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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Two-step synthesis of few layer graphene using plasma etching and atmospheric pressure rapid thermal annealing

A two-step process using halogen based plasma etching combined with atmospheric pressure rapid thermal annealing has been used to synthesize few layer graphene films on 6H-SiC (0001) surfaces. In this process, the 6H-SiC substrates were etched under different plasma conditions to produce a carbon rich surface layer. This was followed by rapid thermal annealing in a flow of atmospheric pressure Ar to produce the graphene films. The effects of different etching conditions, heating rates, and average and maximum annealing temperatures were investigated. Changes in surface and near-surface composition after each step were characterized by x-ray photoelectron spectroscopy and overall film quality was assessed using Raman spectroscopy. Film defects associated with this synthesis method included a buffer layer between the SiC substrate and graphene as well as oxygen-based defects on the graphene surface. Electrical characterization of these films was performed using both two and four point methods. In the two point measurements, these films exhibited back-to-back Schottky behavior from which the Schottky barrier height, carrier density and mobility were determined. The four point measurements were used to determine the contact and film resistivity as well as the transfer length.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced boron doping for diamond growth in cylindrical CVD reactors using a Faraday cage

We report on the use of 3D-printed titanium Faraday cages in a cylindrical resonant cavity CVD reactor for the growth of heavily boron-doped single-crystalline superconducting diamond. We show that the cage enhances boron doping uniformity and provides control of the doping efficiency and growth rate by varying the distance between the plasma and the diamond surface. Using finite element modelling, we demonstrate that the Faraday cage focuses the electric field at the top of the cage whilst also suppressing the electric field inside the cage, thereby pinning the plasma at a fixed height above the sample. This eliminates plasma “hot spots” at the edges of the sample and creates a more uniform plasma electron and hydrogen radical distribution over the sample, resulting in a more uniform boron incorporation.

Boron doped diamond↗
DOE OSTI2025

Second-generation downscaled earth system model data using generative machine learning

The second-generation Sup3rCC dataset provides high-resolution meteorological data generated through the downscaling of multiple earth system models (ESMs) from the Coupled Model Intercomparison Project Phase 6 (CMIP6). This downscaling is performed through application of a generative machine learning approach called Super-Resolution for Renewable Resource Data (sup3r). This dataset builds on the first-generation Sup3rCC data by applying improved bias correction methods and adding downscaled precipitation to the output variables. As with the first Sup3rCC version, the data still include temperature, wind speed and direction at multiple heights, pressure, three components of downwelling solar radiation, and relative humidity—all at 4-kilometer (km) hourly resolution over the contiguous United States. This is a 25x spatial enhancement and 24x temporal enhancement of the source 100-km daily-average ESM data. This extension of the Sup3rCC dataset includes data from six ESMs from two shared socioeconomic pathways (SSPs) totaling 400 years of data with multiple future projections of changing meteorological conditions. The scenario selection was based on a structured evaluation of historical ESM skill and comprehensive representation of possible trajectories of future climate change in temperature, humidity, precipitation, solar irradiance, and near-surface wind speeds. The inclusion of multiple future projections is intended to enable users to assess key drivers of un 36 certainty and variability. All data are double-bias corrected, resulting in a product that can be used out-of-the-box for energy system analysis with minimal historical bias. The potential applications of Sup3rCC data extend to various topics in renewable energy resource assessment, energy systems modeling, and grid resilience studies. High-resolution future meteorological projections are critical for evaluating the effects of changing meteorological conditions on renewable energy generation, energy demand, and for optimizing energy storage and grid infrastructure. The 4-km hourly resolution of the downscaled data enables understanding of spatial and temporal variability at the scales necessary for energy system operational planning. In addition, the dataset can support risk assessments by providing detailed information on possible future extreme weather events and long-term meteorological variability at scales relevant to energy infrastructure. By offering an enhanced representation of possible future meteorological conditions, the second-generation Sup3rCC dataset enables more precise modeling of energy resilience and adaptation strategies in response to changing meteorological conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Indexing habitat opportunity for juvenile anadromous fishes in tidal-fluvial wetland systems

