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At least 19 records

Low energy isomers of (H{sub 2}O){sub 25} from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations

We report new global minimum candidate structures for the (H{sub 2}O){sub 25} cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving sampling of the cluster's Potential Energy Surface with the Effective Fragment Potential, subsequent geometry optimization using the Molecular Tailoring Approach with the fragments treated at the second order Møller-Plesset (MP2) perturbation (MTA-MP2) and final refinement of the entire cluster at the MP2 level of theory. The MTA-MP2 optimized cluster geometries, constructed from the fragments, were found to be within <0.5 kcal/mol from the minimum geometries obtained from the MP2 optimization of the entire (H{sub 2}O){sub 25} cluster. In addition, the grafting of the MTA-MP2 energies yields electronic energies that are within <0.3 kcal/mol from the MP2 energies of the entire cluster while preserving their energy rank order. Finally, the MTA-MP2 approach was found to reproduce the MP2 harmonic vibrational frequencies, constructed from the fragments, quite accurately when compared to the MP2 ones of the entire cluster in both the HOH bending and the OH stretching regions of the spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CO 2 mineralization in volcanogenic sandstones: geochemical characterization of the Etchegoin formation, San Joaquin Basin

Abstract Volcanogenic sandstones are typically rich in volcanic rock fragments that can provide reactive minerals for CO 2 mineralization in a scenario of CO 2 sequestration. To quantitatively evaluate the extent and time scale of CO 2 mineralization in potential reservoir formations, we characterized example high‐porosity volcanic sand from the San Joaquin Valley of southern Central California. Samples were collected from the volcanic‐rich members of the Etchegoin Formation in the San Joaquin Basin near Coalinga, California. Thin sections made from these samples were examined under petrographic microscope to identify mineral compositions, and then scanning electron microscopy (SEM) and energy dispersive x‐ray spectroscopy (EDX) were used to gather quantitative information on mineral abundances, distribution, and reactive surface areas. Porosity and permeability were also measured using core plugs made from outcrop samples. Results show that the Etchegoin volcanic sandstone has a high percentage (10–15%) of reactive minerals (pyroxenes, Fe‐Ti spinel and clays), and high reactive surface areas at about 1 m 2 /kg. Reactive transport modeling is conducted and shows that these reactive minerals could mineralize 92% of injected and capillary‐trapped CO 2 within 1000 years of injection. Possible effects of heterogeneity on CO 2 injection and mineralization are also studied using the reactive transport code TOUGHREACT. Vertical heterogeneity of mineralogy and hydrology increases both CO 2 injectivity and mineralization. Available volcanogenic sandstones worldwide like the Etchegoin sandstone are summarized from the literature, with formations from the western USA that have CO 2 sequestration potential emphasized.© 2015 Society of Chemical Industry and John Wiley & Sons, Ltd

Zhang, Shuo↗

GRAIL Gravity Observations of the Transition from Complex Crater to Peak-Ring Basin on the Moon: Implications for Crustal Structure and Impact Basin Formation

High-resolution gravity data from the Gravity Recovery and Interior Laboratory (GRAIL) mission provide the opportunity to analyze the detailed gravity and crustal structure of impact features in the morphological transition from complex craters to peak-ring basins on the Moon. We calculate average radial profiles for free-air anomalies and Bouguer anomalies for peak-ring basins, proto-basins, and the largest complex craters. Complex craters and proto-basins have free-air anomalies that are positively correlated with surface topography, unlike the prominent lunar mascons (positive free-air anomalies in areas of low elevation) associated with large basins. The Bouguer gravity anomaly profiles of complex craters are highly irregular, with central positive anomalies that are generally absent or not clearly tied to interior morphology. In contrast, gravity profiles for peak-ring basins (approx. 200 km to 580 km) are much more regular and are highly correlated with surface morphology. A central positive Bouguer anomaly is confined within the peak ring and a negative Bouguer anomaly annulus extends from the edge of the positive anomaly outward to about the rim crest. A number of degraded basins lacking interior peak rings have diameters and gravity patterns similar to those of well-preserved peak-ring basins. If these structures represent degraded peak-ring basins, the number of peak-ring basins on the Moon would increase by more than a factor of two to 34. The gravity anomalies within basins are interpreted to be due to uplift of the mantle confined within the peak ring and an annulus of thickened crust between the peak ring and rim crest. We hypothesize that mantle uplift is influenced by interaction between the transient cavity and the mantle. Further, mascon formation is generally disconnected from the number of basin rings formed and occurs over a wide range of basin sizes. These observations have important implications for models of basin and mascon formation on the Moon and other planetary bodies.

