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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 181 records · Page 10

Metagenomic clustering links specific metabolic functions to globally relevant ecosystems

ABSTRACT Metagenomic sequencing has advanced our understanding of biogeochemical processes by providing an unprecedented view into the microbial composition of different ecosystems. While the amount of metagenomic data has grown rapidly, simple-to-use methods to analyze and compare across studies have lagged behind. Thus, tools expressing the metabolic traits of a community are needed to broaden the utility of existing data. Gene abundance profiles are a relatively low-dimensional embedding of a metagenome’s functional potential and are, thus, tractable for comparison across many samples. Here, we compare the abundance of KEGG Ortholog Groups (KOs) from 6,539 metagenomes from the Joint Genome Institute’s Integrated Microbial Genomes and Metagenomes (JGI IMG/M) database. We find that samples cluster into terrestrial, aquatic, and anaerobic ecosystems with marker KOs reflecting adaptations to these environments. For instance, functional clusters were differentiated by the metabolism of antibiotics, photosynthesis, methanogenesis, and surprisingly GC content. Using this functional gene approach, we reveal the broad-scale patterns shaping microbial communities and demonstrate the utility of ortholog abundance profiles for representing a rapidly expanding body of metagenomic data. IMPORTANCE Metagenomics, or the sequencing of DNA from complex microbiomes, provides a view into the microbial composition of different environments. Metagenome databases were created to compile sequencing data across studies, but it remains challenging to compare and gain insight from these large data sets. Consequently, there is a need to develop accessible approaches to extract knowledge across metagenomes. The abundance of different orthologs (i.e., genes that perform a similar function across species) provides a simplified representation of a metagenome’s metabolic potential that can easily be compared with others. In this study, we cluster the ortholog abundance profiles of thousands of metagenomes from diverse environments and uncover the traits that distinguish them. This work provides a simple to use framework for functional comparison and advances our understanding of how the environment shapes microbial communities.

54 ENVIRONMENTAL SCIENCES↗

Converging towards atomic and nuclear pressures (Final Report)

his report details the development of transformational tools and techniques, allowing the accurate characterization of matter at the most extreme conditions yet studied in the high energy density (HED) domain. Before this work, most experiments quantitatively mapping the nature of matter in the HED realm were performed using planar geometry, which allows for the isolation and measurement of variables in a single thermodynamic state. Such measurements include equation of state variables, optical conductivity, heat transport and more. However, due to a variety of plasma processes, such experiments are limited to below ~10 TPa (100 Mbar) pressures. To achieve higher pressures, convergent experiments are needed. Historically, convergent experiments have not been used for benchmark data because they are integral measurements. That is each part of a convergent target undergoes a time dependent wide range of states, making it difficult to accurately isolate any particular quantity for a given thermodynamic state. This effort developed innovative convergent HED platforms and techniques enabling the exploration of matter from atomic to nuclear scale pressures. This effort also performed pioneering experiments that yielded the first rigorous benchmark data at these extreme conditions. This funding award began with the overarching goal to understand the behavior of matter at extreme (atomic-to-nuclear scale) pressures. The motivation for these goals lie in the fact that every time scientists explore matter beyond the threshold of an atomic unit, there is a fundamental shift in science. The atomic unit for energy, mass, charge, length, and time have each been explored, and each time such a threshold was crossed, a new sequence of discoveries was made resulting in significant awards such as the Nobel Prize. The only unexplored atomic unit is pressure, and this effort set the course for exploring matter at and beyond such pressures. That most of the recently discovered extrasolar planets and stars, as well as matter in the late implosion stages of inertial fusion targets, have deep internal pressures at and beyond atomic pressures amplifies the importance of this effort. Much of the initial work in developing techniques to create these atomic-to-nuclear pressures already existed within the HED community, predominantly at large scale laser facilities such as the National Ignition Facility (NIF) and the Omega60 laser the University of Rochester and although these experiments were routinely performed the ability to extract information about the underlying physical states and processes remained elusive due to the complexity of the experiments, extreme scales in both time and space, and the integrated nature of all the measurements. This work built a rigorous framework so such measurements can routinely be made. This was done in part through the introduction of Bayesian inference techniques into the field of HED science. These techniques allow for the self-consistent extraction of the relevant variables and their explicit and implicit correlations, so as to make use of integrated experimental data to constrain physical models and provide accurate uncertainty bounds for the data. The techniques developed here are fully transparent and proved immediately useful providing quantitative rigorous benchmarks for physical states and processes at some of the most extreme conditions yet explored on Earth. This funding is directly or partly responsible for 7 publications in major peer-reviewed scientific journals, a doctoral thesis, 3 invited talks at major conferences, and the training of a post-doc, 2 graduate students, and 1 undergraduate student. Beyond the effort supported by this award launched the introduction of Bayesian inference into the HED physics community and helped push the usage if modern data-science techniques within the physics community at large.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

