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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Twisted bulk-boundary correspondence of fragile topology

A topological insulator reveals its nontrivial bulk through the presence of gapless edge states: This is called the bulk-boundary correspondence. However, the recent discovery of “fragile” topological states with no gapless edges casts doubt on this concept. We propose a generalization of the bulk-boundary correspondence: a transformation under which the gap between the fragile phase and other bands must close. We derive specific twisted boundary conditions (TBCs) that can detect all the two-dimensional eigenvalue fragile phases. We develop the concept of real-space invariants, local good quantum numbers in real space, which fully characterize these phases and determine the number of gap closings under the TBCs. Realizations of the TBCs in metamaterials are proposed, thereby providing a route to their experimental verification.

Science & Technology - Other Topics↗
DOE OSTI2023

Hydroformylation of pyrolysis oils to aldehydes and alcohols from polyolefin waste

Waste plastics are an abundant feedstock for the production of renewable chemicals. Pyrolysis of waste plastics produces pyrolysis oils with high concentrations of olefins (>50 weight %). The traditional petrochemical industry uses several energy-intensive steps to produce olefins from fossil feedstocks such as naphtha, natural gas, and crude oil. In this work, we demonstrate that pyrolysis oil can be used to produce aldehydes through hydroformylation, taking advantage of the olefin functionality. These aldehydes can then be reduced to mono- and dialcohols, oxidized to mono- and dicarboxylic acids, or aminated to mono- and diamines by using homogeneous and heterogeneous catalysis. This route produces high-value oxygenated chemicals from low-value postconsumer recycled polyethylene. Here, we project that the chemicals produced by this route could lower greenhouse gas emissions ~60% compared with their production through petroleum feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A dynamic protein interactome drives energy conservation and electron flux in Thermococcus kodakarensis

ABSTRACT Life is supported by energy gains fueled by catabolism of a wide range of substrates, each reliant on the selective partitioning of electrons through redox ( red uction and ox idation) reactions. Electron flux through tunable and regulated protein interactions provides dynamic routes for energy conservation, but how electron flux is regulated in vivo , particularly for archaeal metabolisms that support rapid growth at the thermodynamic limits of life, is poorly understood. Identification of bona fide in vivo protein assemblies and how such assemblies dictate the totality of electron flux is critical to our understanding of the regulation imposed on metabolism, energy production, and energy conservation. Here, 25 key proteins in central metabolic redox pathways in the model, genetically accessible, hyperthermophilic archaeon Thermococcus kodakarensis , were purified to reveal an extensive, dynamic, and tightly interconnected network of protein interactions that responds to environmental cues (such as the availability of various reductive sinks) to direct electron flux to maximize energetic gains. Interactions connecting disparate functions suggest many catabolic and anabolic activities occur in spatial proximity in vivo , and while protein complexes have been historically defined under optimal conditions, many of these complexes appear to maintain alternative partnerships in changing conditions. The totality of the results obtained redefines our understanding of in vivo assemblies driving ancient metabolic strategies supporting the growth of modern Archaea. IMPORTANCE Given the potential for rational genetic manipulations of biofuel- and biotech-promising archaea to yield transformative results for major markets, it is a priority to define how the metabolisms of such species are controlled, at least in part, by in vivo protein assemblies, and from such, define routes of energy flux that can be most efficiently altered toward biofuel or biotechnological gains. Proteinaceous electron carriers (PECs, such as ferredoxins) offer the potential for specific protein–protein interactions to coordinate selective reductive flow. Employing the model, genetically accessible, hyperthermophilic archaeon, Thermococcus kodakarensis , we establish the metabolic protein interactome of 25 key redox proteins, revealing that each redox active protein has a dynamic partnership profile, suggesting catabolic and anabolic activities may occur in concert and in temporal and spatial proximity in vivo . These results reveal critical importance in evaluating the newly identified partnerships and their role and utility in providing regulated redox flux in T. kodakarensis .

