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At least 253 records · Page 14

AmeriFlux FLUXNET-1F US-Lin Lindcove Orange Orchard

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-Lin Lindcove Orange Orchard. This is the FLUXNET version of the carbon flux data for the site US-Lin Lindcove Orange Orchard produced by applying the standard ONEFlux (1F) software. Site Description - The experimental site was a citrus orchard about three km west of the UC Lindcove Research and Experiment Station. The site is characterized by a Mediterranean climate typical of Central California, with warm dry summers and cool wet winters. The soil texture for the upper horizon (0-33 cm) was loam with a particle size distribution of 42% sand, 38% silt, and 20% clay (Kearney Ag Center). Soil pH was 7.4 (Valley Tech Soil Agricultural Laboratory Services). The orchard was drip-irrigated with water applied twice per week in the warm season to ensure water avail- ability close to field capacity. The site was kept clean from understory vegetation and mechanical pruning operations took place twice a year to limit the size ofthe orange trees for harvesting and site maintenance. The block of trees in which the tower and instruments were located was ‘Valencia’ orange on trifoliate rootstock, with a planting date in the 1960’s. The square 4 ha block had dimensions of 200 m NeS and EeW. At the end of the study, we harvested a ‘Valencia’ citrus tree from within the study block to measure citrus leaf area index (LAI) and biomass density. The tree height was 3.7 m as measured with a telescoping pole. We measured canopy radii in the four cardinal directions to calculate a planar area (as seen from above) of 12.2 m2. The mean specific leaf area (SLA) of citrus leaves was 85.4 cm2 g-1 obtained by measuring leaf area of five groups of leaf samples with a LiCor Leaf area meter (mod. LI-3100C) followed by drying and weighing. LAI for the orchard was 3.00, derived using the SLA value and the total dry mass of leaves from the harvested tree, multiplied by the plant population of 237 plants per ha as obtained from spacing measurements and Google Maps imagery.

Fares, Silvano↗

MRCI Subtask 2.3: Developing Industrial Partnerships and Regional Technical Collaboration Final Technical Summary Report

Under the objective of regional data collection and helping accelerate deployment, MRCI collaborated with industrial stakeholders in their project planning, characterization, and analysis. Some examples of these collaborations are given below. The data and information shared by the industrial collaborations added to the regional CCS framework development and were incorporated into the overall datasets, while addressing any proprietary data requirements. Three examples of collaborative partnerships with industry that have provided geologic characterization data relevant and beneficial to the MRCI program are discussed below, including: the UIC Class II Injection Facility in Eastern Ohio, the Core Energy CO2-EOR (enhanced oil recovery) operation in Otsego County Michigan, and the Marquis ethanol plant in Hennepin Illinois.

CCS,CCUS,MRCI,Midwest USA,Technical Challenges,inj↗

Unsupervised Clustering of Microseismic Events and Focal Mechanism Analysis at the CO 2 Injection Site in Decatur, Illinois

Characterization of induced microseismicity at a carbon dioxide (CO 2 ) storage site is critical for preserving reservoir integrity and mitigating seismic hazards. We apply a multilevel machine learning (ML) approach that combines the nonnegative matrix factorization and hidden Markov model to extract spectral representations of microseismic events and cluster them to identify seismic patterns at the Illinois Basin-Decatur Project. Unlike traditional waveform correlation methods, this approach leverages spectral characteristics of first arrivals to improve event classification and detect previously undetected planes of weakness. By integrating ML-based clustering with focal mechanism analysis, we resolve small-scale fault structures that are below the detection limits of conventional seismic imaging. Our findings reveal temporal bursts of microseismicity associated with brittle failure, providing insights into the spatio-temporal evolution of fault reactivation during CO 2 injection. This approach enhances seismic monitoring capabilities at CO 2 injection sites by improving fault characterization beyond the resolution of standard geophysical surveys.