FAIR Ecosystems for Science at Scale

High Performance Computing (HPC) centers provide resources to users who require greater scale to “get science done”. They deploy infrastructure with singular hardware architectures, cutting-edge software environments, and stricter security measures as compared with users’ own resources. As a result, users often create and configure digital artifacts in ways that are specialized for the unique infrastructure at a given HPC center. Each user of that center will face similar challenges as they develop specialized solutions to take full advantages of the center’s resources, potentially resulting in significant duplication of effort. Much duplicated effort could be avoided, however, if users of these centers found it easier to discover others’ solutions and artifacts as well as share their own. The FAIR principles address this problem by presenting guidelines focused around metadata practices to be implemented by vaguely defined “communities”; in practice, these tend to gather by domain (e.g. bioinformatics, geosciences, agriculture). Domain-based communities can unfortunately end up functioning as silos that tend both to inhibit sharing of solutions and best practices as well as to encourage fragile and unsustainable improvised solutions in the absence of best-practice guidance. We propose that these communities pursuing “science at scale” be nurtured both individually and collectively by HPC centers so that users can take advantage of shared challenges across disciplines and potentially across HPC centers. We describe an architecture based on the EOSC-Life FAIR Workflows Collaboratory, specialized for use with and inside HPC centers such as the Oak Ridge Leadership Computing Facility (OLCF), and we speculate on user incentives to encourage adoption. We note that a focus on FAIR workflow components rather than FAIR workflows is more likely to benefit the users of HPC centers.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗

Pollution inequality 50 years after the Clean Air Act: the need for hyperlocal data and action

Fifty years ago the Clean Air Act amendments of 1970 were the first major US legislation that authorized regulation of air pollutants, creating National Ambient Air Quality Standards (NAAQSs) to protect public health and the environment. While US air quality has improved, with average PM 2.5 concentrations in 2016 a third of 1981 levels, air pollution remains a major health risk in the US and globally. Moreover, air pollution impacts are still uneven, with the most polluted US communities of 50 years ago still so today. Air pollution “hot spots” result in disproportionate exposure at neighborhood scales within cities, particularly in disadvantaged communities, but an in-depth understanding at these scales is lacking. This policy perspective discusses how trends in sensor technology, spatial data collection, analytics and retrieval are converging to enable the production of hyperlocal air pollution data, and that this needs to be done in a manner that enables marginalized communities to shape decision making.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Long-term drought promotes invasive species by reducing wildfire severity

Anthropogenic climate change has increased the frequency of drought, wildfire, and invasions of non-native species. Although high-severity fires linked to drought can inhibit recovery of native vegetation in forested ecosystems, it remains unclear how drought impacts the recovery of other plant communities following wildfire. We leveraged an existing rainfall manipulation experiment to test the hypothesis that reduced precipitation, fuel load, and fire severity convert plant community composition from native shrubs to invasive grasses in a Southern California coastal sage scrub system. We measured community composition before and after the 2020 Silverado wildfire in plots with three rainfall treatments. Drought reduced fuel load and vegetation cover, which reduced fire severity. Native shrubs had greater prefire cover in added water plots compared to reduced water plots. Native cover was lower and invasive cover was higher in postfire reduced water plots compared to postfire added and ambient water plots. Our results demonstrate the importance of fuel load on fire severity and plant community composition on an ecosystem scale. Management should focus on reducing fire frequency and removing invasive species to maintain the resilience of coastal sage scrub communities facing drought. In these communities, controlled burns are not recommended as they promote invasive plants.

