) instabilities is the fast ion transport. Coupled kink and tearing MHD instabilities have also been reported to cause fast ion transport. Recently, the ''kick" model has been developed to compute the evolution of the fast ion distribution from the neutral beam injection using instabilities as phase space resonance sources. The goal of this paper is to utilize the kick model to understand the physics of fast ion transport caused by the coupled kink and tearing modes. Soft X-ray diagnostics are used to identify the mode parameters in NSTX. The comparison of neutron rates measured and computed from time-dependent TRANSP simulation with the kick model shows the coupling of kink and tearing mode is important in determination of the fast ion transport. The numerical scan of the mode parameters shows that the relative phase of the kink and tearing modes and the overlapping of kink and tearing mode resonances in the phase space can affect the fast ion transport, suggesting that the synergy of the coupled modes may be causing the fast ion transpor

Energetic Particles↗
DOE OSTI2025

Microtearing stability and turbulence in the pedestal: Linear gyrokinetics, reduced models, and nonlinear turbulent transport

Microtearing modes can play a crucial role in electron heat transport in tokamak plasmas, affecting both energy confinement and overall performance. This study investigates microtearing modes (MTM) stability and turbulence in a JET pedestal through gyrokinetic simulations using the Gene code, complemented by a reduced eigenvalue model. The focus is on how MTM properties depend on key plasma parameters, including collisionality and plasma beta β—the ratio of plasma pressure to magnetic pressure—the normalized toroidal wavenumber k y ρ s ⁠, where ρ s denotes the ion sound gyroradius (typically a few millimeters in edge plasmas) and isotope mass. Collisionality enhances MT growth rates, while increasing β leads to a shift from MTMs to kinetic-ballooning modes, typically for k y ρ s ⁠, where ρ s ≲ 0.2⁠. A purely collisionless branch of MTMs persists at low k y ρ s ⁠, where ρ s with distinctive properties including non-negligible particle flux and ion thermal transport. Isotope mass scans reveal modest reduction of MTM growth rates as ion mass decreases. Nonlinear simulations produce experimentally relevant transport levels. Numerical experiments turning off zonal flows and fields identify the critical role of zonal flows and zonal fields in regulating MTM turbulence. Their removal leads to a significant increase in electron heat flux. These findings provide new insight into MTM-driven transport and its impact on tokamak confinement and lay a foundation for reduced modeling and predictive capabilities.

Electrostatics↗
DOE OSTI2022

A radioisotope - enabled reactive transport model for deep vadose zone carbon

In mountainous regions, which constitute the principle source of recharge to major rivers and regional aquifers, infiltration occurs through fractured, partially saturated, weathered bedrock that acts as a boundary layer between saturated aquifers and surface soil. Commonly this deep vadose zone (DVZ) is many meters thick, and yet its role in regulating the generation, retention and mobility of reactive solutes, including nutrients, contaminants and weathering products, is largely unknown. In particular, many of the key reactions that drive the formation of the weathered DVZ and the quality of water moving through it are redox processes, regulated by the availability of organic carbon and oxygen below the soil layer. The role of the DVZ is thus also poorly constrained in the context of carbon stocks and mobility, particularly in lithologies that are naturally high in organic carbon, such as shales. The overarching hypothesis of this study is that upland regions developed in geologic settings with abundant petrogenic carbon store and actively cycle carbon in the weathered DVZ below the soil and above the water table at rates that are significant and currently unconstrained. In order to quantify this cycling, the current study combines novel instrumentation techniques allowing new direct sampling of DVZ systems with advanced numerical reactive transport simulations of carbon transport and transformation. Critically, these simulations will explicitly treat the three isotopes of carbon (the abundant 12C, the stable rare 13C and the radioactive 14C) in a unified framework, thus clearly parsing between the contributions of modern surface derived carbon and lithologic carbon sources in integrated measurements of fluid and gas phase fluxes. This novel model capability will be applied to test the role of DVZ carbon cycling as a regulator of water quality and geological weathering in two complementary field sites both located in organic carbon rich shale lithologies. The first is the Eel River Critical Zone Observatory (ERCZO) in Mendocino County, California, and the second is the Lawrence Berkeley National Laboratory Watershed Function Scientific Focus Area (SFA) in the East River watershed, near Crested Butte, Colorado. At the ERCZO, a novel vadose zone monitoring system has been installed in a 20 m thick, partially saturated, weathered shale hillslope, and preliminary data already indicate substantial CO2 flux generated many meters below the soil surface. At the SFA field site, an instrumented hillslope transect indicates a more complex multi-dimensional fluid and solute transport regime, which will serve as a key test of the calibrated models. Collectively, this project will advance understanding of the cycling of carbon belowground and in relation to transport pathways across the poorly constrained DVZ characteristic of primary water recharge areas. The key product of this work will be enhanced isotope simulation capabilities that are robust and publicly available for application across a broad diversity of systems.