Willis, Rachel Marie [Sandia National Laboratories↗

The evolution of model Rh/Fe 3 O 4 (001) catalysts in hydrogen environments

Single metal atoms dispersed on oxides are a new emerging class of catalysts owing to their unique electronic and chemical properties. Here, in this study, we have prepared a series of model single-atom catalysts possessing well-characterized Rh sites that include Rh adatoms (Rh ad ), mixed surface layers with octahedrally-coordinated Rh (Rh oct ), as well as metallic Rh clusters and nanoparticles (Rh met ) on Fe 3 O 4 (001). Using X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM), we investigated the activity of such model systems towards H2 and their stability in reducing environments. Our results show that the atomically dispersed Rhad and Rhoct species do not activate H 2 , which would result in the formation of surface hydroxyls on Fe 3 O 4 (001). In contrast, the presence of Rh met in H 2 results in the formation of hydroxyls and subsequent etching of the Fe 3 O 4 (001) at higher temperatures (≥ 500 K) due to water formation via the Mars-van Krevelen mechanism. Additionally, such surface etching leads to the release of the Rh oct from the surface lattice and their sintering to Rh met . To bridge the material gap between the surface science models and high surface area catalysts, we perform parallel studies on powder Rh/Fe 3 O 4 catalysts. The XPS characterization shows remarkable similarities between these systems. Further, our surface science studies provide an atomistic picture of the behavior of high surface area catalysts in the H 2 atmosphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geomechanical and Hydrogeological Evaluation of a Shallow Hydraulic Fracture at the Devine Fracture Pilot Site, Medina County, Texas

UT-Austin’s Devine Fracture Pilot Site, 50 miles southwest of San Antonio, Texas, has been targeted for a comprehensive, multidisciplinary development of fracture diagnostic techniques that are cross-validated by ground-truth data acquisition near a recently created, 175-ft-deep, horizontal hydraulic fracture (Ahmadian et al. 2018 Demonstration of proof of concept of electromagnetic geophysical methods for high resolution illumination of induced fracture networks. In Proceedings of the SPE Hydraulic Fracturing Technology Conference and Exhibition, The Woodlands, Texas, USA, 23–25 January 2018. SPE-189858-MS.). To evaluate the fracture diagnostic methods at this site, we conducted injection tests with a predefined volumetric flow-rate profile, resembling a diagnostic fracture injection test on September 2020. Subsequently, we developed hydrogeological and geomechanical models based on flow-rate and bottomhole-pressure measurements. History-matching efforts using a simplified layer-cake hydrogeological model resulted in the field-scale formation permeability of 9.87 × 10 –15 m 2 (10 mD) and Darcy-scale fracture permeability. The analysis of the bottomhole pressure and injection-rate history showed that (1) the newly created horizontal fracture was closed adjacent to the injection well pre-injection and (2) the initial pump-pressure increase at a nominal volumetric injection rate led to near-well fracture reopening, fluid conductivity increase, and abrupt injection-rate increase. To overcome hydrogeological-model limitations of predicting fracture reopening throughout injection, we extended the modeling to a finite-element, poroelastic analysis of horizontal-fracture growth using a cohesive-zone model. Using this fracture-reopening model, we improved the history match of the transient-pressure response during the experiment by adjusting the hydromechanical properties. Furthermore, post-injection pressure transient analyses helped reduce uncertainty in the overburden-stress gradient, and the initial hydraulic-fracturing simulation verified the plausibility of achieving the surveyed propped fracture area.

02 PETROLEUM↗

Toward more-robust, AI-enabled subsurface seismic imaging for geotechnical applications

Non-invasive seismic imaging has the potential to cost-effectively evaluate large volumes of subsurface material to inform geotechnical site investigation. However, seismic imaging using full waveform inversion (FWI) requires significant computational time and is dependent on an initial starting model. As a result, FWI has not yet been widely adopted into geotechnical practice. Previous efforts, on relatively simple two-layered models, indicate that data-driven artificial intelligence (AI) models may be as effective as FWI at predicting 2D images of shear wave velocity (V s ). Furthermore, the AI model predictions can be made almost instantaneously after data acquisition and do not require an initial starting model. We examine the generality of these findings by developing a new AI model for subsurface seismic imaging, whereby we make several notable contributions. First, we architect a multimodal AI model that combines time- and frequency-domain representations of the seismic wavefield to predict a 50 m by 20 m subsurface image of V s . Second, we developed a new diverse dataset of 100,000 images with their corresponding seismic wavefields to train the AI model. Third, we propose four physics-informed data augmentations for data-driven seismic imaging. Fourth, we develop two prediction consistency tests to evaluate the model’s performance when the true subsurface is unknown. Our final model, which has been made publicly available, is capable of predicting a subsurface V s image from a single seismic wavefield with an average, mean absolute percent error (MAPE) of 24 %. The predictive model is applied to a field dataset and shown to be consistent with local geology and shear-wave refraction measurements from the same location.