54 ENVIRONMENTAL SCIENCES↗

Integrating phytoplankton pigment and DNA meta-barcoding observations to determine phytoplankton composition in the coastal ocean

Quantifying phytoplankton composition is critical to predicting marine ecosystem structure and function. DNA meta-barcoding and high-performance liquid chromatography (HPLC) pigment analysis are two widely used methods for assessing phytoplankton composition; however, comparing their performance has been done only rarely. Here, we integrate DNA meta-barcoding and HPLC pigment observations to determine eukaryotic phytoplankton composition in the Santa Barbara Channel, California. We find that both methods identify the same four dominant eukaryotic phytoplankton taxa (diatoms, dinoflagellates, chlorophytes, and prymnesiophytes), but inter- and intra-lineage variability in biomarker pigmentation (associated with both a lack of taxonomic specificity of biomarker pigments and intrinsic differences in accessory pigmentation) drives substantial disagreement between the methods. Covariation network analysis circumvents this disagreement and reveals that diverse assemblages of phytoplankton and other protists covary with distinct suites of biomarker pigments. Our results highlight the strengths and weaknesses of each method in characterizing phytoplankton composition and reveal novel insights into phytoplankton physiology that could only be gained by integrating the two methods. Finally, we suggest a path to monitor eukaryotic plankton communities on unprecedented spatiotemporal scales based on the covariation of unique phytoplankton and protistan assemblages with remotely sensible phytoplankton pigment concentrations.

59 BASIC BIOLOGICAL SCIENCES↗

Dual frequency comb spectroscopy of solid fuel pyrolysis and combustion: Quantifying the influence of moisture content in Douglas fir

As the fire research community develops multi-scale models to predict the spread of wildland fires, there is a need for well-controlled, small-scale experiments which provide benchmark data and fundamental understanding of the effects of key parameters on the combustion of wildland fuels. Here, we implement a unique suite of non-intrusive, quantitative diagnostics that simultaneously measure mass loss, surface temperature, in situ gas temperature and water vapor concentration, including the first implementation of dual frequency comb spectroscopy for the study of solid fuels. As a demonstration, we examine the effect of fuel moisture content on the burning of Douglas fir wood samples that are ignited under constant radiative heat flux from a cone calorimeter to provide benchmark data for multi-scale models. Peak flame temperatures 3 mm above the sample surface measured with the dual frequency comb laser spectrometer are in excess of 1200 K. The flame temperature decreases by over 150 K as fuel moisture content increases from 0.7% to 40%. This work demonstrates a platform for simultaneous, quantitative measurements of well-controlled small-scale experiments which provide benchmark data for the development of advanced modeling and simulations capable of capturing the complex physics present in wildland fire systems.

54 ENVIRONMENTAL SCIENCES↗

ESAC (EQ-SANS Assisting Chatbot): Application of large language models and retrieval-augmented generation for enhanced user experience at EQ-SANS

Neutron scattering experiments have played vital roles in exploring materials properties in the past decades. While user interfaces have been improved over time, neutron scattering experiments still require specific knowledge or training by an expert due to the complexity of such advanced instrumentation and the limited number of experiments each person may perform each year. This paper introduces an innovative chatbot application that leverages Large Language Models(LLM) and Retrieval-Augmented Generation (RAG) technologies to significantly enhance the user experience at the EQ-SANS, a small-angle neutron scattering instrument at the Spallation Neutron Source of Oak Ridge National Laboratory. Through a user-centric design approach, the EQ-SANS Assisting Chatbot (ESAC) serves as an interactive reference for users, thereby facilitating the use of the instrument by visiting scientists. By bridging the gap between the users of EQ-SANS and the control systems required to perform their experiments, the ESAC sets a new standard for interactive learning and support for the scientific community using large-scale scientific facilities.

