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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Increasing Extractable Work in Small Qubit Landscapes

An interesting class of physical systems, including those associated with life, demonstrates the ability to hold thermalization at bay and perpetuate states of high free-energy compared to a local environment. In this work we study quantum systems with no external sources or sinks for energy, heat, work, or entropy that allow for high free-energy subsystems to form and persist. We initialize systems of qubits in mixed, uncorrelated states and evolve them subject to a conservation law. We find that four qubits make up the minimal system for which these restricted dynamics and initial conditions allow an increase in extractable work for a subsystem. On landscapes of eight co-evolving qubits, interacting in randomly selected subsystems at each step, we demonstrate that restricted connectivity and an inhomogeneous distribution of initial temperatures both lead to landscapes with longer intervals of increasing extractable work for individual qubits. We demonstrate the role of correlations that develop on the landscape in enabling a positive change in extractable work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Idaho National Laboratory Water Assessment

Established in 1949, Idaho National Laboratory (INL) is part of the U.S. Department of Energy’s (DOE) complex of national laboratories. INL performs work in each of the strategic goal areas of the department: energy, national security, science, and environment, and is the nation’s center for nuclear energy research and development. Located in southeastern Idaho, its physical footprint includes 569,180 acres of federally owned land. A water balance for the fiscal year (FY) 2022 year was conducted for INL to identify major water using equipment and calculate the end-use categories. FY 2022 was selected as the evaluation year per the DOE Sustainability Performance Office. This report provides an analysis of facilities on the INL Site operated by Battelle Energy Alliance, LLC (BEA). This water balance report focused on the Advanced Test Reactor (ATR) Complex, Materials and Fuels Complex, Idaho Falls campus, and Central Facilities Area campuses, which consumed 98% of the 540,611 thousand gallons (kGal) of water used by INL in FY 2022. The resulting water balance identified the use categories for 75.3% of the FY 2022 water consumption.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Implications from Monitoring Gopher Tortoises at Two Spatial Scales

A problem that conservation biologists face is how to monitor species, given both resource limitations and the inherent challenges of assessing long-term demographic processes. We assessed gopher tortoise (Gopherus polyphemus) abundance at a landscape scale and at the scale of 3 local populations within the Conecuh National Forest (CNF).USA between 1991 and 2017. Landscape-level data were collected 26 from line transect distance sampling arranged uniformly across the CNF and collected during a single season (2011); data for local populations were generated from long-term mark-recapture of individuals at three sites selected based on prior knowledge of high density at each. At a landscape scale, we estimated 5,242 (95% CI = 3,538-7,768) tortoises occurred across the approximately 34,000-ha forest, yielding a density of 0.14-0.32 tortoises/ ha. These low densities across the landscape suggest that, on average, management activities across the property have not allowed tortoise populations to retain social structure needed for long-term persistence. The three local populations, however, contained 25-60 individuals and densities of 1.9–6.9 tortoises/ha. Over the study period, populations at two sites were stable and the third experienced significant population growth. Mean annual survival of individuals was 0.89 and invariant across size classes. Altogether, line transect distance sampling is important for assessing landscape-scale abundance of tortoises but may fail to detect local clusters of high-density sites important for population persistence. Our mark-recapture efforts at the local scale revealed that small populations on these high-density sites can exhibit long-term stability or growth even though they do not meet current established criteria for viability. Improved models that incorporate immigration and emigration and better reflect dynamics of peripheral populations would assist in determining how such populations best contribute to species recovery and regional conservation targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Structure of an RNA G-quadruplex from the West Nile virus genome

Potential G-quadruplex sites have been identified in the genomes of DNA and RNA viruses and proposed as regulatory elements. The genus Orthoflavivirus contains arthropod-transmitted, positive-sense, single-stranded RNA viruses that cause significant human disease globally. Computational studies have identified multiple potential G-quadruplex sites that are conserved across members of this genus. Subsequent biophysical studies established that some G-quadruplexes predicted in Zika and tickborne encephalitis virus genomes can form and known quadruplex binders reduced viral yields from cells infected with these viruses. The susceptibility of RNA to degradation and the variability of loop regions have made structure determination challenging. Despite these difficulties, we report a high-resolution structure of the NS5-B quadruplex from the West Nile virus genome. Analysis reveals two stacked tetrads that are further stabilized by a stacked triad and transient noncanonical base pairing. This structure expands the landscape of solved RNA quadruplex structures and demonstrates the diversity and complexity of biological quadruplexes. We anticipate that the availability of this structure will assist in solving further viral RNA quadruplexes and provides a model for a conserved antiviral target in Orthoflavivirus genomes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Understanding the relative importance of vertical and horizontal flow in ice-wedge polygons

