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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 235 records · Page 13

In situ electrochemical scanning/transmission electron microscopy of electrode–electrolyte interfaces

Insights into the dynamics of electrochemical processes are critically needed to improve our fundamental understanding of electron, charge, and mass transfer mechanisms and reaction kinetics that influence a broad range of applications, from the functionality of electrical energy-storage and conversion devices (e.g., batteries, fuel cells, and supercapacitors), to materials degradation issues (e.g., corrosion and oxidation), and materials synthesis (e.g., electrodeposition). To unravel these processes, in situ electrochemical scanning/transmission electron microscopy (ec-S/TEM) was developed to permit detailed site-specific characterization of evolving electrochemical processes that occur at electrode–electrolyte interfaces in their native electrolyte environment, in real time and at high-spatial resolution. This approach utilizes “closed-form” microfabricated electrochemical cells that couple the capability for quantitative electrochemical measurements with high spatial and temporal resolution imaging, spectroscopy, and diffraction. Here, we review the state-of-the-art instrumentation for in situ ec-S/TEM and how this approach has resulted in new observations of electrochemical processes.

25 ENERGY STORAGE↗

Representing DC-Coupled PV+Battery Hybrids in a Capacity Expansion Model

Recent technology cost and performance improvements and the federal investment tax credit (ITC) have driven growing interest in coupling solar photovoltaic (PV) and battery systems. Combining these technologies into co-located or hybridized PV+battery systems has the potential to lower costs and increase energy output relative to multiple independent systems. In this work, we provide an overview of PV+battery systems and demonstrate methods for incorporating them into NREL’s Regional Energy Deployment System (ReEDS) capacity expansion model. Although the methods are applied to a specific model, we anticipate that the approaches used here can be useful for informing PV+battery method development for other capacity expansion models. The implemented method relies heavily on the native representations of PV and battery technologies; therefore, the focus of this work is on capturing and parameterizing the interactions between them for a configuration in which the PV and battery technologies share a single bi-directional inverter. This work also demonstrates the impacts of including PV+battery systems in the ReEDS optimization for the conterminous United States through 2050. In particular, we perform parametric sensitivities for input assumptions that are uncertain and expected to influence PV+battery deployment levels, including (a) the cost of PV+battery systems relative to independent PV and battery systems, (b) the battery component’s qualification for the ITC, and (c) future cost trajectories for PV and battery systems. We find that PV+battery deployment could occur throughout the conterminous United States if there are cost savings associated with DC coupling PV and battery technologies. If even modest (5%) cost savings can be achieved (through a shared inverter and balance-of-system costs), then approximately one-third of utility-scale PV deployment through 2050 adopts the DC-coupled hybrid configuration, resulting in total PV+battery deployment that exceeds the magnitude of PV+battery projects in U.S. interconnection queues in 2020. If greater cost savings can be achieved through DC coupling (e.g., due to a growing amount of shared balance-of-system costs, reduced financial risk, or modularity) or more rapid cost and performance improvements are realized for PV and battery technologies, then total PV+battery deployment and the share of PV and battery deployment that adopts the hybrid configuration grows (to >50%). In all cases, growing PV+battery deployment primarily displaces independent PV and battery technologies, indicating the strong competition between the hybrid and independent configurations comprising technologies with similar performance characteristics.

14 SOLAR ENERGY↗

Oil in Alaska North Slope Gas Hydrate Reservoir: Micro-CT and Flow Simulation Insights into Permeability