Artificial intelligence↗

Optimizing bioenergy sorghum productivity and nutrient removal in Illinois: Impact of nitrogen fertilization under diverse marginal conditions

Bioenergy sorghum (Sorghum bicolor L. Moench) is a promising crop for contributing to the United States bioenergy supply. However, the varying limitations of the marginal lands targeted for its cultivation present a management challenge. This two-year study aimed to investigate how the limitations associated with marginal cropland impact the effects of nitrogen fertilization on the yield of bioenergy sorghum and the uptake of 11 macro- (N, P, K, Ca, Mg, and S) and micronutrients (Fe, Mn, Zn, Cu, and B). The study contrasted prime cropland in central Illinois (Urbana) with three marginal cropland sites in southern (Ewing) and central Illinois (Fairbury and Pesotum). These marginal cropland sites are characterized by varying limitations, including low soil fertility (P and K limitations), leaching and erosion, and flooding, respectively. Four nitrogen rates (0, 56, 112, and 168 kg N ha –1 ) were tested under eight environments. The average yields and ranges of sorghum biomass were 20.2 (17.0–23.2) Mg ha –1 in Urbana, 18.1 (13.1–19.8) Mg ha –1 in Ewing, 13.8 (9.0–17.3) Mg ha –1 in Fairbury, and 23.3 (14.6–33.0) Mg ha –1 in Pesotum. Optimal N rates were 56 N in Pesotum and 112 N in Urbana, Ewing, and Fairbury. Tissue macronutrient contents in Urbana were generally higher than in the marginal croplands, while micronutrient contents did not show discernible trends. Increasing N rate generally correlated with the macronutrient removal except in Ewing. Comparable sorghum biomass yields were observed between prime and marginal croplands (averaging 18.3 Mg ha –1 ), but optimal N rates varied between 56 N and 112 N. This suggests that yield gaps can be narrowed by applying the optimal N rates for the respective locations. However, increased removals of macronutrients, especially P and K, with increasing yields indicate the need to revise fertilizer recommendations, particularly for soils deficient in these nutrients.

09 BIOMASS FUELS↗

Metasurface holographic optical traps for ultracold atoms

We propose metasurface holograms as a novel platform to generate optical trap arrays for cold atoms with high quality, efficiency, and thermal stability. We developed design and fabrication methods to create dielectric, phase-only metasurface holograms based on titanium dioxide. We experimentally demonstrated optical trap arrays of various geometries, including periodic and aperiodic configurations with dimensions ranging from 1D to 3D and up to a few hundred trap sites. We characterized the performance of the holographic metasurfaces in terms of the positioning accuracy, size and intensity uniformity of the generated traps, and power handling capability of the dielectric metasurfaces. Our proposed platform has great potential for enabling fundamental studies of quantum many-body physics, and quantum simulation and computation tasks. The compact form factor, passive nature, good power handling capability, and scalability of generating high-quality, large-scale arrays also make the metasurface platform uniquely suitable for realizing field-deployable devices and systems based on cold atoms.

