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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 217 records · Page 12

Identifying recharge sources and their impacts on a North Central New Mexico shallow aquifer using unsupervised machine learning

In this article, shallow aquifers are important but highly variable resources in arid to semi-arid regions. Limited shallow aquifer volume results in high sensitivity to recharge fluctuations, which can impact the local fauna and flora, and transport of contaminants in the aquifer or vadose zone. Aquifer response to external forcing (e.g., precipitation) is usually solved by estimating aquifer parameters and running physics-based models to match known fluctuations of hydraulic head. However, this technique is time and computationally expensive. Furthermore, high aquifer complexity decreases precision in physics-based models. Alternatively supervised machine learning is used to predict aquifer dynamics. However, these techniques rely on input data and struggle to interpret aquifer response for missing sources (i.e., snowpack data). To counter these problems, we propose an unsupervised machine learning technique (NMFk) to estimate the impact of different sources on aquifer recharge. NMFk is used to understand the influence of external forcing on shallow aquifer recharge in the Pajarito Plateau (Los Alamos, NM, USA). The results show how NMFk can be used to reduce the data dimension in a complex field dataset to three recharge signals that cause fluctuations within the field data. Here, the source signals are interpreted as rainfall, snowmelt, and a delayed aquifer response to the previous two signals. These results evidence how heterogeneous aquifers delimited by canyons incised into the Pajarito Plateau respond in similar ways to the source signals identified by NMFk. Furthermore, results show the importance of the local geology where faults act as sinks, and anthropogenic disturbances can facilitate infiltration amplifying the interpreted signal.

54 ENVIRONMENTAL SCIENCES↗

Application of soot carbonization kinetics to deduce meaningful soot formation rates in premixed flat flames

Soot formation rates measured in fuel-rich premixed flat flames are frequently used to calibrate or validate chemical kinetic models of soot formation. Unfortunately, these flames feature an extended region of soot precursor particle inception and carbonization that complicates interpretation of soot measurements and leads to a fundamental inconsistency in the nature of the soot material that is modeled versus what is being measured when using non-intrusive, optical techniques. In the work presented here, previously reported data on two canonical sooting ethylene-air premixed flames at 1 atm pressure are interpreted via a new analysis approach that combines soot optical dispersion coefficient measurements with soot carbonization kinetics. This analytical approach explicitly accounts for the production of poorly ordered soot precursor particle mass and its carbonization over time in the flames, providing a clear distinction between the formation rate of precursor particles and their transformation into ordered, solid soot particulate mass. In particular, the results of the analysis show that the precursor particles form much earlier in the flame than the majority of the carbonized soot and their formation rate is two to three times faster than that of ordered soot. The results also show that particle agglomeration begins when the particles are at an intermediate state of carbonization. In conclusion, these results offer a valuable new interpretation of these important datasets and should lead to substantial improvements in the development and calibration of quantitative soot models.

Soot formation↗

Commutative Algebra Modeling in Materials Science – A Case Study on Metal–Organic Frameworks (MOFs)

Metal-organic frameworks (MOFs) are a class of important crystalline and highly porous materials whose hierarchical geometry and chemistry hinder interpretable predictions in materials properties. Commutative algebra is a branch of abstract algebra that has been rarely applied in data and material sciences. We introduce the first ever commutative algebra modeling and prediction in materials science. Specifically, category-specific commutative algebra (CSCA) is proposed as a new framework for MOF representation and learning. It integrates element-based categorization with multiscale algebraic invariants to encode both local coordination motifs and global network organization of MOFs. These algebraically consistent, chemically aware representations enable compact, interpretable, and data efficient modeling of MOF properties such as Henry’s constants and uptake capacities for common gases. Compared to traditional geometric and graph-based approaches, CSCA achieves comparable or superior predictive accuracy while substantially improving interpretability and stability across data sets. By aligning commutative algebra with the chemical hierarchy, the CSCA establishes a rigorous and generalizable paradigm for understanding structure and property relationships in porous materials and provides a nonlinear algebra-based framework for data-driven material discovery.

