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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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Present an outline of important aspects for benchmarking quantum algorithms, in particular quantum heuristics. Using quantum approximate optimization algorithm as an example, we demonstrate how the choice of cost Hamiltonian, of mixer, and of initial states can affect the performance. We also discuss how realistic aspects of near-term quantum hardware will influence the algorithm performance.
REACTER (www.reacter.org) is a heuristic protocol that enables the simulation of complex reactions using atomistic molecular dynamics (MD) with a fixed-valence force field. Incorporating reactions into classical MD with this approach allows modeling of reactive systems over greatly-increased time scales, enabling systems to be modeled with MD that would not otherwise be feasible. One or more competing multi-step reactions or series of reactions can be invoked simultaneously. Special treatment can be applied to neighboring atoms to relax high energy configurations while the simulation progresses. The original version of REACTER, which was implemented in the open-source LAMMPS simulation package as fix bond/react, was only available for serial simulations. This work describes the expansion of fix bond/react for use in parallel simulations, as well as the addition of various new options, including deletion of reaction by-products, reversible reactions, and custom reaction constraints. These new capabilities are demonstrated through large-scale simulations (200,000+ atoms) of the polymerization of polystyrene and nylon 6,6. The morphologies of both polymers are analyzed after reaching >99% extent of polymerization. Finally, the newly-added reversible reactions feature is demonstrated by rupturing these highly-entangled systems under uniaxial strain by defining a chain scission reaction.
A constellation of radio telescope spacecraft can leverage interferometry to accurately image distant objects throughout the universe, but mission design must balance among many interrelated constraints. In particular, the number of craft and the selection of time-varying orbital parameters play a pivotal role in determining what interferometric baselines are feasible with respect to different targets, and thus drives the breadth and quality of data available to the constellation. The large combinatorial orbit configuration space and competing concerns present a challenging problem that is not well addressed by traditional mission design processes. This paper describes application of automated optimization methods to help direct mission design effort to the most promising dynamic constellation geometries: those that achieve broad interferometric coverage but remain cost-effective and resilient to failures. Several automatic heuristic-driven optimization algorithms representing complementary search strategies were created to explore among concrete constellation configuration plans. Evaluation of each candidate constellation plan was accelerated by efficiently combining precomputed caches of orbital and interferometric data. Results indicate that leveraging automated optimization for constellation mission design is both practical and illuminating: generated solutions provided both evidence for existing design intuitions as well as fresh insights into novel configurations.
Heuristic-based techniques for gas leak source identification are provided. In one aspect, a method for identifying a location of a gas leak source includes: obtaining gas sensor data and wind data synchronously from a gas leak detection system having a network of interconnected motes comprising gas sensors and wind sensors, with the gas sensors arranged around possible gas leak sources in a given area of interest; identifying the location of the gas leak source using the gas sensor data and wind data; and determining a magnitude of gas leak from the gas leak source using the location of the gas leak source and a distance d between the location of the gas leak source and a select one of the gas sensors from which the gas sensor data was obtained. A gas leak detection system is also provided.
Wind and hydropower are important renewable components of national energy portfolios, but their infrastructure negatively affects biodiversity. Regional development requires identification of scenarios that minimize the cumulative impacts of multiple facilities. We introduce the cumulative impact plot (CIP) to quantify cumulative impacts of renewable energy development within a region. Summed impacts of facilities are plotted as a function of the number of facilities, with facilities ranked by increasing (the best-case scenario) or decreasing (worst-case scenario) individual impact. These curves represent lower and upper bounds to which alternative development scenarios (e.g., facilities ranked by generating capacity) can be compared. We used CIPs to assess overlap of potential wind and hydropower facilities with two types of conservation area in the United States: (1) federally protected lands and (2) critical habitats of federally threatened and endangered species. Here, we evaluated two alternative scenarios: facilities ranked by (A) decreasing generating capacity and (B) increasing distance from urban centers. Differences between the best-case and worst-case scenarios were large, thus revealing opportunities to develop facilities with limited impact on conservation areas. Alternative scenarios maximizing energy density generally resulted in conservation area overlap intermediate to best-case and worst-case scenarios. CIPs can also identify the proportion of wind versus hydropower favored under alternative scenarios. Build-out scenarios aimed at minimizing conservation area overlap favor hydropower, whereas alternative scenarios favor wind power. We conclude that CIPs can (1) complement—but should not replace—project-level environmental impact assessment, (2) integrate strategic, cumulative, and scenario-based assessments, and (3) harness rapidly growing geospatial data.
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Designs for Risk Evaluation and Management (DREAM) is a tool developed under the National Risk Assessment Partnership (NRAP) to enhance geologic carbon storage safety and efficiency. Using potential leakage scenarios generated externally by the users preferred history-matching approach, DREAM constructs ideal combinations of sensor locations in the right place at the right time to detect as many leaks as possible, detect them as early as possible, and minimize cost. This user-friendly tool, developed in Java, features a window-based GUI for input and a 3D visualization tool for viewing the domain space and optimized monitoring plans. DREAM's latest version accommodates real-world usage by allowing for joint optimization of wellbore point sensor placements and surface geophysics survey geometries, and by using more efficient multi-objective optimization algorithms. We show an example where, these two improvements combined allow us to support containment assurance and go from detecting 80–90 % of the potential CO 2 leakage to +99.7 %, a step-change improvement that can make the deciding difference in whether a site is suitable for geologic carbon storage. Though developed for geologic carbon storage, this tool would be equally applicable in many surface or offshore environmental monitoring projects.
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Robust ab initio investigations of nanoparticle surface properties require a method to identify candidate low-energy surface facets a priori . By assuming that low-energy surfaces are planes with high atomic density, we devise an efficient algorithm to screen for low-energy surface orientations, even if they have high ( hkl ) miller indices. We successfully predict the observed low-energy, high-index {$10\overline{12} $} and {$10\bar{1}4 $} surfaces of hematite α-Fe 2 O 3 , the {311} surfaces of cuprite Cu 2 O, and the {112} surfaces of anatase TiO 2 . We further tabulate candidate low-energy surface orientations for nine of the most common binary oxide structures. Screened surfaces are found to be generally applicable across isostructural compounds with varying chemistries, although relative surface energies between facets may vary based on the preferred coordination of the surface atoms.
This study focuses on the single depot electric vehicle scheduling problem (SDEVSP) within the broader context of the vehicle scheduling problem (VSP). By developing an effective scheduling model using mixed-integer linear programming, we generate bus blocks that accommodate electric vehicles (EVs), ensuring successful completion of each block while considering recharging requirements between blocks and during off-hours. Next day operability constraints are also incorporated, allowing for seamless repetition of blocks on subsequent days. The SDEVSP is known to be computationally complex, deriving optimal solutions unattainable for large-scale problems within reasonable timeframes. To address this, we propose a two-step solution approach: first solving the single depot VSP, and then addressing the block chaining problem (BCP) using the blocks generated in the first step. The BCP focuses on optimizing block combinations to facilitate recharging between consecutive blocks, considering operational constraints. Further, a case study conducted reveals that nearly 100% electrification for Chicago, IL and Austin, TX transit buses is viable yet requires 1.6 EVs at 150-mile range per diesel vehicle.