Gas hydrate-bearing sands on the Alaska North Slope (ANS) host minor volumes of crude oil whose impact on formation permeability has never been quantified relative to a gas hydrate reservoir system. Here, we combine in situ pressure-core microcomputed-tomography (μ-CT), thermogravimetric analysis (TGA), gas-chromatography–mass-spectrometry (GC–MS), scanning-electron microscopy coupled with energy-dispersive spectroscopy (SEM-EDS), and Stokes-flow simulation to (i) quantify oil saturation, (ii) infer its source, and (iii) evaluate its influence on permeability after gas-hydrate dissociation. μ-CT and SEM-EDS imaging identify the host sediment as silty, with some grain-coating clay present. Eight representative 3003-voxel subvolumes extracted from a preserved pressure core (Core 15P-3c, from the B1 sand (unit B), HYDRATE 02 Geo Data Well (GDW), 886.96–887.29 m measured depth, MD) exhibit porosities of 0.34–0.37 and an average oil saturation of 0.09 ± 0.03, in comparison to an independent TGA-based estimate of 0.16. GC-MS fingerprints obtained from an adjacent depressurized core (Core 17P-1, 891.37–891.44 m MD), together with oil pore habit revealed by μ-CT, suggest that the oil is partly native but also includes contributions from mineral oil-based drilling fluid contamination. Further analysis of oil–porewater interactions and flushing tests confirms that native oil saturation in the analyzed samples ranges from 0.04 to 0.08 with an average of approximately 0.06, and the oil is highly immobile. Flow simulations demonstrate that the native oil saturation of ≈0.06 reduces permeability by approximately 50% due to both pore blockage and increased flow-path tortuosity. These findings reveal the potential presence of native oil within the ANS gas hydrate reservoir and suggest that future simulation models may need to account for its impact on permeability to improve long-term performance predictions of gas and water production.

02 PETROLEUM↗

Plasma modification through boron particulate injection in the full tungsten environment of WEST

Recent experiments have confirmed the compatibility of extended boron particulate injections with high performance plasma discharges in the full tungsten (W) environment of WEST. Utilizing an impurity powder dropper (IPD) equipped with boron (B) powders a series of extended experimental programs providing controlled injections have quantified plasma response to varying levels of injection rate and total injection quantity. Calibration of injection quantities confirmed through post-situ testing of the IPD and cross-correlated with both high-speed camera illumination and spectroscopic measurement have allowed for the first time a fine scale determination of the effects of powder introduction on plasma performance. Plasma enhancement, consistent with turbulence reduction through profile modification, has been observed with sustained increases in the stored energy (WMHD), by 18%, electron temperature (T e ) by 35%, and neutron rate (N n ) by up to 200%, all of which scale positively with increasing powder injection rates. These injections have also resulted in both prompt and extended reductions in native impurity content, decreases in post injection radiated power, and strong decreases in divertor deuterium signatures signifying a reduction in recycling suggesting enhanced boron layer formation which provides a reduction of source terms and leads to enhanced gettering of main ion and impurity sources.

Lunsford, R. [Princeton Plasma Physics Laboratory ↗

Salt Stress Induces Paramylon Accumulation and Fine-Tuning of the Macro-Organization of Thylakoid Membranes in Euglena gracilis Cells

The effects of salt stress condition on the growth, morphology, photosynthetic performance, and paramylon content were examined in the mixotrophic, unicellular, flagellate Euglena gracilis. We found that salt stress negatively influenced cell growth, accompanied by a decrease in chlorophyll (Chl) content. Circular dichroism (CD) spectroscopy revealed the changes in the macro-organization of pigment-protein complexes due to salt treatment, while the small-angle neutron scattering (SANS) investigations suggested a reduction in the thylakoid stacking, an effect confirmed by the transmission electron microscopy (TEM). At the same time, the analysis of the thylakoid membrane complexes using native-polyacrylamide gel electrophoresis (PAGE) revealed no significant change in the composition of supercomplexes of the photosynthetic apparatus. Salt stress did not substantially affect the photosynthetic activity, as reflected by the fact that Chl fluorescence yield, electron transport rate (ETR), and energy transfer between the photosystems did not change considerably in the salt-grown cells. We have observed notable increases in the carotenoid-to-Chl ratio and the accumulation of paramylon in the salt-treated cells. We propose that the accumulation of storage polysaccharides and changes in the pigment composition and thylakoid membrane organization help the adaptation of E. gracilis cells to salt stress and contribute to the maintenance of cellular processes under stress conditions.