Khaemba, Caleb S.↗

Machine Learning Framework for Characterizing Processing–Structure Relationship in Block Copolymer Thin Films

The morphology of block copolymers (BCPs) critically influences material properties and applications. This work introduces a machine learning (ML)-enabled, high-throughput framework for analyzing grazing incidence small-angle X-ray scattering (GISAXS) data and atomic force microscopy (AFM) images to characterize BCP thin film morphology. A convolutional neural network was trained to classify AFM images by surface features, achieving 97% testing accuracy. Classified images were then analyzed to extract 2D grain size measurements from the samples in a high-throughput manner. ML models were trained to predict domain orientation based on processing parameters such as solvent ratio, additive type, and additive ratio. GISAXS-based properties were predicted with strong performances (R 2 > 0.75), while AFM-based property predictions were less accurate (R 2 < 0.60), likely due to the localized nature of AFM measurements compared to the bulk information captured by GISAXS. Beyond model performance, interpretability was addressed using SHapley Additive exPlanations (SHAP). SHAP analysis revealed that the additive ratio had the largest impact on morphological predictions, where additive provides the BCP chains with increased volume to rearrange into thermodynamically favorable morphologies. This interpretability helps validate model predictions and offers insight into parameter importance. Altogether, the presented framework combining high-throughput characterization and interpretable ML offers an approach to exploring and optimizing BCP thin film morphology across a broad processing landscape.

36 MATERIALS SCIENCE↗

Tutorial: Machine-Learning-Based CREASE-2D Analysis of 2D SAXS Profiles to Characterize Anisotropic Nanostructures in Soft Materials

We present a tutorial to guide users on how to extend the Computational Reverse Engineering Analysis of Scattering Experiments-2D (CREASE-2D) framework to interpret their experimental two-dimensional small-angle scattering (SAS) data from soft materials (e.g., polymers, peptide amphiphiles, biomolecular fibrils). Unlike most traditional SAS analysis approaches, which typically rely on azimuthally averaged onedimensional (1D) profiles, CREASE-2D utilizes the complete 2D scattering profile to reveal information about anisotropy in the structure. In past applications, CREASE has provided insights into complex structural features, including the cross-sectional shapes of assembled nanostructures and dispersity in these features, which are difficult to discern with existing analytical models. While (1D- ) CREASE has been applied to SANS and SAXS data, this tutorial shares the steps for implementing CREASE-2D using an example of a dipeptide solution system, for which we have SAXS data. We present details for these steps involved in using CREASE-2D to interpret SAXS profiles: how to preprocess SAXS data, define relevant structural features, generate three-dimensional real-space structures for specific values of these features, train a machine learning (ML) surrogate model to predict scattering profiles for given structural features, and optimize these features using genetic algorithms (GA). Then, we use these steps to interpret complex 2DSAXS data collected from dipeptide solutions that, in microscopy images, exhibit nanoscale structures that could be elliptical tubes/ flat tapes/cylinders or a combination of these cross sections. Open-source codes, computational hardware, and software requirements, as well as the strengths and limitations of this protocol, are also presented. We expect researchers working with (soft) biomaterials, peptide amphiphiles, amphiphilic polymer solutions, polymer nanocomposites, and blends of particles/polymers will find this CREASE-2D method and this tutorial of use.

CREASE↗

Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids

Ionic liquids are an important possible carbon capture material because of their anomalously high sorption selectivity for carbon dioxide over other gases common in air. Many research groups have investigated the molecular origins of this property and provided important insights, including using 1D and 2D-IR spectroscopy. Molecular dynamics simulations have been indispensable to the interpretation of these experiments. In prior molecular dynamics simulation work, charge-scaled force fields have typically been used to provide a mean-field treatment of effects vital to ionic liquid systems such as charge transfer and polarization. Here, we compare models of carbon dioxide solvated in ionic liquids with explicit polarization to models of the same with implicit polarizability through charge-scaling. We calculate structural, dynamical, and spectroscopic properties, and make comparisons to the same items measured in experiment. In this study, we focus on two ionic liquids: 1-butyl-3- methylimidazolium (BMIM + ) paired with bis(trifluoromethane sulfonyl imide) (Tf 2 N − ) and 1-butyl-3-methylimidazolium (BMIM+) paired with hexafluorophosphate (PF 6 − ). We find that many structural, dynamical, and spectroscopic properties are changed when polarization is modeled explicitly. We also find that explicit polarizability softens local ion cages around the carbon dioxide and that the long-time diffusion of the carbon dioxide is gated by the reorganization of the ionic liquid molecules. Comparisons to experiment show modest improvement of many observables compared with experiment for the explicitly polarizable model over the charge-scaled model. Overall, our results show that charge-scaled force fields are likely sufficient to compute spectroscopic properties of carbon dioxide in ionic liquids and suggest some interpretive rules for understanding their structural and dynamical properties. Those using charge-scaled force fields should generally assume that the ion cages around solutes such as carbon dioxide are too stiff and cation-rich in their models and adjust their interpretations and predictions accordingly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental Soil Warming Impacts Soil Moisture and Plant Water Stress and Thereby Ecosystem Carbon Dynamics