Abstract. Ice-wedge polygons are common Arctic landforms. The future of these landforms in a warming climate depends on the bidirectional feedback between the rate of ice-wedge degradation and changes in hydrological characteristics. This work aims to better understand the relative roles of vertical and horizontal water fluxes in the subsurface of polygonal landscapes, providing new insights and data to test and calibrate hydrological models. Field-scale investigations were conducted at an intensively instrumented location on the Barrow Environmental Observatory (BEO) near Utqiaġvik, AK, USA. Using a conservative tracer, we examined controls of microtopography and the frost table on subsurface flow and transport within a low-centered and a high-centered polygon. Bromide tracer was applied at both polygons in July 2015 and transport was monitored through two thaw seasons. Sampler arrays placed in polygon centers, rims, and troughs were used to monitor tracer concentrations. In both polygons, the tracer first infiltrated vertically until encountering the frost table and was then transported horizontally. Horizontal flow occurred in more locations and at higher velocities in the low-centered polygon than in the high-centered polygon. Preferential flow, influenced by frost table topography, was significant between polygon centers and troughs. Estimates of horizontal hydraulic conductivity were within the range of previous estimates of vertical conductivity, highlighting the importance of horizontal flow in these systems. This work forms a basis for understanding complexity of flow in polygonal landscapes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Vibronic Coupling and Exciton Chirality: Electronic and Structural Rearrangement between Helical to Zero Momentum Molecular Exciton States

Helical porphyrin aggregates are attractive macromolecular nanostructures for biomimetic light-harvesting and energy transfer in solar energy technology due to their large light absorbing cross sections and promising energy conservation benefits from chiral-induced spin selectivity. However, with these soft materials, it is imperative that we understand how the nuclear degrees of freedom impact the excitonic energy landscape and dynamics, particularly pertaining to how it influences the chiral angular momentum of the excitons. To this end, we have measured time-resolved depolarization ratios using femtosecond stimulated Raman spectroscopy to uncover the vibronic coupling guided by molecular vibrations between excitons of different angular momentum in helical tetra(sulfonatophenyl)porphyrin aggregates. We find that while transient absorption anisotropy reveals rapid (1 ps lifetime) exciton rotation from helical to achiral states in the Q-band, time-resolved vibrational depolarization ratios evolve on remarkably faster time scales (<500 fs lifetime) for the totally symmetric 1530 cm –1 vibration and the nontotally symmetric 1540 cm –1 vibration. The time-resolved depolarization ratios of the 1540 cm –1 vibration, in particular, show strong evidence of vibronic coupling and nonadiabatic exciton behavior that mediates the nonradiative transition between chiral and achiral excitons. Furthermore, our study shows that for rational design of helical molecular aggregates for exciton transport, the vibronic coupling between excitons of different angular momenta driven by molecular vibrations must be considered especially in the case where chiral-induced spin selectivity is desired.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A Tool to Incorporate Non-Energy Impacts in Energy Efficiency Investment Decision Making for Firms