97 MATHEMATICS AND COMPUTING↗

Regional-Scale Modeling Parameterizations for Secondary Organic Aerosol Formation from Isoprene Epoxydiols: Experimentally Based Evaluation and Optimization

Isoprene is an abundant volatile organic compound emitted from broadleaf forests. Under low nitric oxide concentrations, isoprene is photochemically oxidized to form gas-phase isoprene epoxydiols (IEPOX). In the presence of acidified sulfate aerosols, IEPOX enhances the secondary organic aerosol (SOA) formation. Predictions of IEPOX-SOA in regional-scale models, e.g., the Community Multiscale Air Quality Model (CMAQ), are uncertain due to homogeneous aerosol assumptions, underpredictions of water uptake (hygroscopicity), and aerosol surface area. Here, we used experimental measurements of IEPOX-SOA tracers, 2-methyltetrols (2-MT) and 2-methyltetrol sulfates (2-MTS), formed at initial IEPOX-to-inorganic sulfate ratios ranging from 1–10.5, at ∼50% relative humidity to constrain key IEPOX-SOA parameters: phase separation, organic shell diffusivity (D org ), acidity, hygroscopic growth, mass accommodation, and kinetics. The base CMAQ parametrization overpredicted experimental IEPOX-SOA with an average normalized mean bias (NMB average ) of 1.63. CMAQ with phase separation underpredicted IEPOX-SOA (NMB average = −0.71). Using the phase-separated model, CMAQ model performance was optimized (NMB average = 0.077) with an increased D org = 2 × 10 –16 m 2 s –1 and increased rate constants (k 2-MT = 1 × 10 –3 M 2 s –1 , k 2-MTS = 8.83 × 10 –3 M 2 s –1 ). The optimized model explicitly accounted for hygroscopic growth by utilizing experimentally derived growth rates, improving aerosol surface area predictions. Our model highlights the importance of the aerosol mixing state (homogeneous versus phase-separated), aerosol size dynamics, and hygroscopic growth in modeling heterogeneous reactive uptake of IEPOX.

aerosols↗

The biogeographic differentiation of algal microbiomes in the upper ocean from pole to pole

Eukaryotic phytoplankton are responsible for at least 20% of annual global carbon fixation. Their diversity and activity are shaped by interactions with prokaryotes as part of complex microbiomes. Although differences in their local species diversity have been estimated, we still have a limited understanding of environmental conditions responsible for compositional differences between local species communities on a large scale from pole to pole. Here, we show, based on pole-to-pole phytoplankton metatranscriptomes and microbial rDNA sequencing, that environmental differences between polar and non-polar upper oceans most strongly impact the large-scale spatial pattern of biodiversity and gene activity in algal microbiomes. The geographic differentiation of co-occurring microbes in algal microbiomes can be well explained by the latitudinal temperature gradient and associated break points in their beta diversity, with an average breakpoint at 14 °C ± 4.3, separating cold and warm upper oceans. As global warming impacts upper ocean temperatures, we project that break points of beta diversity move markedly pole-wards. Hence, abrupt regime shifts in algal microbiomes could be caused by anthropogenic climate change.

59 BASIC BIOLOGICAL SCIENCES↗

Coupled Heat Power Operation of Smart Buildings via Modular Pumped Hydro Storage

In the United States, building sector is responsible for around 40% of total energy consumption and contributes about 40% of carbon emissions since 2012. Within the past several years, various optimization models and control strategies have been studied to improve buildings’ energy efficiency and reduce operational expenses under the constraints of satisfying occupants’ comfort requirements. However, the majority of these studies consider building electricity demand and thermal load being satisfied by unidirectional electricity flow from the power grid or on-site renewable energy generation to electrical and thermal home appliances. Opportunities for leveraging low-grade heat for electricity have largely been overlooked due to impracticality at small scale. In 2016, a modular pumped hydro storage technology was invented in Oak Ridge National Laboratory, named Ground Level Integrated Diverse Energy Storage (GLIDES). In GLIDES, employing high-efficiency hydraulic machinery instead of gas compressor/turbine, liquid is pumped to compress gas inside high-pressure vessel creating head on ground level. This unique design eliminates the geographical limitation associated with the existing state-of-the-art energy storage technologies. It is easy to be scaled for building level, community level, and grid level applications. By using this novel hydro-pneumatic storage technology, opportunities for leveraging low-grade heat in building can be economical. In this research, the potential of utilizing low-grade thermal energy to augment electricity generation of GLIDES is investigated. Since GLIDES relies on gas expansion in the discharge process and the gas temperature drops during this non-isothermal process, available thermal energy, e.g., from thermal storage, combined cooling, heat and power system (CCHP), can be utilized by GLIDES to counter the cooling effect of the expansion process and elevate the gas temperature and pressure and boost the roundtrip efficiency. Here, several groups of comparison experiments have been conducted, and the experimental results show that a maximum 12.9% cost saving could be achieved with unlimited heat source for GLIDES, and a moderate 3.8% cost improvement can be expected when operated coordinately with CCHP and thermal energy storage in a smart building.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DVRFS Microbiome 2021 Manuscript Code