59 BASIC BIOLOGICAL SCIENCES↗

Small angle neutron scattering and lipidomic analysis of a native, trimeric PSI-SMALP from a thermophilic cyanobacteria

The use of styrene-maleic acid copolymers (SMAs) to produce membrane protein-containing nanodiscs without the initial detergent isolation has gained significant interest over the last decade. We have previously shown that a Photosystem I SMALP from the thermophilic cyanobacterium, Thermosynechococcus elongatus (PSI-SMALP), has much more rapid energy transfer and charge separation in vitro than detergent isolated PSI complexes. In this study, we have utilized small-angle neutron scattering (SANS) to better understand the geometry of these SMALPs. These techniques allow us to investigate the size and shape of these particles in their fully solvated state. Further, the particle's proteolipid core and detergent shell or copolymer belt can be interrogated separately using contrast variation, a capability unique to SANS. Here we report the dimensions of the Thermosynechococcus elongatus PSI-SMALP containing a PSI trimer. At ~1.5 MDa, PSI-SMALP is the largest SMALP to be isolated; our lipidomic analysis indicates it contains ~1300 lipids/per trimeric particle, >40-fold more than the PSI-DDM particle and > 100 fold more than identified in the 1JB0 crystal structure. Interestingly, the lipid composition to the PSI trimer in the PSI-SMALP differs significantly from bulk thylakoid composition, being enriched ~50 % in the anionic sulfolipid, SQDG. Finally, utilizing the contrast match point for the SMA 1440 copolymer, we also can observe the ~1 nm SMA copolymer belt surrounding this SMALP for the first time, consistent with most models of SMA organization.

59 BASIC BIOLOGICAL SCIENCES↗

Protein sequence design with a learned potential

The task of protein sequence design is central to nearly all rational protein engineering problems, and enormous effort has gone into the development of energy functions to guide design. Here, we investigate the capability of a deep neural network model to automate design of sequences onto protein backbones, having learned directly from crystal structure data and without any human-specified priors. The model generalizes to native topologies not seen during training, producing experimentally stable designs. We evaluate the generalizability of our method to a de novo TIM-barrel scaffold. The model produces novel sequences, and high-resolution crystal structures of two designs show excellent agreement with in silico models. Our findings demonstrate the tractability of an entirely learned method for protein sequence design.

59 BASIC BIOLOGICAL SCIENCES↗

Community-Scale Solar Deployment in the Northwest Arctic

NANA Regional Corporation (NRC, or NANA) was formed as an Alaska Native Corporation (ANC) pursuant to the Alaska Native Claims Settlement Act of 1971. Our lands cover 39,000 square miles of the Northwest Arctic region of Alaska. We partner closely with the Northwest Arctic Borough (NAB) and our 11 remote communities on numerous projects and activities, especially around clean energy initiatives that improve quality of life and help to reduce extremely high energy costs experienced by the communities in our region. Collectively, the regional partnership has developed numerous successful solar, wind, biomass, and energy storage, distribution upgrade, and efficiency projects. To further progress, we created the Northwest Arctic Energy Steering Committee to share and replicate these benefits across the region. NANA’s mission is to provide economic opportunities for our more than 13,500 Iñupiat shareholders and to protect and enhance NANA lands.

14 SOLAR ENERGY↗

Community-Scale AHA Go Solar Initiative and Net Zero Initiative

The Saint Regis Mohawk Tribe is a sovereign, federally acknowledged Indian Tribe. The Tribal Council created the Akwesasne Housing Authority (AHA) by ordinance in July 1984 and has designated the AHA as its agency for purposes of administering the Tribe’s Indian Housing Block Grant under the Native American Housing and Self-Determination Act of 1996. The Go Solar project will install approximately 615 kilowatts (kW) of solar photovoltaic (PV) facilities to serve housing related buildings on the Tribe’s reservation and use net metering programs to reduce the energy costs for AHA and Tribal members by up to $\$$4,417,501 over the life of the project. AHA will initiate four (4) net zero buildings: two (2) new net zero low-income housing buildings located at Sunrise Acres III, which include the Veterans Supportive Housing Building and the Seniors Supportive Housing building, and one (1) older, existing net zero building used by the Akwesasne Boys & Girls Club (ABGC Building), and (1) Tribal Administration Building.