Energy efficiency is a key demand-side strategy for sustainability, recently identified by the United States Department of Energy as a pillar of industrial decarbonization. The increased focus on decarbonization and the requirement for efficiency to enable electrification, another decarbonization pillar, due to the spark spread between natural gas and electricity prices, make energy efficiency increasingly relevant. Still, industries face challenges in adopting energy efficiency measures. Researchers have long found a gap in adoption of even those measures with a profitable net present value, attributed to lack of strategic value among other barriers (see for rigorous exploration and taxonomy). One solution to facilitate energy efficiency projects is the inclusion of non-energy impacts, as this has been shown to double potential deployment of such projects at system level. Energy efficiency can provide valuable benefits outside of simple operating cost reductions, from decreased pollution to enhanced productivity. The inclusion of these benefits in decision making assessments faces hurdles due to inconsistency of ancillary benefits across projects, difficulties in quantifying impacts and the need for additional measurement to quantify them. The decision-making tools to support this have been designed primarily for the European context. We begin with a stakeholder engagement process to better characterize the U.S. decision making process surrounding adoption of energy efficiency investments. Characterization of non-energy impacts has developed substantially over recent decades. Cagno et al. provided a framework for studying the applicability of these impacts to energy efficiency projects, listing 120 key performance indicators focused mainly on reductions of costs/harms. Other researchers have included impacts on the strategic and revenue side that can be merged into this framework as well. We seek a tractable set of impacts that can be included in a decision-making tool in the US, and as such are well suited to US industry, management and decision making processes. We also seek to understand how to best quantify or characterize these impacts. This work will demonstrate the results of a survey conducted among US manufacturing industry decision makers to assess the decision making landscape of stakeholders as well as the most relevant performance indicators for energy efficiency projects.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION,↗
DOE OSTI2021

Computing water flow through complex landscapes – Part 3: Fill–Spill–Merge: flow routing in depression hierarchies

Abstract. Depressions – inwardly draining regions – are common to many landscapes. When there is sufficient moisture, depressions take the form of lakes and wetlands; otherwise, they may be dry. Hydrological flow models used in geomorphology, hydrology, planetary science, soil and water conservation, and other fields often eliminate depressions through filling or breaching; however, this can produce unrealistic results. Models that retain depressions, on the other hand, are often undesirably expensive to run. In previous work we began to address this by developing a depression hierarchy data structure to capture the full topographic complexity of depressions in a region. Here, we extend this work by presenting the Fill–Spill–Merge algorithm that utilizes our depression hierarchy data structure to rapidly process and distribute runoff. Runoff fills depressions, which then overflow and spill into their neighbors. If both a depression and its neighbor fill, they merge. We provide a detailed explanation of the algorithm and results from two sample study areas. In these case studies, the algorithm runs 90–2600 times faster (with a reduction in compute time of 2000–63 000 times) than the commonly used Jacobi iteration and produces a more accurate output. Complete, well-commented, open-source code with 97 % test coverage is available on GitHub and Zenodo.

58 GEOSCIENCES↗
DOE OSTI2022

Fine resolution remote sensing spectra improves estimates of gross primary production of croplands

Gross primary production (GPP) is a fundamental measure of the terrestrial carbon cycle critical to our understanding of ecosystem function under the changing climate and land use. Remote sensing enables access to continuous spatial coverage, but remains challenged in heterogeneous croplands. Coarse resolution products, like MOD17A (500 m), may aggregate fragmented land cover types commonly found in heavily managed landscapes and misrepresent their respective contribution to carbon production. Consequently, this study demonstrates the capability of fine-resolution imagery (20-30 m) and available red-edge vegetation indices to characterize GPP across seven Midwest cropping systems. Four sites were established on a 22-year-old USDA Conservation Reserve Program (CRP); and the other three on land conventionally farmed with corn-soybean-wheat rotation (AGR). We compare in situ GPP estimates from eddy-covariance towers with ten satellite models: eight variants of the vegetation photosynthesis models (VPM), of which five include a red-edge vegetation index, as well as conventional products Landsat CONUS GPP (30 m) and MOD17A2H V6 (500 m). Daily and cumulative fine-resolution imagery integrated within VPM generally agreed with tower-based GPP in heterogeneous landscapes more than those from MODIS 500 m VPM or conventional GPP products from MOD17AH V6 or Landsat 8 CONUS. Here, replacing EVI2 with red-edge indices NDRE2, NDRE1, and MTCI in Sentinel 2 VPMs notably improved explanation of variance and estimation of cumulative GPP. While existing methods using MODIS- and Landsat-derived GPP are important baselines for regional and global studies, future research may benefit from the higher spatial, temporal, and radiometric resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Sequence-structure-function characterization of the emerging tetracycline destructase family of antibiotic resistance enzymes