Williams, Sere A. (ORCID:0000000235509590)↗
DOE OSTI2021

Redundancy in Aromatic O -Demethylation and Ring-Opening Reactions in Novosphingobium aromaticivorans and Their Impact in the Metabolism of Plant-Derived Phenolics

ABSTRACT Lignin is a plant heteropolymer composed of phenolic subunits. Because of its heterogeneity and recalcitrance, the development of efficient methods for its valorization still remains an open challenge. One approach to utilize lignin is its chemical deconstruction into mixtures of monomeric phenolic compounds, followed by biological funneling into a single product. Novosphingobium aromaticivorans DSM 12444 has been previously engineered to produce 2-pyrone-4,6-dicarboxylic acid (PDC) from depolymerized lignin by simultaneously metabolizing multiple aromatics through convergent routes involving the intermediates 3-methoxygallic acid (3-MGA) and protocatechuic acid (PCA). We investigated enzymes predicted to be responsible for O -demethylation and oxidative aromatic ring opening, two critical reactions involved in the metabolism of phenolic compounds by N. aromaticivorans . The results showed the involvement of DesA in O -demethylation of syringic and vanillic acids, LigM in O- demethylation of vanillic acid and 3-MGA, and a new O- demethylase, DmtS, in the conversion of 3-MGA into gallic acid (GA). In addition, we found that LigAB was the main aromatic ring-opening dioxygenase involved in 3-MGA, PCA, and GA metabolism and that a previously uncharacterized dioxygenase, LigAB2, had high activity with GA. Our results indicate a metabolic route not previously identified in N. aromaticivorans that involves O -demethylation of 3-MGA to GA. We predict that this pathway channels ∼15% of the carbon flow from syringic acid, with the rest following ring opening of 3-MGA. The new knowledge obtained in this study allowed for the creation of an improved engineered strain for the funneling of aromatic compounds that exhibits stoichiometric conversion of syringic acid into PDC. IMPORTANCE For lignocellulosic biorefineries to effectively contribute to reduction of fossil fuel use, they need to become efficient at producing chemicals from all major components of plant biomass. Making products from lignin will require engineering microorganisms to funnel multiple phenolic compounds to the chemicals of interest, and N. aromaticivorans is a promising chassis for this technology. The ability of N. aromaticivorans to efficiently and simultaneously degrade many phenolic compounds may be linked to having functionally redundant aromatic degradation pathways and enzymes with broad substrate specificity. A detailed knowledge of aromatic degradation pathways is thus essential to identify genetic engineering targets to maximize product yields. Furthermore, knowledge of enzyme substrate specificity is critical to redirect flow of carbon to desired pathways. This study described an uncharacterized pathway in N. aromaticivorans and the enzymes that participate in this pathway, allowing the engineering of an improved strain for production of PDC from lignin.

Biotechnology & Applied Microbiology↗
DOE OSTI2023

Synthesis and functionalization of electron-deficient perfluoroalkyl porphyrin building blocks for supermolecular systems

Synthetic strategies for electron-deficient meso-perfluoroalkylporphyrins bearing diverse functional groups are described. Scalable and efficient syntheses for 5-triisopropylsilylethynyl-10,15,20-tris(heptafluoropropyl)porphyrin and 5-triisopropylsilylethynyl-10,20-bis(heptafluoropropyl)porphyrin that equip meso-ethynyl functional groups via the bilane route have been established, along with a refined route to [5,15-bis(heptafluoropropyl)porphinato]zinc(II). meso-Position halogenation of [5,15-bis(heptafluoropropyl)porphinato]zinc(II) was achieved by selective meso-nitration and subsequent reduction, diazonium salt formation, and iodination reactions. Computational data describe the low energy excited states of these chromophores and the electronic structural factors that control reactivity of these meso-perfluoroalkyl substituted porphyrin complexes. meso-Functionalized [5-triisopropylsilylethynyl-10,20-bis(heptafluoropropyl)porphinato]zinc(II) and [5-iodo-10,20-bis(heptafluoropropyl)porphinato]zinc(II) building blocks lay the foundation for the construction of highly conjugated multiporphyrin arrays that feature electronic structural properties important for the development of n-type materials and high potential photooxidants.