58 GEOSCIENCES↗
DOE OSTI2022

Error analysis of numerical methods for thick diffusive neutron transport problems on Shishkin mesh

A thin layer will develop at the boundary if the incoming angular flux is anisotropic in thick diffusive neutron transport problems. Solving such singularly perturbed problems, which have non-smooth solutions with singularity near the boundary, is computationally challenging. Standard finite difference schemes on a uniform mesh cannot yield ε-uniform convergence, where ε is a small parameter, while it can be achieved on a suitable piecewise-uniform Shishkin mesh. We present a formal error analysis of the diamond difference (DD) method and step difference (SD) method for solving the S{sub N} neutron transport equation. The analysis can be extended to other finite difference methods. Numerical results are presented to confirm the error estimates and the advantages of the Shishkin mesh. (author)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Multilevel Graph Partitioning for Three-Dimensional Discrete Fracture Network Flow Simulations

We present a topology-based method for mesh-partitioning in three-dimensional discrete fracture network (DFN) simulations that takes advantage of the intrinsic multi-level nature of a DFN. DFN models are used to simulate flow and transport through low-permeability fractured media in the subsurface by explicitly representing fractures as discrete entities. The governing equations for flow and transport are numerically integrated on computational meshes generated on the interconnected fracture networks. Modern high-fidelity DFN simulations require high-performance computing on multiple processors where performance and scalability depends partially on obtaining a high-quality partition of the mesh to balance work-loads and minimize communication across all processors. The discrete structure of a DFN naturally lends itself to various graph representations, which can be thought of as coarse-scale representations of the computational mesh. Using this concept, we develop two applications of the multilevel graph partitioning algorithm to partition the mesh of a DFN. In the first, we project a partition of the graph based on the DFN topology onto the mesh of the DFN and in the second, this DFN-based projection is used as the initial condition for further partitioning refinement of the mesh. We compare the performance of these methods with standard multi-level graph partitioning using graph-based metrics (cut, imbalance, partitioning time), computational-based metrics (FLOPS, iterations, solver time), and total run time. The DFN-based and the mesh-based partitioning methods are comparable in terms of the graph-based metrics, but the time required to obtain the partition is several orders of magnitude faster using the DFN-based partitions. The computation-based metrics show comparable performance between both methods so, in combination, the DFN-based partitions are several orders of magnitude faster than the mesh-based partition. Furthermore, the method which uses the DFN-partition solution as the initial condition of the mesh partition provided cut and imbalance values that were close to the mesh-based partition but in a fraction of the time. In turn, this hybrid method outperformed both of the other methods in terms of the total run time.

58 GEOSCIENCES↗
DOE OSTI2025

Global Gyrokinetic Simulations of Isotope Effects under Ambipolar Electric Fields and Advances Toward Whole-Volume Modeling

We review global gyrokinetic simulation studies on plasma transport in the Large Helical Device using XGC-S. XGC-S is an extended version of X-point Gyrokinetic Code for stellarators and has been progressively verified throughout the code development process. Verification tests of neoclassical transport successfully demonstrate the generation of an ambipolar electric field due to ripple-trapped particles. We perform quasi-linear analyses of the ion temperature gradient mode under the influence of the ambipolar electric field. The results reveal that the ambipolar electric field and the heavy hydrogen component in mixed isotope plasmas can lead to the favorable isotope effect observed in recent deuterium experiments. We also present recent efforts in code development toward whole-volume simulations, including the helical divertor region. A mesh generation scheme based on field-line tracing and the construction of curved surfaces perpendicular to the magnetic field would be promising for global field calculations in the whole-volume simulations.

Basic Plasma Phenomena and Gas Discharges↗
DOE OSTI2022

High-Temperature Superconductivity in Hydrides: Experimental Evidence and Details

Abstract Since the discovery of superconductivity at ~ 200 K in H 3 S [1], similar or higher transition temperatures, T c s, have been reported for various hydrogen-rich compounds under ultra-high pressures [2]. Superconductivity was experimentally proved by different methods, including electrical resistance, magnetic susceptibility, optical infrared, and nuclear resonant scattering measurements. The crystal structures of superconducting phases were determined by X-ray diffraction. Numerous electrical transport measurements demonstrate the typical behavior of a conventional phonon-mediated superconductor: zero resistance below T c , shift of T c to lower temperatures under external magnetic fields, and pronounced isotope effect. Remarkably, the results are in good agreement with the theoretical predictions, which describe superconductivity in hydrides within the framework of the conventional BCS theory. However, despite this acknowledgement, experimental evidences for the superconducting state in these compounds have recently been treated with criticism [3–7], which apparently stems from misunderstanding and misinterpretation of complicated experiments performed under very high pressures. Here, we describe in greater detail the experiments revealing high-temperature superconductivity in hydrides under high pressures. We show that the arguments against superconductivity [3–7] can be either refuted or explained. The experiments on the high-temperature superconductivity in hydrides clearly contradict the theory of hole superconductivity [8] and eliminate it [3].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