Baker, David M. H.↗

Basin-wide gradients in dolomite d26Mg and 87Sr/86Sr identify the structural centre of the Williston Basin as a source of magnesium for dolomitization of the Middle Devonian Winnipegosis Formation

Dolomitized carbonates in the Williston Basin are common below the Middle Devonian Prairie Evaporite Formation, indicating a plausible role for brine-reflux as the source of Mg for dolomitization. However, the Lower Member Winnipegosis Formation, which directly underlies the evaporite sequence, exhibits dolomite 87Sr/86Sr ratios that are higher than expected for Middle Devonian seawater, instead suggesting that the dolomitizing fluids ascended from the deep basin where present-day formation waters are known to be more radiogenic. This interpretation is supported in this study by Mg isotope data showing a basin-scale gradient of increasing d26Mg values from the deep center (–2.03‰) to the edge (–1.34‰) of the Williston Basin along the lower Member Winnipegosis bed. Dolomite favors light isotopes of Mg when it forms, thus driving dolomitizing solutions, and the produced dolomite, towards heavier isotopic compositions in the direction of fluid flow. However, dolomite is also Mg-deficient when it forms, and its initial Mg isotope composition is susceptible to alteration by fluid-rock interactions occurring later in the depositional history of the deposit. We argue that the Mg isotope gradient in the Lower Member Winnipegosis was created by an ascending flow of isotopically light Mg-bearing fluid that differentially altered an earlier formed brine-reflux dolomite, with more alteration occurring deeper in the basin and less towards to edges. Alteration of pre-existing dolomite by an Mg isotope exchange mechanism requires large supplies of Mg. This fact, and the direction of fluid flow point to the underlying crystalline basement as an important Mg source for dolomitization in the Williston Basin. We speculate that ultramafic rocks supplied the Mg when they were hydrothermally altered during an anomalous heating event that affected the Williston Basin in the Late Devonian / Early Carboniferous. Seismic pumping drove these fluids upwards through fracture networks in the crust, and eventually into the deep center of the Williston Basin along vertically-oriented down-to-the-basement faults, pressuring deep aquifers like the Winnipegosis, which resulted in fluids migrating up the stratigraphic dip of the beds towards the edges of the basin. Plotting and contouring the dolomite d26Mg data on a map of the Williston Basin reveals the pathways taken by the migrating fluids. One prominent pathway extending outwards from the center of the basin towards the northeast bears a strong resemblance to petroleum migration fairways deduced for the underlying Late Ordovician Red River Formation. This study demonstrates that Mg isotopic mapping of large dolomite bodies is a useful tool for deciphering fluid flow histories in sedimentary basins and may assist in locating migrated petroleum and Mississippi Valley Type ore deposits.

Magnesium Isotopes, Strontium Isotopes, Dolomitiza↗

Flood Inundation Generation Mechanisms and Their Changes in 1953-2004 in Global Major River Basins

Despite the serious threats posed by floods, the driving mechanisms of floods are still not well understood. Here, we apply a physically-based inundation model coupled with a river routing model (Model for Scale Adaptive River Transport, MOSART) within the Energy Exascale Earth System Model (E3SM) framework to investigate flood inundation dynamics. After calibration using observed streamflow and satellite-derived flood extent, the model is used to simulate global flood inundation from 1953 to 2004. The mean date and seasonality of annual maximum flood, defined based on flood extent, exhibit significant regional differences across 16 major basins. Generally, soil moisture and monthly maximum daily rainfall (MMR) are the dominant drivers of flood in tropical basins while monthly maximum daily snowmelt (MMS) is the dominant driver in high latitude basins. From 1953-1982 to 1975-2004, significant changes in flood generation mechanisms are found in some basins such as Amazon, Lena, Yenisey, and Kolyma. Analysis of the rainfall seasonality and water balance at grid scale reveals a stronger rainfall seasonality in the Amazon during the later period that increases the synchrony between extreme rainfall and wet soil. With high antecedent soil moisture coinciding with rainfall, MMR contributes more to flood in the later period. Fewer extreme rainfall events and increasing soil moisture reduced the contribution of MMR and increased the role of MMS in floods in the Lena and Yenisey basins, respectively. Lastly, increased soil moisture and frequency of large MMS reduced the contribution of the latter to floods in the Kolyma basin.