Experimental soil heating experiments have found a consistent increase in soil-surface CO 2 emissions ( F s ), but inconsistent soil organic carbon (SOC) responses. Interpretation of heating effects is complicated by spatial heterogeneity and soil moisture, nitrogen availability, and microbial and plant responses. Here we applied a mechanistic ecosystem model to interpret heating impacts on a California forest subjected to 1 m deep, 4°C heating. The model accurately simulated control-plot CO 2 fluxes, SOC stocks, fine root biomass, soil moisture, and soil temperature, and the observed increases in F s and decreases in fine root biomass. We show that a complex suite of interactions can lead to a consistent increase in F s (~17%) over the 5-year study period, with very small changes in SOC stocks (<1%). Modeled increases in leaf water stress from soil drying reduced GPP and NPP. The resulting reduction in leaf and fine root allocation increased fine root litter inputs to the soil and reduced root exudation. Soil heating led to about a 50% larger increase in root autotrophic respiration than in heterotrophic respiration, with the heating effect on both these fluxes decreasing over the simulation period. Increased heterotrophic respiration led to increased soil N availability and plant N uptake. These heating responses are mechanistically linked, of magnitudes that can affect ecosystem dynamics, and long-term observations of them are rarely made. Therefore, we conclude that a coupled observational and mechanistic modeling framework is needed to interpret manipulation experiments, and to improve projections of climate change impacts on terrestrial ecosystem carbon dynamics.

54 ENVIRONMENTAL SCIENCES↗

Revealing the hidden structure of disordered materials by parameterizing their local structural manifold

Abstract Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination of simplicity and wide-ranging predictive power of the lattice-grain-defect framework for crystalline materials. Working from the hypothesis that the local atomic environments of a glassy material are constrained by enthalpy minimization to a low-dimensional manifold in atomic coordinate space, we develop a generalized distance function, the Gaussian Integral Inner Product (GIIP) distance, in connection with agglomerative clustering and diffusion maps, to parameterize that manifold. Applying this approach to a two-dimensional model crystal and a three-dimensional binary model metallic glass results in parameters interpretable as coordination number, composition, volumetric strain, and local symmetry. In particular, we show that a more slowly quenched glass has a higher degree of local tetrahedral symmetry at the expense of cyclic symmetry. While these descriptors require post-hoc interpretation, they minimize bias rooted in crystalline materials science and illuminate a range of structural trends that might otherwise be missed.

36 MATERIALS SCIENCE↗

SA-GAT-SR: self-adaptable graph attention networks with symbolic regression for high-fidelity material property prediction

Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput prediction of material properties, offering a compelling enhancement and alternative to traditional first-principles calculations. While the community has predominantly focused on developing increasingly complex and universal models to enhance predictive accuracy, such approaches often lack physical interpretability and insights into materials behavior. Here, we introduce a novel computational paradigm—Self-Adaptable Graph Attention Networks integrated with Symbolic Regression (SA-GAT-SR)—that synergistically combines the predictive capability of GNNs with the interpretative power of symbolic regression. Our framework employs a self-adaptable encoding algorithm that automatically identifies and adjust attention weights so as to screen critical features from an expansive 180-dimensional feature space while maintaining O(n) computational scaling. The integrated SR module subsequently distills these features into compact analytical expressions that explicitly reveal quantum-mechanically meaningful relationships, achieving 23 × acceleration compared to conventional SR implementations that heavily rely on first-principle calculations-derived features as input. This work suggests a new framework in computational materials science, bridging the gap between predictive accuracy and physical interpretability, offering valuable physical insights into material behavior.

36 MATERIALS SCIENCE↗

A Representation Fusion Framework for Decoupling Diagnostic Information in Multimodal Learning

Modern medicine increasingly relies on multimodal data, ranging from clinical notes to imaging and genomics, to guide diagnosis and treatment. However, integrating these heterogeneous data sources in a principled and interpretable manner remains a major challenge. We present MODES (Multi-mOdal Disentangled Embedding Space), a representation fusion framework that explicitly separates shared and modality-specific factors of variation, offering a structured latent space for multimodal information that improves both prediction and interpretability. By leveraging pre-trained unimodal foundation models, MODES mitigates the dependency on extensive paired datasets, crucial in data-scarce clinical settings. We introduce a masking strategy that optimizes representation dimensionality by eliminating low-information dimensions, to achieve compact, information-rich representations. Our framework demonstrates superior performance in predicting diagnoses and phenotypes compared to unimodal and conventional fusion models. MODES also enables robust diagnostic inference in missing data scenarios, offering an opportunity toward interpretable and efficient multimodal diagnostics in personalized healthcare.