Chemistry↗
DOE OSTI2022

Data-Driven Prediction and Optimization of Energy Use for Transit Fleets of Electric and ICE Vehicles

Due to the high upfront cost of electric vehicles, many public transit agencies can afford only mixed fleets of internal combustion and electric vehicles. Optimizing the operation of such mixed fleets is challenging because it requires accurate trip-level predictions of electricity and fuel use as well as efficient algorithms for assigning vehicles to transit routes. We present a novel framework for the data-driven prediction of trip-level energy use for mixed-vehicle transit fleets and for the optimization of vehicle assignments, which we evaluate using data collected from the bus fleet of CARTA, the public transit agency of Chattanooga, TN. We first introduce a data collection, storage, and processing framework for system-level and high-frequency vehicle-level transit data, including domain-specific data cleansing methods. We train and evaluate machine learning models for energy prediction, demonstrating that deep neural networks attain the highest accuracy. Based on these predictions, we formulate the problem of minimizing energy use through assigning vehicles to fixed-route transit trips. We propose an optimal integer program as well as efficient heuristic and meta-heuristic algorithms, demonstrating the scalability and performance of these algorithms numerically using the transit network of CARTA.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

QuComm: Optimizing Collective Communication for Distributed Quantum Computing

Distributed quantum computing (DQC) is a scalable way to build a large-scale quantum computing system while the error-prone nonlocal communication between DQC nodes may heavily degrade the fidelity of the distributed quantum program and thus demands specific compiler optimizations. Previous compilers on DQC communication optimization either assumes unlimited communication resource or a few communication qubits due to the hardware limitation. The former compilers may not be efficient when interfacing with communication-resource-constrained DQC hardware while the latter compilers lose the opportunities of optimizing collective communication and routing concurrent communication as they unnecessarily couple limited communication qubits with the implementation of expensive inter-node operations. In this paper, we invent the communication buffer, a communication facility consisting of idle qubits in each compute node, to decouple the execution of inter-node quantum operations from communication qubits: communication qubits are devoted to generating inter-node entanglement while internode operations are conducted in the communication buffer. The communication buffer provides an intermediate layer for inter-node communication and paves the way for collective communication optimization. We then propose QuComm, a buffer-based compiler framework that first performs smart buffer allocation according to communication characteristics of the distributed quantum program and then optimizes and collectively routes inter-node quantum operations. Experimental results on a hierarchical DQC system show that the proposed QuComm can reduce the most expensive inter-node communication request and the latency of various distributed quantum programs by 50.4% and 47.6% on average, respectively.

Wu, Anbang↗
DOE OSTI2020

Molybdenum Carbide Electrocatalysts for Electrochemical Synthesis of Ammonia from Nitrogen: Activity and Stability

Ammonia production has increased from few thousand tons in 1908 to above 200 million tons per year today, revolutionizing the fertilizer industry thanks to the Haber-Bosch (HB) process. However, the HB process is highly energy intensive consuming about 1.4% of fossil energy generated worldwide and releasing 1.87 tons of CO 2 per ton of ammonia produced. This further reduces ammonia’s scope as a carrier fuel for the hydrogen economy. Hence, finding alternative energy efficient ways to synthesize ammonia is important from more than one perspective. Ammonia synthesis from its constituent nitrogen and hydrogen gases is mainly hampered by the nitrogen reduction reaction (NRR) due to the strong N≡N bond (945 kJ mol −1 ). Electrochemical synthesis (ES) routes in this regard offer a milder approach. However, ES of ammonia under different temperatures, utilizing different electrolytes and catalysts has not yet reliably produced ammonia at viable rates and efficiencies. We report an origami-like Mo 2 C cathode catalyst for NRR that achieved a maximum synthesis rate of 2.16 × 10 −11 mol cm −2 s −1 and a faradaic efficiency of 1.8% at 30 °C using Nafion-212 as electrolyte. Origami-like morphology containing numerous kinks appears to improve electrocatalytic activity and show a promising route for fabricating NRR catalysts with higher catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Perspective—Is Sustainable Electrowinning of Neodymium Metal Achievable?