In intertidal wetlands, annual habitat use by migrating juvenile salmon is limited by both physical and biological constraints. Physical limits are set by inundation patterns and water quality parameters, while biological bounds are determined by species specific migration timing and seasonal residency behaviors. We developed a new metric called the fish habitat opportunity index (FHOI) to quantify the total time per calendar year that salmon could access intertidal sites, based on periods of inundation and juvenile salmon seasonal migration. The index was applied using data collected at a recently reconnected tidal freshwater wetland area during 2006-2009. We found the wetland to be accessible to different salmon species for different lengths of time and periods of the year. On average, chum salmon (Oncorhynchus keta) had remarkably consistent opportunities to use marsh habitat over the 4 years sampled, while opportunities were more variable for Chinook (O. tshawytscha), and coho salmon (O. kisutch). Inundation varied nonlinearly with tidal height, and fish had access to the productive marsh edge for approximately 40-50% of the time during periods of access. The FHOI is widely applicable to wetland systems throughout the tidal fluvial continuum, and provides a metric for assessing fish habitat opportunity that is more realistic than simple wetted area calculations. Finally, the FHOI affords a method of a priori comparison among potential restoration sites to help resource managers predict the likely relative benefit to juvenile salmon.

wetland restoration, estuary, habitat opportunity,↗
DOE OSTI2019

Modeling Analysis of the Swell and Wind-Sea Climate in the Salish Sea

Accurate model hindcast of wave climate in complex estuarine systems is challenging because high-resolution wave model and wind forcing are required. In this study, a modeling approach using the unstructured-grid Simulating WAves Nearshore and wind product from a high-resolution regional Weather Research and Forecasting hindcast was used to simulate the swell and wind-sea climate in the Salish Sea, a large estuary with many interconnected waterways on the Pacific Northwest coast of North America. The model hindcast was validated with observed data at four wave buoys in the Salish Sea. Spatial distribution and seasonal variations of wave climate in the Salish Sea were analyzed. Of the three major basins in the Salish Sea, the Strait of Juan de Fuca has the largest waves and is dominated by swells propagated from the Pacific Ocean. Significant wave heights in the Strait of Georgia have spatial and seasonal distribution patterns similar to those found in the Strait of Juan de Fuca. Waves in Puget Sound are small and primarily dominated by the wind-sea climate. Strong seasonal variations are observed in the Strait of Juan de Fuca and Strait of Georgia, but there is little seasonality of wave climate in Puget Sound. The high-resolution wave hindcast conducted in this study provides a comprehensive and important data set for better understanding the role of wave climate in coastal processes and natural hazards assessment in the Salish Sea.

wave climate, salish sea, modeling, swell, sea sta↗
DOE OSTI2019

Cross-scale modeling of storm surge, tide, and inundation in Mid-Atlantic Bight and New York City during Hurricane Sandy, 2012

Driven by high-resolution NAM (North America Mesoscale) and ECMWF (European Centre for Medium-Range Weather Forecasts) atmospheric fields, a 3-D unstructured grid SCHISM (Semi-implicit Cross-scale Hydroscience Integrated System Model) was applied to simulate total water level in the Mid-Atlantic Bight during Hurricane Sandy in 2012. The simulated storm surge, tide, significant wave height, and wave peak period results compared favorably with NOAA observations along US East Coast, Long Island Sound, and New York Harbor. The maximum total water level at The Battery in the New York Harbor was accurately simulated with an absolute error of less than 0.08 m (out of 2.9 m peak surge) and a timing difference less than 10 min, which includes the effects on the order of 0.1–0.3 m (5–10%) from the coastal setup induced by the surface waves. The scenario comparisons of (1) “NAM” versus “ECMWF”, (2) “2-D” versus “3-D”, and (3) “with” versus “without” wind wave model were examined. The 3-D barotropic model forced by ECMWF including the effects of wind waves performs the best, attributed to wave-induced radiation stress and reduction of bottom stress when the 3-D version is used. Simultaneously, the ELCIRC-Sub model, using a 5-m topography/bathymetry sub-grid and a regular 200-m resolution finite volume computational model grid, was developed to simulate the street-level inundation in New York City. The momentum and mass fluxes calculated by the coarser base grid model were effectively coupled with the sub-grid so that running a full-blown high-resolution base model is not required. The ELCIRC-Sub model uses MPI (Message Passing Interface) parallel computing to enlarge the coverage of the land surface and an efficient non-linear solver to improve the accuracy of the wetting-and-drying processes. The temporal comparisons of modeled water level with NOAA's tidal stations and USGS' rapid-deployed gauges showed overall performance with an average error of 0.1 m. Particularly, ELCIRC-Sub captured the profile of the highest peak surge (3.9 m), which rose 2 m within 3 hour at Kings Point, NY. The spatial comparisons of the modeled peak water level at 80 surveyed locations showed an average error less than 0.13 m. The modeled maximum inundation extent also matched well with an 80% hit rate against FEMA's Hurricane Sandy maximum flooding extent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Toward control co-design of utility-scale wind turbines: Collective vs. individual blade pitch control