14 SOLAR ENERGY↗

Subsurface Characterization and Machine Learning Predictions at Brady Hot Springs Results

Geothermal power plants typically show decreasing heat and power production rates over time. Mitigation strategies include optimizing the management of existing wells - increasing or decreasing the fluid flow rates across the wells - and drilling new wells at appropriate locations. The latter is expensive, time-consuming, and subject to many engineering constraints, but the former is a viable mechanism for periodic adjustment of the available fluid allocations. Data and supporting literature from a study describing a new approach combining reservoir modeling and machine learning to produce models that enable strategies for the mitigation of decreased heat and power production rates over time for geothermal power plants. The computational approach used enables translation of sets of potential flow rates for the active wells into reservoir-wide estimates of produced energy and discovery of optimal flow allocations among the studied sets. In our computational experiments, we utilize collections of simulations for a specific reservoir (which capture subsurface characterization and realize history matching) along with machine learning models that predict temperature and pressure timeseries for production wells. We evaluate this approach using an "open-source" reservoir we have constructed that captures many of the characteristics of Brady Hot Springs, a commercially operational geothermal field in Nevada, USA. Selected results from a reservoir model of Brady Hot Springs itself are presented to show successful application to an existing system. In both cases, energy predictions prove to be highly accurate: all observed prediction errors do not exceed 3.68% for temperatures and 4.75% for pressures. In a cumulative energy estimation, we observe prediction errors that are less than 4.04%. A typical reservoir simulation for Brady Hot Springs completes in approximately 4 hours, whereas our machine learning models yield accurate 20-year predictions for temperatures, pressures, and produced energy in 0.9 seconds. This paper aims to demonstrate how the models and techniques from our study can be applied to achieve rapid exploration of controlled parameters and optimization of other geothermal reservoirs. Includes a synthetic, yet realistic, model of a geothermal reservoir, referred to as open-source reservoir (OSR). OSR is a 10-well (4 injection wells and 6 production wells) system that resembles Brady Hot Springs (a commercially operational geothermal field in Nevada, USA) at a high level but has a number of sufficiently modified characteristics (which renders any possible similarity between specific characteristics like temperatures and pressures as purely random). We study OSR through CMG simulations with a wide range of flow allocation scenarios. Includes a dataset with 101 simulated scenarios that cover the period of time between 2020 and 2040 and a link to the published paper about this project, where we focus on the Machine Learning work for predicting OSR's energy production based on the simulation data, as well as a link to the GitHub repository where we have published the code we have developed (please refer to the repository's readme file to see instructions on how to run the code). Additional links are included to associated work led by the USGS to identify geologic factors associated with well productivity in geothermal fields. Below are the high-level steps for applying the same modeling + ML process to other geothermal reservoirs: 1. Develop a geologic model of the geothermal field. The location of faults, upflow zones, aquifers, etc. need to be accounted for as accurately as possible 2. The geologic model needs to be converted to a reservoir model that can be used in a reservoir simulator, such as, for instance, CMG STARS, TETRAD, or FALCON 3. Using native state modeling, the initial temperature and pressure distributions are evaluated, and they become the initial conditions for dynamic reservoir simulations 4....

15 GEOTHERMAL ENERGY↗

Molecular mechanism of secreted amyloid-β precursor protein in binding and modulating GABABR1a

A recent phenomenal study discovered that the extension domain of secreted amyloid-β precursor protein (sAPP) can bind to the intrinsically disordered sushi 1 domain of the γ-aminobutyric acid type B receptor subunit 1a (GABA B R1a) and modulate its synaptic transmission. The work provided an important structural foundation for the modulation of GABA B R1a; however, the detailed molecular interaction mechanism, crucial for future drug design, remains elusive. Here, we further investigated the dynamical interactions between sAPP peptides and the natively unstructured sushi 1 domain using all-atom molecular dynamics simulations, for both the 17-residue sAPP peptide (APP 17-mer) and its minimally active 9 residue segment (APP 9-mer). We then explored mutations of the APP 9-mer with rigorous free energy perturbation (FEP) calculations. Our in silico mutagenesis studies revealed key residues (D4, W6, and W7) responsible for the binding with the sushi 1 domain. More importantly, one double mutation based on different vertebrate APP sequences from evolution exhibited a stronger binding (ΔΔG = -1.91 ± 0.66 kcal mol -1 ), indicating a potentially enhanced GABA B R1a modulator. These large-scale simulations may provide new insights into the binding mechanism between sAPP and the sushi 1 domain, which could open new avenues in the development of future GABA B R1a-specific therapeutics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulating the Phonon Collection Efficiency in KIPMDs