Mao, Yuna↗

HydroFish: freshwater fish co-occurrence with hydropower plants and non-powered dams in conterminous United States sub-basins

The HydroFish dataset lists all existing hydropower plants (EHAs) and non-powered dams (NPDs; ≥ 0.001 MW potential nominal capacity), delineates the hydrologic sub-basins in which they are situated, and then lists all freshwater fish species reported to occur in those sub-basins. This dataset was compiled using the HydroBio dataset (https://hydrosource.ornl.gov/data/datasets/hydrobio/) and contains 24 total variables that describe hydrologic sub-basins, each unique EHA (plant ID and name, geographic coordinates, permit type, capacity, etc.) and NPD (ID value, known names, geographic coordinates, and estimated potential nominal capacity), and freshwater fish species in the sub-basin (common and scientific name, origin, and migratory and threat status). The HydroBio dataset was built using Oak Ridge National Laboratory’s Existing Hydropower Assets Dataset (2024 version) and Non-powered Dam Technical Potential Dataset (2024 version), and NatureServe’s fish species distribution dataset (2023 version). The dataset also contains summary variables that report the unique number of EHAs, NPDs, and freshwater fish species per sub-basin. The HydroFish dataset contains two unique data files: 1) a .csv metadata file describing the dataset variables, and 2) a .csv data file containing the actual dataset. Note that there may be many rows per unique existing hydropower plant or non-powered dam given that distinct species are listed per existing plant or NPD per sub-basin. The dataset is downloadable as a zip file containing the metadata and dataset files.

Bozeman, Bryan [Oak Ridge National Laboratory (ORN↗

HydroBio: Hydropower Capacity and Freshwater Biodiversity in Conterminous United States Sub-basins

This dataset summarizes existing and potential hydropower capacity and freshwater biodiversity at the sub-basin level throughout the conterminous United States (CONUS). It contains descriptive information regarding each sub-basin (e.g., 8-digit hydrologic unit code identifier, name, states, and size) along with sub-basin-level summaries of: 1) existing hydropower capacity (MW), 2) potential nominal non-powered dam (NPD) capacity (MW), 3) potential capacity of new stream reach development (NSD) (MW), and 4) freshwater biodiversity, including the total richness of fish, crayfish, and mussels and metrics that account for how rare and threatened those species tend to be. Hydropower data were obtained from Oak Ridge National Laboratory data resources (Existing Hydropower Assets, Non-Powered Dam Technical Potential, and New Stream Reach Development). Freshwater biodiversity data were obtained from NatureServe. Sub-basin characteristic information was obtained from the United States Geological Survey. Additionally, long data that provide lists of unique elements within each sub-basin for each constituent data resource (e.g., NatureServe, Existing Hydropower Assets) are provided to enhance dataset utility for users. The dataset provides, for the first time, a national-level assessment of existing and potential hydropower capacity in the context of freshwater biodiversity and is a valuable resource for stakeholders tasked with providing affordable, reliable energy to the American public while maintaining or enhancing invaluable freshwater resources. The dataset contains six data files in comma separated (*.csv) format that are within a zipped file.