A large-eddy simulation framework has been coupled with controller modules to systematically investigate the impacts of collective (CPC) and individual (IPC) pitch control strategies on utility-scale wind turbine energy production and fatigue loads. Wind turbine components were parameterized using an actuator surface model to simulate the rotor blades and the turbine nacelle. The baseline CPC and IPC algorithms, consisting of single-input single-output proportional–integral controllers and two integral controllers, respectively, were incorporated into the numerical framework. A series of simulations were carried out to investigate the relative performance of the two controllers under various turbulent inflow conditions, spanning hub-height velocities of 7 to 14 m/s. The numerical simulation results of this study showed that, in comparison to the CPC, the IPC controller could successfully reduce the damage equivalent loads of utility-scale turbines at regions 2 and 3 of turbine operation by about 3% and 40%, respectively, without any penalty on the power production of the turbine. It was also shown that, despite its minor impact on the turbulence kinetic energy of the wake, the IPC controller did not influence the recovery of the turbine wake.

17 WIND ENERGY↗
DOE OSTI2023

Colocalized Raman spectroscopy – scanning electrochemical microscopy investigation of redox flow battery dialkoxybenzene redoxmer degradation pathways

Non-aqueous redox flow batteries offer high voltages for grid-level energy storage technologies. However, decomposition of the redoxmers - redox-active molecules that make up the anolyte and catholyte in the negative and positive cell compartments - is an important challenge to overcome for long-term storage. Here, we present a spectroelectrochemical study of the catholyte candidate 2,3-dimethyl-1,4-dialkoxybenzene (C7) and its decomposition mechanisms in the presence of a model nucleophilic base, pyridine. We utilize colocalized Raman microscopy and scanning electrochemical microscopy (Raman-SECM) to quantify the chemical rates of decom-position and qualitatively identify the reaction intermediates and products. A detailed study on how the Raman-SECM parameters (electrode distance, substrate electrode, and laser focal height) influence the Raman signal of the charged catholyte C7 ∙+ is presented. Using optimized conditions, we monitored the deprotonation of C7 ∙+ via Raman spectroscopy and the subsequent hydrogen abstraction from solvent molecules to regenerate C7 via electrochemistry. Finite element modeling was used to fit electrochemical and spectroscopic data, quantifying the deprotonation rates as k dep = 2000 and 700 L mol -1 s -1 and abstraction rates as k abs = 0.5 and 0.2 s - 1 in propylene carbonate and acetonitrile solvents, respectively. Our results show the value of spatiotemporal reso-lution in evaluating the chemical and electrochemical behavior of materials for redox flow batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Design optimization of an additively manufactured prototype recuperator for supercritical CO 2 power cycles

Supercritical CO 2 (sCO 2 ) power cycles are being developed due to their potential for high efficiency and reduced capital cost. It is necessary that these recuperators operate at high pressures and temperatures, up to 30 MPa and 900 K, with effectiveness values > 95% and pressure drops <1% to achieve high cycle efficiencies. Moreover, it is also necessary to have reasonable cost recuperators to control the capital costs of the sCO 2 power cycles. In this study, a Plate Pin-Fin (PPF) heat exchanger has been proposed as an sCO 2 recuperator. This preliminary recuperator design leverages capabilities enabled by additive manufacturing. Although the PPF design has characteristics similar to those of a plate heat exchanger, small diameter and relatively long fins are used to increase surface area, enhance heat transfer, and provide structural support for the partition plates that separate the fluid streams. Existing correlations for heat transfer and pressure drop were adapted for the PPF heat exchanger. These correlations were implemented in a 1D analytical model and used for the optimization of a 5-kW th high temperature recuperator for an indirect sCO 2 cycle by varying the design parameters to minimize the quantity of material required. A 3D conjugate heat transfer numerical simulations were conducted to validate the heat transfer and pressure loss correlations. A steepest descent method was used to minimize heat exchanger mass for a 5-kW prototype recuperator subject to a maximum specified pressure drop. Additionally, the design analysis indicated that an optimum PPF recuperator would be attained for the minimum allowable pin transverse spacing, minimum pin width, minimum pin height and near maximum cell aspect ratio. Moreover, at a low material requirement of 0.216 kg/kW and a pressure drop, which is almost five times lower than the allowable pressure drop design target, the optimized PPF heat exchanger has the high potential to be an alternative to a printed circuit heat exchanger, which is a conservative design basis for the current state-of-the-art sCO 2 recuperators.