These scripts document the code used to analyze the Death Valley Regional Flow System (DVRFS) microbial community for a manuscript titled "Subsurface Planktonic Microbial Communities Reflect Regional-Scale Groundwater Hydraulic Connectivity".

Merino, NancyS.↗

Multiscale Ecosystem for solving Maxwell-Schrodinger equations of open quantum systems (OpenMS)

Light-matter interactions play an important role in many branches of physics, chemistry, energy, and materials science. In the strong coupling regime, light-matter interactions are able to tune the materials properties via the formation of new quasiparticles, such as plasmons and polaritons. However, theoretical and numerical modeling of the light-matter interaction-mediated processes remain a big challenge because light-matter interactions are fundamentally multiscale and multiphysics problems involving multiple interactions between electrons, nuclei, and photons at different time/length scales. In the current community, light-matter interactions were treated at different levels of theoretical complexity in quantum chemistry and quantum optics. In quantum optics or quantum photonics, the matter is usually simplified as a few-level system, and the light is treated quantum-mechanically. On the other hand, quantum chemistry explores first-principles methods, including both single-particle and many-body-based techniques, to describe the electronic properties of matter in detail. However, light is usually prescribed as a classical electromagnetic field, and the light-matter interaction is taken into account as an external potential via classical approximations. This software is designed to fill current modeling shortcomings by delivering a first-ever scalable multiscale platform for simulating light-matter interactions in realistic electromagnetic environments. The software solves Maxwell and Schrodinger equations self-consistent on the heterogeneous platforms. It implements HF/DFT, TDDFT, and coupled-cluster counterparts for light-matter interactions and adopts modular programming to offload massively parallel algorithms on a large number of CPU/GPUs.

Zhang, Yu↗

Evaluation of Mesoscale Convective Systems in Climate Simulations: Methodological Development and Results from MPAS-CAM over the U.S.

In this study, a process-oriented approach is developed to evaluate warm-season mesoscale convective system (MCS) precipitation and their favorable large-scale meteorological patterns (FLSMPs) over the U.S. This approach features a novel observation-driven MCS-tracking algorithm using infrared brightness temperature and precipitation feature at 12, 25 and 50 km resolution and metrics to evaluate the model large-scale environment favorable for MCS initiation. The tracking algorithm successfully reproduces the observed MCS statistics from a reference 4-km radar MCS database. To demonstrate the utility of the new methodologies in evaluating MCS in climate simulations with mesoscale resolution, the process-oriented approach is applied to two climate simulations produced by the Variable-Resolution Model for Prediction Across Scales coupled to the Community Atmosphere Model physics, with refined horizontal grid spacing at 50 km and 25 km over North America. With the tracking algorithm applied to simulations and observations at equivalent resolutions, the simulated number of MCS and associated precipitation amount, frequency and intensity are found to be consistently underestimated in the Central U.S., particularly from May to August. The simulated MCS precipitation shows little diurnal variation and lasts too long, while MCS precipitation area is too large and intensity is too weak. The model is able to simulate four types of observed FLSMP associated with frontal systems and low-level jets (LLJ) in spring, but the frequencies are underestimated because of low-level dry bias and weaker LLJ. Precipitation simulated under different FLSMPs peak during daytime, in contrast to the observed nocturnal peak. Implications of these findings for future model development and diagnostics are discussed.