Bozeman, Bryan [Oak Ridge National Laboratory (ORN↗

The Integrated Basin-Scale Opportunity Assessment Initiative, FY 2011 Year-End Report: Deschutes Basin Preliminary Hydropower Opportunity Assessment. Draft Report

This document reports on first-year progress of the Integrated Basin-Scale Opportunity Assessment Initiative, an action item of the March 24, 2010 Sustainable Hydropower Memorandum of Understanding (MOU) between the U.S. Department of Energy (DOE), U.S. Army Corps of Engineers, and the Bureau of Reclamation. As envisioned in the MOU, an integrated basin-scale opportunity assessment would take a system-scale approach to identifying opportunities and actions to both increase hydropower and enhance environmental conditions within the context of existing water uses in river basins of the United States. Assessments are intended to be collaborative processes that work with stakeholders at the basin scale to identify hydropower and environmental opportunity scenarios. Opportunity scenarios are analyzed, again in collaboration with stakeholders, through modeling and visualization software to assess tradeoffs and system-scale effects. Opportunity assessments are not intended to produce decisional documents or substitute for basin planning processes; assessments are instead intended to provide tools, information, and a forum for catalyzing conversation about scenarios where environmental and hydropower gains can both be realized within a given basin. In fiscal year 2011, DOE’s Energy Efficiency and Renewable Energy Water Power Team provided funding to Pacific Northwest National Laboratory, Oak Ridge National Laboratory, and Argonne National Laboratory to develop an assessment approach and toolbox, and carry out an initial pilot opportunity assessment. In February 2011, the Upper Deschutes/Crooked River Basin in central Oregon was selected as the pilot basin. Through establishment of stakeholder working groups, a technical site visit, a series of interviews, a stakeholder workshop, and identification of existing tools and data sets, initial opportunities have been identified and analytical tools selected to explore opportunity scenarios. This report documents project progress to date, describes the opportunity assessment approach, and establishes an agenda for analysis of stakeholder-identified opportunities in fiscal year 2012. Findings presented here are preliminary; the final Deschutes Basin pilot study report will be submitted at the end of fiscal year 2012.

13 HYDRO ENERGY↗

Amplicon Sequencing Reveals Microbiological Signatures in Spent Nuclear Fuel Storage Basins

Water quality is an important determinant for the structural integrity of alloy cladded fuels and assemblies during long-term wet storage. Detailed characterization of a water filled storage basin for spent nuclear reactor fuel was performed following the formation and proliferation of an amorphous white flocculent. White precipitant was sampled throughout the storage basin for chemical and spectroscopic characterization, and eDNA was extracted for pyrosequencing of bacterial rRNA gene diversity. Accordingly, spectroscopic analyses indicated the precipitant to be primarily amorphous to crystalline aluminum (oxy) hydroxides with minor associated elemental components including Fe, Si, Ti, and U. High levels of dissolved carbon were co-localized with the precipitant relative to bulk water. Bacterial densities were highly variable between sampling locations and with depth; cell numbers (log scale) ranged from 5.6 to 4.89 cells / mL. Bacterial diversity that was physically associated with the aluminum (oxy) hydroxide complexes exceeded an estimated 4,000 OTUs / amplicon library (3% cutoff) and the greatest percent majority of sequences were aligned to the families Burkholderiales (23%), Nitrospiraceae (23%), Hyphomicrobiaceae (17%), and Comamonadaceae (6%). We surmise that episodic changes in the physical and chemical properties of the basin contribute to the polymerization of aluminum (oxy) hydroxides, which in turn can chemisorb nutrients, carbon ligands and bacterial cells from the surrounding bulk aqueous phase. As such, these precipitants should establish favorable microhabitats for bacterial colonization and growth. Comparative analyses of 16S rRNA gene amplicon libraries across diverse environmental landscapes were performed and microbiological signatures unique to the spent nuclear fuel storage basin environment were revealed. These insights could spur the development of tractable bioindicators that are specific of and diagnostic for water quality at discrete locations and finer scales of resolution, marking an important contribution for improved water quality and management of spent nuclear fuel storage facilities.

aluminum↗

Stratigraphy of the Caloris Basin, Mercury: Implications for Volcanic History and Basin Impact Melt