42 ENGINEERING↗
DOE OSTI2021

Review of analytical studies on seismic fluid-structure interaction of base-supported cylindrical tanks

Analytical solutions for seismic fluid-structure interaction (FSI) of tanks are used by analysts and engineers for a number of purposes, including preliminary sizing, risk assessment, and verification of numerical models. Analytical solutions for seismic FSI of tanks were first developed in the 1930s and have been extended and/or modified in the following nine decades to accommodate different seismic inputs and boundary conditions. This report reviews published analytical solutions for rigid and flexible, base-supported, cylindrical tanks subjected to unidirectional horizontal motion of a small amplitude. The studies parsed the fluid-structure (FSI) response into an impulsive and a convective component, and addressed frequencies of lateral motions of the tank (i.e., impulsive frequencies), hydrodynamic pressures, frequencies of waves (i.e., convective frequencies), wave heights, and reactions at the base. The solutions were categorized into exact and approximate solutions based on the methodologies used. Herein, FSI responses are calculated and compared for a range of tank dimensions using the analytical solutions from the different studies. The responses presented here are normalized to be unitless, and can be used for tanks with different dimensions and mechanical properties, and subjected to different input motions. A sample steel water tank is analyzed using the normalized solutions for two earthquake ground motions with different frequency contents. Ignoring tank flexibility may significantly underestimate seismic responses of the tank and its contained fluid. The approximate solutions, which have been widely used for decades, may not be sufficiently accurate in the modern era. Calculation errors in the reviewed studies are identified and corrected, and differences are quantified for the sample tank.

42 ENGINEERING↗
DOE OSTI2025

Monitoring river flow status using low-cost wildlife camera and image segmentation artificial intelligence

Continuous measurement and monitoring of surface water coverage in non-perennial streams are essential for understanding the exchange fluxes between surface and subsurface waters under both inundated and non-inundated conditions. In this study, a wildlife camera photo-based framework was developed to monitor small stream water inundation, depth, discharge, and velocity. Two advanced machine learning models, YOLOv8 and Mask2Former, were utilized to efficiently analyze images captured by wildlife cameras. The accuracy of the framework was validated against on-site depth measurements at six sites in the Yakima River Basin, along with the gage height, discharge, and velocity data from four USGS sites. This approach facilitates long-term, continuous monitoring and quantification of river intermittency and water availability with high precision and low cost, thereby advancing river ecosystem research and management.

machine learning↗
DOE OSTI2025

Development of a River Dynamical Core for E3SM to simulate compound flooding on Exascale-class heterogeneous supercomputers

Flooding events pose significant risk to human life, property, and infrastructure. Physically-consistent quantification of altered flood risks in global models requires hyper-resolution (~1 km) or fine flood simulations using two-dimensional (2D) physics schemes, both of which are unavailable in the current generation Earth System Models. Here, in this work, we have developed the River Dynamical Core (RDycore), which is an open-source, 2D shallow water equation (SWE) library for the U.S. Department of Energy's Energy Exascale Earth System Model (E3SM). RDycore uses PETSc and libCEED libraries that allows it to run efficiently on CPUs and GPUs, as well as select a time-integration algorithm at runtime without requiring any code modifications. RDycore achieves spatial error convergence rates for problems with analytical and manufactured solutions similar to those reported previously in the literature, or consistent with the implemented first-order spatial discretization scheme. RDycore's accuracy in predicting flooding for a well-studied dam break problem is comparable to existing SWE models. For a problem with 471 million grid cells, RDycore achieves a speedup of 6.6x and 7.6x on GPUs compared to CPUs when using 320 compute nodes on DOE's Perlmutter and Frontier supercomputers, respectively. The one-way coupling of the RDycore library within E3SM is demonstrated by performing multiple 5-day flooding simulations during Hurricane Harvey driven by five precipitation datasets. The E3SM--RDycore simulations at 30 m spatial resolution accurately simulate maximum water height during the hurricane when benchmarked against a previously published study and achieve a speedup of 15x (Perlmutter) and 21x (Frontier) on GPUs relative to CPUs. The work presented here is the foundational step in providing hardware and algorithmic portability framework for simulating kilometer-scale river dynamics within E3SM.