54 ENVIRONMENTAL SCIENCES↗

RivGraph: Automatic extraction and analysis of river and delta channel network topology

River networks sustain life and landscapes by carrying and distributing water, sediment, and nutrients throughout ecosystems and communities. At the largest scale, river networks drain continents through tree-like tributary networks. At typically smaller scales, river deltas and braided rivers form loopy, complex distributary river networks via avulsions and bifurcations.In order to model flows through these networks or analyze network structure, the topology, or connectivity, of the network must be resolved. Additionally, morphologic properties of each river channel as well as the direction of flow through the channel inform how fluxes travel through the network’s channels. Riv Graphis a Python package that automates the extraction and characterization of river channel networks from a user-provided binary image, or mask, of a channel network (Fig. 1). Masks may be derived from (typically remotely-sensed) imagery, simulations, or even hand-drawn. RivGraph will create explicit representations of the channel network by resolving river centerlines as links, and junctions as nodes. Flow directions are solved for each link of the network without using auxiliary data, e.g., a digital elevation model (DEM). Morphologic properties are computed as well, including link lengths, widths, sinuosities, branching angles,and braiding indices. If provided,RivGraph will preserve georeferencing information of the mask and will export results as ESRI shapefiles, GeoJSONs, and GeoTIFFs for easy import into GIS software.RivGraph can also return extracted networks as networkx objects for convenient interfacing with the full-featured networkx package (Hagberg et al., 2008). Finally, RivGraph offers a suite of topologic metrics that were specifically designed for river channel network analysis (Tejedor et al., 2015b).

54 ENVIRONMENTAL SCIENCES↗

Preliminary Assessment of Potential for Wind Energy Technology on the Turtle Mountain Band of Chippewa Reservation

Wind energy can provide renewable and sustainable electricity to Native American reservations, including rural homes, and power schools and businesses on reservations. It can also provide tribes with a source of income and economic development. The purpose of this paper is to determine the potential for deploying community and utility-scale wind renewable technologies on the Turtle Mountain Band of Chippewa tribal lands. Ideal areas for wind technology development were investigated based on annual wind resources, terrain, land usage, and other factors such as culturally sensitive sites. The result is a preliminary assessment of wind energy potential on Turtle Mountain lands, which can be used to justify further investigation and investment into determining the feasibility of future wind technology projects.

17 WIND ENERGY↗

Smart technologies enable homes to be efficient and interactive with the grid

Oak Ridge National Laboratory researchers compare two different approaches to test how advanced, energy-efficient building technologies such as smart thermostats, heat pump water heaters, and advanced heat pump HVAC (heating, ventilation and air conditioning) can be optimized within a home and connected at a neighborhood-scale load to a community microgrid in the Alabama Power Smart Neighborhood located in Hoover. Working with Southern Company and Alabama Power, ORNL researchers are pioneering that future where smart homes and smart neighborhoods can benefit both homeowners and utilities, by reducing energy consumption by 44% and peak demand by 34%.This project is one of two neighborhoods in the U.S Department of Energy’s (DOE’s) Connected Neighborhood project, supported by Building Technologies Office , where ORNL researchers leverages DOE investment in micro-grids and responsive, flexible building loads research to improve grid reliability – a goal of DOE’s Grid-interactive Efficient Buildings (GEB) Initiative. Researchers control the neighborhood and microgrid to enable utilities achieve their desired load and cost profiles while ensuring the comfort of homeowners in the Smart Neighborhood. This transactive control approach maximizes the utilization of technical resources of the microgrid and controllable loads, while reducing costs for both the homeowners and Alabama Power. These tests partially seek to determine a more precise range of tolerance with respect to occupant comfort as researchers work to facilitate customer acceptance and perception of new building technologies that enable energy savings.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Preliminary Assessment of Potential for Wind Energy Technology on the Turtle Mountain Band of Chippewa Reservation

Wind energy can provide renewable, sustainable electricity to rural Native homes and power schools and businesses. It can even provide tribes with a source of income and economic development. The purpose of this research is to determine the potential for deploying community and utility-scale wind renewable technologies on Turtle Mountain Band of Chippewa tribal lands. Ideal areas for wind technology development were investigated, based on wind resources, terrain, land usage, and other factors. This was done using tools like the National Renewable Energy Laboratory Wind Prospector, in addition to consulting tribal members and experts in the field. The result was a preliminary assessment of wind energy potential on Turtle Mountain lands, which can be used to justify further investigation and investment into determining the feasibility of future wind technology projects.

17 WIND ENERGY↗