Tetracycline destructases (TDases) are flavin monooxygenases which can confer resistance to all generations of tetracycline antibiotics. The recent increase in the number and diversity of reported TDase sequences enables a deep investigation of the TDase sequence-structure-function landscape. Here, we evaluate the sequence determinants of TDase function through two complementary approaches: (1) constructing profile hidden Markov models to predict new TDases, and (2) using multiple sequence alignments to identify conserved positions important to protein function. Using the HMM-based approach we screened 50 high-scoring candidate sequences in Escherichia coli, leading to the discovery of 13 new TDases. The X-ray crystal structures of two new enzymes from Legionella species were determined, and the ability of anhydrotetracycline to inhibit their tetracycline-inactivating activity was confirmed. Using the MSA-based approach we identified 31 amino acid positions 100% conserved across all known TDase sequences. The roles of these positions were analyzed by alanine-scanning mutagenesis in two TDases, to study the impact on cell and in vitro activity, structure, and stability. These results expand the diversity of TDase sequences and provide valuable insights into the roles of important residues in TDases, and flavin monooxygenases more broadly.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

A combinatorially complete epistatic fitness landscape in an enzyme active site

Protein engineering often targets binding pockets or active sites which are enriched in epistasis—nonadditive interactions between amino acid substitutions—and where the combined effects of multiple single substitutions are difficult to predict. Few existing sequence-fitness datasets capture epistasis at large scale, especially for enzyme catalysis, limiting the development and assessment of model-guided enzyme engineering approaches. We present here a combinatorially complete, 160,000-variant fitness landscape across four residues in the active site of an enzyme. Assaying the native reaction of a thermostable β-subunit of tryptophan synthase (TrpB) in a nonnative environment yielded a landscape characterized by significant epistasis and many local optima. These effects prevent simulated directed evolution approaches from efficiently reaching the global optimum. There is nonetheless wide variability in the effectiveness of different directed evolution approaches, which together provide experimental benchmarks for computational and machine learning workflows. The most-fit TrpB variants contain a substitution that is nearly absent in natural TrpB sequences—a result that conservation-based predictions would not capture. Thus, although fitness prediction using evolutionary data can enrich in more-active variants, these approaches struggle to identify and differentiate among the most-active variants, even for this near-native function. Overall, this work presents a large-scale testing ground for model-guided enzyme engineering and suggests that efficient navigation of epistatic fitness landscapes can be improved by advances in both machine learning and physical modeling.

biocatalysis↗
DOE OSTI2022

Non-trivial symmetries in quantum landscapes and their resilience to quantum noise

Very little is known about the cost landscape for parametrized Quantum Circuits (PQCs). Nevertheless, PQCs are employed in Quantum Neural Networks and Variational Quantum Algorithms, which may allow for near-term quantum advantage. Such applications require good optimizers to train PQCs. Recent works have focused on quantum-aware optimizers specifically tailored for PQCs. However, ignorance of the cost landscape could hinder progress towards such optimizers. In this work, we analytically prove two results for PQCs: (1) We find an exponentially large symmetry in PQCs, yielding an exponentially large degeneracy of the minima in the cost landscape. Alternatively, this can be cast as an exponential reduction in the volume of relevant hyperparameter space. (2) We study the resilience of the symmetries under noise, and show that while it is conserved under unital noise, non-unital channels can break these symmetries and lift the degeneracy of minima, leading to multiple new local minima. Based on these results, we introduce an optimization method called Symmetry-based Minima Hopping (SYMH), which exploits the underlying symmetries in PQCs. Our numerical simulations show that SYMH improves the overall optimizer performance in the presence of non-unital noise at a level comparable to current hardware. Overall, this work derives large-scale circuit symmetries from local gate transformations, and uses them to construct a noise-aware optimization method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Fine-scale contemporary recombination variation and its fitness consequences in adaptively diverging stickleback fish