60 APPLIED LIFE SCIENCES↗

VERITAS : A density-functional theory-based multiband kinetic model for understanding x-ray spectroscopy of dense plasmas

X-ray spectroscopy has long been a powerful diagnostic tool for hot, dilute plasmas, providing insights into plasma conditions by measuring line shifts and broadenings of atomic transitions. The technique critically depends on the accuracy of atomic physics models used to interpret spectroscopic measurements for inferring plasma properties such as free-electron density and temperature. Over the past decades, the atomic and plasma physics communities have developed robust atomic physics models to account for various processes in hot, dilute classical plasmas. While these models have been successful in that regime, their applicability becomes uncertain when interpreting x-ray spectroscopy experiments of above-solid-density plasmas. Given that finite-temperature density-functional theory (DFT) offers a more accurate description of dense plasma environments, we present the development of a DFT-based multi-band kinetic model, VERITAS, designed to improve the interpretation of x-ray spectroscopic measurements in high-density plasmas produced by laser-driven spherical implosions. This work details the VERITAS model and its application to both time-integrated and time-resolved x-ray spectra from implosion experiments on OMEGA. The advantages and limitations of the VERITAS model will also be discussed, along with potential directions for advancing x-ray spectroscopy of dense and superdense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Attention-based explainability for structure–property relationships

Machine learning methods are emerging as a universal paradigm for constructing correlative structure–property relationships in materials science based on multimodal characterization. However, this necessitates the development of methods for the physical interpretability of the resulting correlative models. Here, we demonstrate the potential of attention-based neural networks for revealing structure–property relationships and the underlying physical mechanisms, using the ferroelectric properties of PbTiO3 thin films as a case study. Through the analysis of attention scores, we disentangle the influence of distinct domain patterns on the polarization switching process. The attention-based Transformer model is explored both as a direct interpretability tool and as a surrogate for explaining representations learned via unsupervised machine learning, enabling the identification of physically grounded correlations. We compare attention-derived interpretability scores with classical SHapley Additive exPlanations analysis and show that, in contrast to applications in natural language processing, attention mechanisms in materials science exhibit high efficiency in highlighting meaningful structural features.

Slautin, Boris [Independent Researcher]↗

Relative State Counting for Semiclassical Black Holes

It has been shown that entropy differences between certain states of perturbative quantum gravity can be computed without specifying an ultraviolet completion. This is analogous to the situation in classical statistical mechanics, where entropy differences are defined but absolute entropy is not. Unlike in classical statistical mechanics, however, the entropy differences computed in perturbative quantum gravity do not have a clear physical interpretation. Here we construct a family of perturbative black hole states for which the entropy difference can be interpreted as a relative counting of states. Conceptually, this Letter begins with the algebra of mass fluctuations around a fixed black hole background, and points out that while this is a type I algebra, it is not a factor and therefore has no canonical definition of entropy. As in previous work, coupling the mass fluctuations to quantum matter embeds the mass algebra within a type II factor, in which entropy differences (but not absolute entropies) are well defined. It is then shown that for microcanonical wave functions of mass fluctuation, the type II entropy difference equals the logarithm of the dimension of the extra Hilbert space that is needed to map one microcanonical window to another using gauge-invariant unitaries. The Letter closes with comments on type II entropy difference in a more general class of states, where the von Neumann entropy difference does not have a physical interpretation, but “one-shot” entropy differences do. Published by the American Physical Society 2024

Akers, Chris (ORCID:0000000227929827)↗

Quadrupole forces between quark and gluon subsystems inside higher-spin particles

We generalize the mechanical interpretation of the forces between quark and gluon subsystems, previously studied for the nucleon, to arbitrary higher-spin particles. For spin-0 and spin-1/2 particles, this force is characterized by the nonconserved $\overline{𝑐}$⁡(𝑡) form factor. However, such an interpretation has not yet been established for higher-spin particles due to the intricate structure of the nonconserved energy-momentum tensor (EMT) form factors. By performing a multipole expansion, we identify the physically meaningful combinations of the nonconserved covariant EMT form factors and provide them with a clear mechanical interpretation.