Kinetic inductance phonon-mediated (KIPM) detectors use microwave kinetic inductance detectors (MKIDs) to read out phonon signals in the substrate. They are a promising class of detectors to be used in light dark matter (DM) searches due to their potential eV-scale sensitivity and native frequency-domain multiplexability. In order to improve upon the design of these detectors, simulations are needed to understand the effects of detector design on measurable physical parameters including the phonon collection efficiency, $\eta_{ph}$, which is defined as the ratio of phonon energy detected by the sensitive target element to the incident energy deposited in the substrate. This work simulates the phonon collection efficiency for a KIPMD currently operated at the Northwestern EXperimental Underground Site (NEXUS).

Dang, Stella Q.↗

Simulating the Phonon Collection Efficiency in Kinetic Inductance Phonon-Mediated Detectors

Kinetic inductance phonon-mediated (KIPM) detectors use microwave kinetic inductance detectors (MKIDs) to read out phonon signals in the substrate. They are a promising class of detectors to be used in light dark matter (DM) searches due to their potential eV-scale sensitivity and native frequency-domain multiplexability. In order to improve upon the design of these detectors, simulations are needed to understand the effects of detector design on measurable physical parameters including the phonon collection efficiency, $\eta_{ph}$, which is defined as the ratio of phonon energy detected by the sensitive target element to the incident energy deposited in the substrate. This work simulates the phonon collection efficiency for two existing detector architectures to study phonon absorption at substrate-sensor interfaces and phonon loss to non-sensitive detector elements.

Dang, Stella Q.↗

Promising approaches for the assembly of the catalytically active, recombinant Desulfomicrobium baculatum hydrogenase with substitutions at the active site

Background: Hydrogenases (H2ases) are metalloenzymes capable of the reversible conversion of protons and electrons to molecular hydrogen. Exploiting the unique enzymatic activity of H2ases can lead to advancements in the process of biohydrogen evolution and green energy production. Results: Here we created of a functional, optimized operon for rapid and robust production of recombinant [NiFe] Desulfomicrobium baculatum hydrogenase (Dmb H2ase). The conversion of the [NiFeSe] Dmb H2ase to [NiFe] type was performed on genetic level by site-directed mutagenesis. The native dmb operon includes two structural H2ase genes, coding for large and small subunits, and an additional gene, encoding a specific maturase (protease) that is essential for the proper maturation of the enzyme. Dmb, like all H2ases, needs intricate bio-production machinery to incorporate its crucial inorganic ligands and cofactors. Strictly anaerobic, sulfate reducer D. baculatum bacteria are distinct, in terms of their biology, from E. coli. Thus, we introduced a series of alterations within the native dmb genes. As a result, more than 100 elements, further compiled into 32 operon variants, were constructed. The initial requirement for a specific maturase was omitted by the artificial truncation of the large Dmb subunit. The assembly of the produced H2ase subunit variants was investigated both, in vitro and in vivo. This approach resulted in 4 recombinant [NiFe] Dmb enzyme variants, capable of H 2 evolution. The aim of this study was to overcome the gene expression, protein biosynthesis, maturation and ligand loading bottlenecks for the easy, fast, and cost-effective delivery of recombinant [NiFe] H2ase, using a commonly available E. coli strains. Conclusion: The optimized genetic constructs together with the developed growth and purification procedures appear to be a promising platform for further studies toward fully-active and O 2 tolerant, recombinant [NiFeSe] Dmb H2ase, resembling the native Dmb enzyme. It could likely be achieved by selective cysteine to selenocysteine substitution within the active site of the [NiFe] Dmb variant.