42 ENGINEERING↗

Time domain probabilistic seismic risk analysis using ground motion prediction equations of Fourier amplitude spectra

Modeling of Fourier amplitude spectra (FAS) of seismic motions has gained much attention in engineering seismology. In the past few years, several ground motion prediction equations (GMPEs) and inter-frequency correlation structure of FAS have been established. Due to many preferable characteristics of FAS, probabilistic seismic hazard/risk analysis is rapidly changing from ergodic, spectrum acceleration Sa(T 0 )-based approach to non-ergodic, site-specific, FAS-based approach. This paper presents time domain intrusive framework for probabilistic seismic risk analysis using GMPE of FAS. Herein, methodology for time domain stochastic ground motion modeling based on GMPEs of FAS is presented in some detail. The simulated uncertain motions are modeled as a random process and represented by polynomial chaos Karhunen-Loève expansion. The random process excitations are further propagated into the uncertain structural system using Galerkin stochastic finite element method (SFEM). Probabilistic evolution of structural response is solved, and such solution is used to develop seismic risk for any damage state. The presented framework is illustrated through seismic risk analysis of a four-story building subjected to possible earthquakes from two strike slip faults. The influences of the epistemic uncertainties in source stress drop Δσ and site attenuation κ0 on seismic risk are investigated. The need for non-ergodic seismic risk analysis with source-specific and site specific characterizations is emphasized.

58 GEOSCIENCES↗

Acid–Base Chemistry of a Model IrO 2 Catalytic Interface

Iridium oxide (IrO 2 ) is one of the most efficient catalytic materials for the oxygen evolution reaction (OER), yet the atomic scale structure of its aqueous interface is largely unknown. Herein, the hydration structure, proton transfer mechanisms and acid-base properties of the rutile IrO 2 (110)-water interface are investigated using ab-initio based deep neural-network potentials and enhanced sampling simulations. The proton affinities of the different surface sites are characterized by calculating their acid dissociation constants, which yield a point of zero-charge in good agreement with experiments. A large fraction (≈ 80%) of adsorbed water dissociation is observed, together with a short lifetime (≈ 0.5 ns) of the resulting terminal hydroxy groups, due to rapid proton exchanges between adsorbed H 2 O and adjacent OH species. As a result, this rapid surface proton transfer supports the suggestion that the rate-determining step in the OER may not involve proton transfer across the double layer into solution, as indicated by recent experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tunable Multisite Proton-Coupled Electron Transfer Mediators: Distinct Pathways for Substrate Reduction Versus Competing Hydrogen Evolution

Proton-coupled electron transfer (PCET) reagents have emerged as powerful tools for transferring net H atoms to organic substrates from relatively weak X–H bonds. One advantage of employing PCET reagents is the tunability of the X–H bond strength by independently varying their redox potential and/or p K a for selective substrate reductions; however, the rational development of modular catalytic PCET reagents based on these features remains underdeveloped. In this work, we address important mechanistic questions relevant to a dimethylaniline-appended cobaltocene PCET mediator that our lab has previously introduced. Specifically, we examine where protonation occurs within the reactive Co(II, NH) + intermediate of a Brønsted-base modified cobaltocene mediator, whether substrate reduction and hydrogen evolution reaction (HER) proceed by a common or bifurcated mechanistic pathway, and how the redox, acid–base, and structural properties of PCET mediators can dictate their reactivity and selectivity. We show that substrate compatibility can be tuned and, via a model study with N -aryl imine substrates, provide data pointing to a multisite PCET (MS-PCET) pathway. Moreover, we rigorously characterize the site of protonation in the reactive reduced, protonated form of the mediator, and through kinetic analysis establish that the pathway for undesired competing HER is fundamentally different and involves Cp-ring protonation. Our findings point to a high degree of flexibility in the design of reductive PCET mediators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kilometer-Scale Hydrologic Exchange Flows in a Gravel Bed River Corridor and Their Implications to Solute Migration

In this work, a well-characterized field site along a major river corridor was used to investigate the dynamic pathways and impacts of subsurface hydrogeologic structures on kilometer-scale hydrologic exchange flows between river water and groundwater. A aqueous uranium (U aq ) plume exists at the site that discharges to the Columbia River. We performed temporally intensive monitoring of specific conductance (SpC) and U aq concentrations within the plume at increasing distances from the river shoreline and at locations both within and outside a presumed subsurface pathway of lateral hydrologic exchange. Specific conductance and U aq were utilized as in-situ tracers of hydrologic exchange and associated groundwater-surface water mixing. Monitoring data was collected for an approximate two year period during which seasonal river elevations varied by more than 2 m causing distinct events of river water intrusion and retreat from the near-shore aquifer, and large temporal variations in well-water analyte concentrations. Statistical clustering analysis was applied to identify well groupings exhibiting common time series behaviors. PFLOTRAN was implemented within a modeling domain of 3.3 x 1.9 km with dynamic flow boundary conditions and accurate subsurface topography for the basal aquitard underlying the aquifer. In-silico calculations of river water tracer behavior were performed to assess predominant flow directions and velocities influenced by river stage variations and variable aquitard topography, and their collective influences on SpC and U aq concentrations. We demonstrate complicated multidirectional flow behaviors at the kilometer scale resulting from hydrologic exchange and subsurface structure that influence plume dynamics and determine the overall system behavior.