Baryons↗

PDF DECODER ANALYSIS CODE

SF-24-038"PDFdecoder", as a new application to explore parametrizations of parton distribution functions (PDFs) of the proton or other hadrons. The PDFs are fundamental quantities in particle physics which are necessary inputs to precise theoretical predictions for experiments at the Large Hadron Collider (LHC) and other facilities. As such, understanding how the PDFs are parametrized and associated uncertainties is a pressing need. The specific problem PDFdecoder confronts is the need of having a tractable and interpretably machine-learning (ML) framework to parametrize the PDFs and their uncertainties so as to understand how a given preferred parametrization is obtained. This problem has not been significantly addressed in the current literature. While other groups have used ML-based approaches to parametrize PDFs in the form of feed-forward neural networks, the question of tractability has not been explored in a PDF context. Our solution makes significant progress in this problem by using an array of encoder-decoder (essentially, autoencoder) architectures with varying constraints to the intermediate latent spaces based on interpretable physics. As a consequence, the trained models can be used as generative networks to produce interpretable predictions for the PDFs in a way that can be refined and studied further.

Hobbs, Timothy↗

Decayheatml

This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

Variants in the MS4A cluster interact with soluble TREM2 expression on biomarkers of neuropathology

Recent evidence suggests that Alzheimer’s disease (AD) genetic risk variants (rs1582763 and rs6591561) of the MS4A locus are genome-wide significant regulators of soluble TREM2 levels such that the minor allele of the protective variant (rs1582763) is associated with higher sTREM2 and lower AD risk while the minor allele of (rs6591561) relates to lower sTREM2 and higher AD risk. Our group previously found that higher sTREM2 relates to higher Aβ 40 , worse blood–brain barrier (BBB) integrity (measured with the CSF/plasma albumin ratio), and higher CSF tau, suggesting strong associations with amyloid abundance and both BBB and neurodegeneration complicate interpretation. We expand on this work by leveraging these common variants as genetic tools to tune the interpretation of high CSF sTREM2, and by exploring the potential modifying role of these variants on the well-established associations between CSF sTREM2 as well as TREM2 transcript levels in the brain with AD neuropathology. Biomarker analyses leveraged data from the Vanderbilt Memory & Aging Project (n = 127, age = 72 ± 6.43) and were replicated in the Alzheimer’s Disease Neuroimaging Initiative (n = 399, age = 73 ± 7.39). Autopsy analyses were performed leveraging data from the Religious Orders Study and Rush Memory and Aging Project (n= 577, age = 89 ± 6.46). We found that the protective variant rs1582763 attenuated the association between CSF sTREM2 and Aβ 40 (β= -0.44, p-value= 0.017) and replicated this interaction in ADNI (β = -0.27, p = 0.017). We did not observe this same interaction effect between TREM2 mRNA levels and Aβ peptides in brain (Aβ total β = -0.14, p = 0.629; Aβ 1-38 , β = 0.11, p = 0.200). In contrast to the effects on Aβ, the minor allele of this same variant seemed to enhance the association with blood–brain barrier dysfunction (β = 7.0e-4, p = 0.009), suggesting that elevated sTREM2 may carry a much different interpretation in carriers vs. non-carriers of this allele. When evaluating the risk variant (rs6591561) across datasets, we did not observe a statistically significant interaction against any outcome in VMAP and observed opposing directions of associations in ADNI and ROS/MAP on Aβ levels. Together, our results suggest that the protective effect of rs1582763 may act by decoupling the associations between sTREM2 and amyloid abundance, providing important mechanistic insight into sTREM2 changes and highlighting the need to incorporate genetic context into the analysis of sTREM2 levels, particularly if leveraged as a clinical biomarker of disease in the future.

59 BASIC BIOLOGICAL SCIENCES↗

​Understanding a Stratigraphic Hydrothermal Resource – Geophysical Imaging at Steptoe Valley, Nevada

Sandia National Laboratories partnered with a multi-disciplinary group of subject matter experts to evaluate a stratigraphic geothermal resource in Steptoe Valley, Nevada using both established and novel geophysical imaging techniques. The stratigraphic reservoir in northern Steptoe Valley was previously discovered during oil and gas exploration. Subsequent studies, such as the Nevada Play Fairway Analysis, included data which further highlighted potential resource targets in the basin. Geophysical surveys, complemented with refined geologic mapping and geochemical sampling, were deployed to further characterize the resource. The resulting 3D geologic interpretation, conceptual model refinements, and reservoir simulations suggest that a >100MWe power-capable reservoir is likely economically accessible using conventional well placement and stimulation techniques in the Paleozoic carbonates of the deep/central basin of northern Steptoe Valley. Additional geophysical characterization and exploration drilling efforts are recommended to calibrate interpretation and determine where/how to potentially develop the northern Steptoe resource. The geophysical tools, interpretations, lessons learned, and public data generated by this study establish an exploration methodology to inform decisions for characterization and development of northern Steptoe Valley and other stratigraphic geothermal reservoirs in the western U.S.

15 GEOTHERMAL ENERGY↗