Caloris basin, Mercury's youngest large impact basin, is filled by volcanic plains that are spectrally distinct from surrounding material. Post-plains impact craters of a variety of sizes populate the basin interior, and the spectra of the material they have excavated enable the thickness of the volcanic fill to be estimated and reveal the nature of the subsurface. The thickness of the interior volcanic plains is consistently at least 2.5 km, reaching 3.5 km in places, with thinner fill toward the edge of the basin. No systematic variations in fill thickness are observed with long-wavelength topography or azimuth. The lack of correlation between plains thickness and variations in elevation at large horizontal scales within the basin indicates that plains emplacement must have predated most, if not all, of the changes in long-wavelength topography that affected the basin. There are no embayed or unambiguously buried (ghost) craters with diameters greater than 10 km in the Caloris interior plains. The absence of such ghost craters indicates that one or more of the following scenarios must hold: the plains are sufficiently thick to have buried all evidence of craters that formed between the Caloris impact event and the emplacement of the plains; the plains were emplaced soon after basin formation; or the complex tectonic deformation of the basin interior has disguised wrinkle-ridge rings localized by buried craters. That low-reflectance material (LRM) was exposed by every impact that penetrated through the surface volcanic plains provides a means to explore near-surface stratigraphy. If all occurrences of LRM are derived from a single layer, the subsurface LRM deposit is at least 7.5-8.5 km thick and its top likely once made up the Caloris basin floor. The Caloris-forming impact would have generated a layer of impact melt 3-15 km thick; such a layer could account for the entire thickness of LRM. This material would have been derived from a combination of lower crust and upper mantle.

Cratering↗

Analysis of Seismic Wave Amplification in Sedimentary Basins Using 3D Wavefield Simulations: Nenana Basin, Central Alaska

We investigate seismic wave amplification in Nenana basin, central Alaska, using 3D seismic wavefield simulations. We quantify frequency-dependent amplification by comparing synthetic seismograms among four different seismic velocity models: (a) a tomographic model, (b) a tomographic model with the uppermost 6.5 km replaced by a 1D basin profile, (c) a tomographic model with an embedded ellipsoidal basin, and (d) a tomographic model with an embedded realistic basin. For each model we perform wavefield simulations accurate up to 2 Hz for a set of 10 different earthquakes, which provide a range of frequencies and incident angles for waves interacting with the basin. Average amplification ratios are four on the horizontal components and seven on the vertical component. The dominant influence of the amplification is the 3D geometry of the basin, not the slow-velocity profile near the surface. Our synthetic amplification ratios are in general agreement with amplification estimates obtained from 14 stations that recorded the same set of earthquakes. Our approach offers a general strategy for documenting frequency-dependent basin amplification for a region with realistic basin structures and local earthquakes.

Geosciences↗

The Deep Structure of Lunar Basins: Clues to the Understanding of Basin Formation and Modification

Basin excavation has played a major role in shaping the surface and subsurface of the Moon. Though photogeologic observations provide estimates for the present volumes of lunar impact basins and their ejecta deposits, there is not sufficient information to describe completely either the geometry of the basins at the time of impact or their modification with time. Determination of the structure of the crust and upper mantle beneath large basins can provide important insight into the thermal and mechanical processes associated with basin formation and modification as well as the differences in these processes as functions of basin age and size. Using observed gravity and topography together with the seismically determined crustal thickness of the central nearside, a model for the structure of the crust and upper mantle of the nearside of the Moon is presented. With this model the deep structure of the largest lunar basins are compared. The implications for the processes of basin formation and modification at different stages in lunar history are explored.

Bratt, S. R.↗

Thickness of Proximal Ejecta from the Orientale Basin from Lunar Orbiter Laser Altimeter (LOLA) Data: Implications for Multi-Ring Basin Formation

Quantifying the ejecta distribution around large lunar basins is important to understanding the origin of basin rings, the volume of the transient cavity, the depth of sampling, and the nature of the basin formation processes. We have used newly obtained altimetry data of the Moon from the Lunar Orbiter Laser Altimeter (LOLA) instrument to estimate the thickness of ejecta in the region surrounding the Orientale impact basin, the youngest and best preserved large basin on the Moon. Our measurements yield ejecta thicknesses of approx.2900 m near the Cordillera Mountains, the topographic rim of Orientale, decaying to approx.1 km in thickness at a range of 215 km. These measurements imply a volume of ejecta in the region from the Cordillera ring to a radial range of one basin diameter of approx.2.9 x 10(exp 6)cu km and permit the derivation of an ejecta-thickness decay model, which can be compared with estimates for the volume of excavation and the size of the transient cavity. These data are consistent with the Outer Rook Mountains as the approximate location of the transient cavity s rim crest and suggest a volume of approx.4.8 x 10(exp 6)cu km for the total amount of basin ejecta exterior to this location.