54 ENVIRONMENTAL SCIENCES↗

Electron‐Scale Reconnection in Three‐Dimensional Shock Turbulence

Abstract Magnetic reconnection has been observed in the transition region of quasi‐parallel shocks. In this work, the particle‐in‐cell method is used to simulate three‐dimensional reconnection in a quasi‐parallel shock. The shock transition region is turbulent, leading to the formation of reconnecting current sheets with various orientations. Two reconnection sites with weak and strong guide fields are studied, and it is shown that reconnection is fast and transient. Reconnection sites are characterized using diagnostics including electron flows and magnetic flux transport. In contrast to two‐dimensional simulations, weak guide field reconnection is realized. Furthermore, the current sheets in these events form in a direction almost perpendicular to those found in two‐dimensional simulations, where the reconnection geometry is constrained.

58 GEOSCIENCES↗

PDBspheres: a method for finding 3D similarities in local regions in proteins

Abstract We present a structure-based method for finding and evaluating structural similarities in protein regions relevant to ligand binding. PDBspheres comprises an exhaustive library of protein structure regions (‘spheres’) adjacent to complexed ligands derived from the Protein Data Bank (PDB), along with methods to find and evaluate structural matches between a protein of interest and spheres in the library. PDBspheres uses the LGA (Local–Global Alignment) structure alignment algorithm as the main engine for detecting structural similarities between the protein of interest and template spheres from the library, which currently contains >2 million spheres. To assess confidence in structural matches, an all-atom-based similarity metric takes side chain placement into account. Here, we describe the PDBspheres method, demonstrate its ability to detect and characterize binding sites in protein structures, show how PDBspheres—a strictly structure-based method—performs on a curated dataset of 2528 ligand-bound and ligand-free crystal structures, and use PDBspheres to cluster pockets and assess structural similarities among protein binding sites of 4876 structures in the ‘refined set’ of the PDBbind 2019 dataset.

59 BASIC BIOLOGICAL SCIENCES↗

XY-like incommensurate magnetic order in Ce 2 ⁢SnS 5

We report the synthesis of single crystals of Ce 2 ⁢SnS 5 through a two-stage chemical vapor transport method. The Ce 2 ⁢SnS 5 system is a member of the orthorhombic Pbam (No. 55) space group and realizes a distorted trigonal tricapped prism (TTP) crystal field around each cerium site. We characterized the sample through orientation-dependent magnetization and heat capacity measurements to probe the magnetic anisotropy in the system characteristic of XY-like anisotropic Heisenberg model behavior. Ce 2 ⁢SnS 5 furthermore enters a zero-field ordered phase under 𝑇 𝑁 =2.4 K; powder neutron diffraction measurements reveal incommensurate magnetic order near 𝑇 𝑁 . Furthermore, the system then locks into a commensurate, two-𝑞 magnetic structure below approximately 1.2 K. This commensurate structure belongs to the Shubnikov group 𝑃⁢𝑏′⁢𝑎′⁢𝑚′ ⁡(MSG 55.359) and realizes the propagation vectors $\overrightarrow{𝑞}$ = (1/3, 0, 0) and $\overrightarrow{𝑞}$ = (0, 0, 0).