Despite deep evolutionary conservation, recombination rates vary greatly across the genome and among individuals, sexes and populations. Yet the impact of this variation on adaptively diverging populations is not well understood. Here we characterized fine-scale recombination landscapes in an adaptively divergent pair of marine and freshwater populations of threespine stickleback from River Tyne, Scotland. Through whole-genome sequencing of large nuclear families, we identified the genomic locations of almost 50,000 crossovers and built recombination maps for marine, freshwater and hybrid individuals at a resolution of 3.8 kb. We used these maps to quantify the factors driving variation in recombination rates. We found strong heterochiasmy between sexes but also differences in recombination rates among ecotypes. Hybrids showed evidence of significant recombination suppression in overall map length and in individual loci. Recombination rates were lower not only within individual marine–freshwater-adaptive loci, but also between loci on the same chromosome, suggesting selection on linked gene ‘cassettes’. Through temporal sampling along a natural hybrid zone, we found that recombinants showed traits associated with reduced fitness. Our results support predictions that divergence in cis-acting recombination modifiers, whose functions are disrupted in hybrids, may play an important role in maintaining differences among adaptively diverging populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Mapping the immunogenic landscape of near-native HIV-1 envelope trimers in non-human primates

The induction of broad and potent immunity by vaccines is the key focus of research efforts aimed at protecting against HIV-1 infection. Soluble native-like HIV-1 envelope glycoproteins have shown promise as vaccine candidates as they can induce potent autologous neutralizing responses in rabbits and non-human primates. In this study, monoclonal antibodies were isolated and characterized from rhesus macaques immunized with the BG505 SOSIP.664 trimer to better understand vaccine-induced antibody responses. Our studies reveal a diverse landscape of antibodies recognizing immunodominant strain-specific epitopes and non-neutralizing neo-epitopes. Additionally, we isolated a subset of mAbs against an epitope cluster at the gp120-gp41 interface that recognize the highly conserved fusion peptide and the glycan at position 88 and have characteristics akin to several human-derived broadly neutralizing antibodies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Framework for assessing land‐management effects on at‐risk species: Example of SE USA wood pellet production and gopher tortoise ( Gopherus polyphemus )

Abstract Land‐management choices made for economic and societal gains intrinsically influence landscapes and species that are dependent upon them. We propose a simple analysis framework to examine critical intersections between land‐management choices and the life‐history conditions of selected species of concern, thereby facilitating the identification of mitigation practices that can reduce negative impacts on species at risk. We test the proposed framework through application to gopher tortoise ( Gopherus polyphemus ), a keystone species that is the focus of conservation efforts across the southeastern region of United States of America, where wood pellets are being produced for bioenergy. Production of these wood pellets for export to Europe and Asia has drastically increased in the past decade, raising concerns about potential harm to biodiversity since many species in the forests sourcing pellet production were already at risk prior to the development of this new commodity. Identifying the mechanisms of potential impacts of wood pellet production on species of concern is essential to establishing meaningful management recommendations that can enhance conservation efforts while supporting sustainable bioenergy. By considering the intersections between life‐history conditions of gopher tortoise and forest‐management practices related to woody biomass extraction for pellet production, we identify several mechanisms by which the wood‐pellet industry might affect this species of concern, both positively and negatively. We then identify mitigation practices that can help offset the potential impacts of logging, thinning, and dead wood removal on gopher tortoise. Our analysis framework may be transferable to other species of concern and land‐management practices across diverse landscapes. This article is categorized under: Bioenergy > Economics and Policy Bioenergy > Climate and Environment

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A map of the rubisco biochemical landscape

Rubisco is the primary CO 2 -fixing enzyme of the biosphere, yet it has slow kinetics. The roles of evolution and chemical mechanism in constraining its biochemical function remain debated. Engineering efforts aimed at adjusting the biochemical parameters of rubisco have largely failed, although recent results indicate that the functional potential of rubisco has a wider scope than previously known. Here we developed a massively parallel assay, using an engineered Escherichia coli in which enzyme activity is coupled to growth, to systematically map the sequence–function landscape of rubisco. Composite assay of more than 99% of single-amino acid mutants versus CO 2 concentration enabled inference of enzyme velocity and apparent CO 2 affinity parameters for thousands of substitutions. This approach identified many highly conserved positions that tolerate mutation and rare mutations that improve CO 2 affinity. These data indicate that non-trivial biochemical changes are readily accessible and that the functional distance between rubiscos from diverse organisms can be traversed, laying the groundwork for further enzyme engineering efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