59 BASIC BIOLOGICAL SCIENCES↗

Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning

The pressing need for novel materials that can serve rising demands in solar cell and optoelectronic technologies makes the nexus of halide perovskites, high-throughput computations, and machine learning, very promising. Ever increasing amounts of data on the structure, fundamental properties, and device performance of halide perovskites provide opportunities for learning chemical rules and design principles that make these materials attractive, and applying them across wide chemical spaces. In this work, we show that impurity properties of halide perovskites computed using density functional theory (DFT) can be combined with machine learning (ML) to deliver predictive models and quick identification of optoelectronically active impurity atoms. Our computation lead to the largest reported dataset of the formation energies and charge transition levels of Pb-site impurities in methylammonium lead halide (MAPbX 3 ) perovskites. Descriptors are defined to uniquely represent any impurity atom in any MAPbX 3 compound and mapped to the computed impurity properties using regression techniques such as Gaussian process regression, neural networks, and random forests. We use the best optimized predictive models to make predictions for hundreds of impurities across 9 MAPbX 3 compounds and create lists of dominating impurities, that is, impurities that can shift the equilibrium Fermi level in the perovskite as determined by native point defects. Finally, this accelerated screening powered by computations and machine learning can guide the identification of problematic impurities that may cause undesired recombination of charge carriers, as well as impurities that can be deliberately introduced to tune the perovskite conductivity and resulting photovoltaic absorption.

36 MATERIALS SCIENCE↗

Lessons Learned Using in-situ TEM Liquid Corrosion of Al Alloys

Al and Al alloys are of interest in energy applications due to their strength and low weight [1] in addition to their electrochemical properties for aluminum-air batteries for energy storage [2]. However, Al alloys also are susceptible to corrosion in a variety of environments including liquid electrolytes and in solar panels [3], which has led to a great deal of research to understand and improve corrosion resistance in these materials. Al metal forms a native, passivating oxide layer in the presence of ambient air, which slows corrosion initiation. However, pitting still occurs as this protective layer breaks down in the presence of electrolytes. Thin metal Al films were used in these experiments to observe initiation and growth of pitting, which can be used as an approximation of corrosion initiation behavior in bulk samples.

alluminum alloys↗

Native defects in antiferromagnetic topological insulator MnBi 2 Te 4

Using scanning tunneling microscopy and spectroscopy, in this study we visualized the native defects in antiferromagnetic topological insulator MnBi 2 Te 4 . Two native defects, Mn Bi and Bi Te antisites, can be well resolved in the topographic images. Mn Bi tend to suppress the density of states at the conduction band edge. Spectroscopy imaging reveals a localized peaklike local density of state at ~ 80 meV below the Fermi energy. A careful inspection of topographic and spectroscopic images, combined with density functional theory calculation, suggests this results from Bi Mn antisites at Mn sites. The random distribution of Mn Bi and Bi Mn antisites results in spatial fluctuation of local density of states near the Fermi level in MnBi 2 Te 4 .

36 MATERIALS SCIENCE↗

Decoy selection for protein structure prediction via extreme gradient boosting and ranking

Background: Identifying one or more biologically-active/native decoys from millions of non-native decoys is one of the major challenges in computational structural biology. The extreme lack of balance in positive and negative samples (native and non-native decoys) in a decoy set makes the problem even more complicated. Consensus methods show varied success in handling the challenge of decoy selection despite some issues associated with clustering large decoy sets and decoy sets that do not show much structural similarity. Recent investigations into energy landscape-based decoy selection approaches show promises. However, lack of generalization over varied test cases remains a bottleneck for these methods. Results: We propose a novel decoy selection method, ML-Select, a machine learning framework that exploits the energy landscape associated with the structure space probed through a template-free decoy generation. The proposed method outperforms both clustering and energy ranking-based methods, all the while consistently offering better performance on varied test-cases. Moreover, ML-Select shows promising results even for the decoy sets consisting of mostly low-quality decoys. Conclusions: ML-Select is a useful method for decoy selection. This work suggests further research in finding more effective ways to adopt machine learning frameworks in achieving robust performance for decoy selection in template-free protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