Antiferromagnetism↗

New Developments and Capabilities Within WEC-Sim

WEC-Sim is an open-source software for simulating wave energy converters and has been actively developed and applied since its initial release in 2014 to simulate a wide variety of device archetypes. WEC-Sim is developed jointly by the National Renewable Energy Laboratory and Sandia National Laboratories within the MATLAB/SIMULINK environment. A general wave-to-wire model begins with a deployment site resource characterization, which is used to complete the hydrodynamic simulation of wave energy converters (WEC), with the power generation profile imported to a grid simulator to understand the influence on the local electrical network. While modeling the entire wave-to-wire is difficult and encompasses multiple time scales and physics, WEC-Sim is focused on the hydrodynamics simulation to predict, analyze, and optimize WEC dynamics and power performance. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM)-based frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). With this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. Additional WEC-Sim functionalities include pre-built Simulink blocks and MATLAB scripts that can simulate a wide range of floating systems and the corresponding auxiliary subsystems. The developers of WEC-Sim continue to release new versions of the software, at least annually, with the latest release in September 2022. These releases include bug fixes, updates to software documentation, as well as new features to expand WEC-Sim's capabilities to model a wide range of WEC concepts. This publication will highlight the new features added to WEC-Sim between versions 4.1.0 to 5.0.1, which spans a 2-year period from June 2020 to September 2022. New features described here include topics such as continuous integration checks, revised Morison Element and nonlinear hydro implementations, run directly from Simulink (required for hardware-in-the-loop execution), BEMIO updates to import Capytaine BEM hydrodynamics, addition of cable blocks, and new wave visualization features.

TIDAL AND WAVE POWER↗

Data for Optimizing Bioenergy Sorghum Productivity and Nutrient Removal in Illinois: Impact of Nitrogen Fertilization Under Diverse Marginal Conditions

Bioenergy sorghum ( Sorghum bicolor L. Moench) is a promising crop for contributing to the United States bioenergy supply. However, the varying limitations of the marginal lands targeted for its cultivation present a management challenge. This two-year study aimed to investigate how the limitations associated with marginal cropland impact the effects of nitrogen fertilization on the yield of bioenergy sorghum and the uptake of 11 macro- (N, P, K, Ca, Mg, and S) and micronutrients (Fe, Mn, Zn, Cu, and B). The study contrasted prime cropland in central Illinois (Urbana) with three marginal cropland sites in southern (Ewing) and central Illinois (Fairbury and Pesotum). These marginal cropland sites are characterized by varying limitations, including low soil fertility (P and K limitations), leaching and erosion, and flooding, respectively. Four nitrogen rates (0, 56, 112, and 168 kg N ha−1) were tested under eight environments. The average yields and ranges of sorghum biomass were 20.2 (17.0–23.2) Mg ha−1 in Urbana, 18.1 (13.1–19.8) Mg ha−1 in Ewing, 13.8 (9.0–17.3) Mg ha−1 in Fairbury, and 23.3 (14.6–33.0) Mg ha−1 in Pesotum. Optimal N rates were 56 N in Pesotum and 112 N in Urbana, Ewing, and Fairbury. Tissue macronutrient contents in Urbana were generally higher than in the marginal croplands, while micronutrient contents did not show discernible trends. Increasing N rate generally correlated with the macronutrient removal except in Ewing. Comparable sorghum biomass yields were observed between prime and marginal croplands (averaging 18.3 Mg ha−1), but optimal N rates varied between 56 N and 112 N. This suggests that yield gaps can be narrowed by applying the optimal N rates for the respective locations. However, increased removals of macronutrients, especially P and K, with increasing yields indicate the need to revise fertilizer recommendations, particularly for soils deficient in these nutrients. Our study suggests that while sorghum production on marginal cropland is feasible, N management needs to be adapted to the unique limitations associated with various types of marginal cropland.

Biomass Analytics↗

Utah FORGE: Southwestern Utah Magnetotelluric (MT) Data

This comprehensive magnetotellurics (MT) dataset, which covers southwestern Utah, integrates 600 sites from various surveys, including those from the Utah FORGE, SubTER, and Play Fairway projects, all of which are linked below. The core of this dataset is the use of a 3D finite element (FE) algorithm for inversion imaging, allowing for detailed analysis of the MT data. Provided here are all .edi files, the 3D finite element mesh (with a readme file), graphic slices, node graphics, resistivity graphics, and reports on the acquisition areas and inversion.

15 GEOTHERMAL ENERGY↗