Flood Simulation↗
DOE OSTI2023

Simultaneous creation of a large vapor plume and pumice raft by the 2021 Fukutoku-Oka-no-Ba shallow submarine eruption

The 12 August 2021 eruption of Fukutoku-Oka-no-Ba, a shallow submarine volcano in the Izu-Bonin arc of Japan, is one of few documented submarine eruptions to make a large aerial plume and floating pumice raft. Relative to past eruptions, this event was well-covered by multiple high resolution satellite remote sensors, raising the possibility of resolving important questions about the timing of raft and plume formation, and their relationship. Here we use satellite remote sensing to assess the eruption timeline, style, rates, and products. We use the Himawari-8 satellite to assess the plume volume flux and height through time. In addition, we use a combination of ultra-high resolution satellite imagery to assess the timing and mechanisms of raft formation. We find that the 16 km eruption plume was ice-rich and conclude that the 0.1 km3 raft and eruption plume were co-genetic. Finally, we suggest that pumice clasts were delivered to the raft by tephra jets, ballistics, and near-vent fallout from the plume. Together our observations reveal that the fallout of pumice lapilli from a water-rich eruption column generated a large pumice raft.

58 GEOSCIENCES↗
DOE OSTI2020

Herbicide, fertilization, and planting density effects on intensively managed loblolly pine early stand development

Production forestry in the southeast US has been partially transitioned to intensively managed short rotations (~10 years), in which multiple silvicultural interventions are performed during forest development. Understanding the responses to silvicultural practices and continued refinement of site-specific recommendations is critical to sustainably maximize forest production. We evaluated the effects of silvicultural practices (herbicide, fertilization, and planting density) on growth, stand homogeneity, and above- and belowground biomass accumulation and partitioning of loblolly pine (Pinus taeda) throughout early stand development (age 5 years) in the southeastern US. Five treatments with eight replications each were tested: no herbicide and no fertilization (C); herbicide only (H); herbicide and half-reduced fertilization rate (R); herbicide and full fertilization (F); and increased stand density (60+ %; 1346 vs. 2152 trees per hectare) with herbicide and full fertilization rate (D). Allometric equations generated from destructive harvests were applied to annual diameter measurements to estimate plot-level biomass and allocation. Herbicide was crucial to promote stand uniformity and increase yield (~600+ % stem biomass compared with C at age 5). Aboveground biomass was similar in R and F treatments, which was ~25% higher than in H at age 5. Increasing planting density along with multiple herbicide and fertilizer applications yielded higher biomass without compromising individual tree size (diameter and height). There was little effect of silviculture practices on allocation patterns. Our results parallel what was found for fertilization with herbicide from a number of loblolly stands under similar conditions and indicate a ~28% volume gain with fertilization during early stand development. Similarly, our results were consistent with other studies implementing similar differences in planting density and suggest a ~26% volume gain through early stand development with an initial 60% increase in planting density. Furthermore, our study helps to understand complex relationships between production and silvicultural practices during early stand development and demonstrates that silvicultural prescriptions can be optimized to increase sustainability of production forestry

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

First ITER CS module test results

The ITER Central Solenoid (CS) is under fabrication by the US ITER organization and its subcontractors. US ITER will supply seven modules to ITER IO, six of which will be assembled in a stack that forms the ITER Central Solenoid, with one as a spare. The first module fabrication has been completed by General Atomics (GA) at their facility and has begun testing including high voltage testing, Paschen testing in the vacuum and then testing at 4.5 K and up to 40 kA in order to demonstrate compliance of the coil to ITER requirements. In the paper we present the Test Plan and results of the CS Module performance tests, especially at 40 kA current. Herein, AC losses, joint resistances and hydraulic characteristics of the coil are all measured. Displacements of the coil height and hoop strain of the CS Module are also measured to verify structural and mechanical characteristics of the coil along with cooldown shrinkage of the coil. This information is used for verification of the stack behavior of CS in ITER operation. The test results and preliminary analyses results are presented, compared to expectations, and discussed. All measured parameters suggest that the CS module will perform well in ITER machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Conceptual design of the LHCD system on CFETR