Fassett, Caleb I.a↗

Integrated Basin-Scale Opportunity Assessment Initiative: Scoping Assessment for the Bighorn River Basin

The Basin-Scale Opportunity Assessment (BSOA) Initiative, led by the U.S. Department of Energy’s (DOE’s) Water Power Program, established an integrative, three-phase approach for assessing complementary hydropower-environmental opportunities at the scale of a river basin. Phase 1 of this approach is a scoping assessment process for a given river basin that is intended to provide initial identification, classification, screening, and integration of possible hydropower and environmental opportunities for DOE and basin stakeholders to consider carrying forward as appropriate. Phases 2 and 3 involve greater stakeholder engagement and technical analysis pertaining to potential opportunities identified during Phase 1. Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) developed a technical approach and methodology for BSOA Phase 1 assessments and performed assessments for the Bighorn, Connecticut, and Roanoke River basins. This report summarizes the Phase 1 assessment for the Bighorn River basin.

13 HYDRO ENERGY↗

The Integrated Basin-Scale Opportunity Assessment Initiative: Pilot Assessment for the Deschutes River Basin

In 2010, the U.S. Department of Energy’s (DOE’s) Wind and Water Power Technologies Office provided funding to Pacific Northwest National Laboratory, Oak Ridge National Laboratory (ORNL), and Argonne National Laboratory to develop an approach for assessing a river basin as an integrated system within the context of existing uses and environmental conditions to identify opportunities for sustainable hydropower development and environmental improvements. Called the Integrated Basin-Scale Opportunity Assessment Initiative (BSOA Initiative), the project is one of seven action items of the March 24, 2010 Memorandum of Understanding (MOU) for Sustainable Hydropower. Early efforts of the BSOA Initiative focused on forming a National Steering Committee, identifying potential basins for opportunity assessments, methodologies for stakeholder engagement, existing and needed analytical tools, barriers to the opportunity assessment process, and significant data gaps. One of the key outcomes was identifying a need for better collaborative decision-making tools that can be used by stakeholders. In response to this need, the Basin-Scale Project Team chose a scenario-based modeling approach for assessing hydropower, environmental, and other water-use opportunities. The approach involved the development of a daily hydrologic model for the Upper Deschutes River and Lower Crooked River subbasins to simulate alternative water management scenarios. Two example scenarios were constructed to demonstrate the use of the hydrologic model to explore three management goals in the Deschutes Basin: 1) increasing hydropower assets by adding new generation at existing dams or diversions and in existing irrigation canals or conduits, 2) increasing instream flows to benefit fish and aquatic ecosystems, and 3) maintaining existing water uses (primarily irrigation). Actions to achieve these goals were simulated by incrementally increasing minimum flow requirements during the storage season and reducing water demands during the irrigation season, while simulating hydropower generation at non-powered dams and in irrigation canals. As part of the effort to demonstrate scenario-based modeling, the project team also developed a web-based data-visualization interface for synthesizing modeling results. The interface allows users to view model results in raw form (daily flow) or in the form of value-based metrics that are based on specific information needs expressed by stakeholders (e.g., how often flow exceeds a conservation flow target at a certain location). In addition to the modeling efforts, 29 potential hydropower sites (14 non-powered dams, 15 canal/conduit sites) were evaluated for their technical and economic feasibility using ORNL’s Hydropower Energy and Economic Assessment tool. Results of the feasibility assessment indicated that eight of the sites (four non-powered dams, four canals/conduits) may be feasible and could add approximately 19 megawatts (MW) of hydroelectric capacity in the basin and generate over 78 gigawatt-hours (GWh) of energy per year. The approach presented here is intended to encourage consideration of methods that emphasize exploration of a range of potential management actions that may achieve a better balance among multiple, and often conflicting, management goals. It is important to consider the approach as an iterative and collaborative process focused on moving debates beyond agreement about an exact target that is acceptable to all parties to a discussion of how stakeholders can better understand how achieving their goals interacts with the achievement of goals by other stakeholder groups. By exploring the results of the model in this way, stakeholders are more likely to narrow the bounds of interest so that more in-depth analysis can be completed.

13 HYDRO ENERGY↗