With the capability of saving flux consumption in the current ramp up phase, controlling the safety factor (q) profile, providing the required off-axis current drive (CD), a lower hybrid current drive (LHCD) system was eventually determined to be used on the China Fusion Engineering Test Reactor (CFETR). Here, in this paper, a 20 MW/4.6 GHz system composed of 40 units of 500 kW continuous wave (CW) klystron amplifier is preliminarily designed. The feasibility of the frequency choice of 4.6 GHz in the physical aspect is discussed. In order to minimize the transmission loss, a TE01 over-mode of circular waveguide will be used in the transmission system. Although previous calculations indicates that high field side (HFS) launcher location results in waves damping at inner region than low field side (LFS) launcher, which is favorable for plasma stability, HFS launcher will be extremely difficult in engineering due to the limited space. Calculations show that the tritium breeding ratio (TBR) will be decreased by ~ 1.5% with HFS launcher, while it will be decreased by ~ 0.22% only with LFS launcher. As a result, the LH power will be coupled to plasma from the top port at LFS. The designed passive active multi-junction (PAM) launcher is arranged in an array of 5 rows and 8 columns with the height of 1181 mm and the width of 794 mm. A shielding block with a thickness of 20 cm will be equipped around the feeding waveguides to protect the feeding waveguides and to prevent neutron leakage. A preliminary scheme of the remote maintenance for the LFS launcher is given. The modeling results shows that the density for optimum coupling is ~ 1.8 × 10 17 /m 3 , lower than the 4.6 GHz cut-off density n e_co = 2.6 × 10 17 /m 3 . Around this density, the power directivity (D p ) can be high as 71%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated hopping of small polarons across the lattice. Depending on the mineral and local charge state the small polaron can either encase an electron or hole. The probability for conduction of small polarons depends strongly on the height and adiabicity of the reaction barrier, with larger and more diabatic barriers yielding slow conduction associated with either weak coupling or a large prerequisite rearrangement of the lattice during charge transport. To model these reactions, a first principle electron transfer (ET) method was developed to model the small polaron hopping between the edge-sharing octahedra sites in hematite ($e^{-}$ polaron), goethite ($e^{-}$ polaron), and annite ($h^{+}$ polaron) bulk structures. The ET method is based on electronic structure methods (i.e., plane-wave Density Functional Theory) capable of performing calculations with periodic cells and large size systems efficiently while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, $V_{AB}$, and the electron transfer transmission factor, $\kappa_{el}$. Additionally, the calculations confirmed the existence of small polarons in all three minerals, and the reactions were predicted to be strongly adiabatic. It was found that transfer of a hole in the octahedral layer of annite had an adiabatic barrier of $0.311$ eV, and the transfer of an extra electron in hematite and goethite had adiabatic barriers of $0.242$ eV and $0.232$ eV respectively. The electronic coupling parameters,$V_{AB}$, were found to be $0.188$ eV, $0.196$ eV, and $0.102$ eV respectively for hematite, goethite, and annite. While similar bonding topologies pertain, the underlying basis for the differences is the subtle differences in local structures.

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

Implications of rootless geothermal models: Missing processes, parameter compensation, and imposter convection

Numerical models of geothermal systems commonly capture only the top of a reservoir. Deeper areas of the reservoir are simplified to a boundary at the base of the model domain. Commonly, the basal boundary is given either a heat source or a source of mass and enthalpy. Here we developed and present simple numerical experiments which demonstrate that these approaches do not produce the correct model behavior in comparison to a model that captures the entire convecting domain with a heat flux only. We describe a variety of incorrect types of model behavior that arise directly from the choice of boundary condition, independent of the specific parameterization of the model. Heat sources are sensitive to the thickness of the domain and parameters take unphysical values to compensate for the reduced height. The combined mass/heat boundary can produce temperatures that show similarities to circulating geothermal systems, but with incorrect fluid flow and a strong boundary layer focused at the base of the simulated clay cap. These errors likely cause parameters to adjust their values to compensate for the incorrect physics. We highlight these issues and show an example from a developed reservoir model. Initial calibrations to natural state temperature were unsuitable for history matching. The 3D model required parameter adjustments to achieve a more realistic production model. Appropriate mitigation measures should be considered to reduce parameter compensation and improve decision-support models.

15 GEOTHERMAL ENERGY↗