Rare–earth metals such as neodymium are central to numerous technologically important applications such as electrified transportation, renewable energy harvesting, and magnetic data storage. Presently, neodymium metal is produced via electrolysis of Nd 2 O 3 –containing NdF 3 –LiF molten salts at high temperatures. However, this conventional electrolytic route has several drawbacks including emissions of greenhouse gases such as CO 2 and perfluorocarbons, which are harmful to the environment. In this perspective, an alternate concept based on electrolysis of NdCl 3 –containing chloride–based molten salts is explored and its potential advantages are discussed. Notably, NdCl 3 can be obtained via direct non–carbothermic chlorination of Nd 2 O 3 , supported by thermodynamic calculations and experimental evidence from literature. The chloride–based molten salt electrolysis route also offers the possibility of incorporating a non–consumable or dimensionally stable anode leading to reduced electrical energy consumption, stable cell operation and ease of process scalability.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electrochemical Formation of Li-M-(M')-Si Phases Using Multivalent Electrolyte Salt Additives

Lithium-rich silicides (Li 15 Si 4 ), formed during the electrochemical lithiation of silicon, show high reactivity with electrolyte components that contribute to capacity decay, formal lithium loss, and low coulombic efficiency. Recently, the reactivity of lithium silicides was found to be suppressed by substituting a multivalent cation (i.e. Mg, Ca) for lithium that results in the room temperature formation of a ternary Li-M-Si phase. In this study, we explored a range of multivalent electrolyte salt additives (M = Ni, Cu, La, Ce, Sr, Ba, and Ca-Mg mixed salt) in a lithium-ion cell configuration and identified a room temperature electrochemical route to the formation of new ternary and quaternary lithium silicides. Using this method, both nickel and copper salts were found to plate onto the silicon electrode surface upon lithiation. Further, based on refined synchrotron XRD data, multivalent cations with an ionic radius similar to Na (~1.03 Å) or smaller can be inserted electrochemically into a formally cation-deficient Li 15 Si 4 host lattice to form new ternary (or quartenary) phases. The electrochemical synthesis of a new quaternary Li-M-M’-Si phase represents a facile route to preparing and scaling materials isostructural to the Heusler phase and electron-precise Li 14 MgSi 4 phase that results in enhanced cycling and calendar life performance.

25 ENERGY STORAGE↗
DOE OSTI2025

Editors’ Choice—Molten Salt Electrolysis in Chloride Melts for Energy-Efficient Iron Metal Production

This study explores chloride molten salt electrolysis (CMSE) as a promising route for energy-efficient iron metal (Fe) production. Moderate temperature (500 °C) LiCl-KCl molten salts offer excellent thermodynamic stability, high ionic conductivity and diffusivity, and high solubility for FeCl 3 , thereby enabling efficient Fe metal extraction at high electrowinning rates. Here, we demonstrate the two essential steps for converting taconite ore into Fe metal. First, Fe 2 O 3 from taconite pellets was selectively leached in HCl yielding a high-purity FeCl 3 aqueous solution, while the gangue components settled at the bottom. Then, anhydrous FeCl 3 was electrolyzed in a LiCl-KCl eutectic molten salt at 500 °C at high current density (1 A cm −2 ) and at high Coulombic efficiency (>85%). Analysis of the electrowon Fe deposits revealed dendritic structures with purity of >99 wt%, which could be further improved to nearly 100 wt% through arc re-melting. CMSE offers low specific energy consumption (3.7 kWhr kg −1 ), competitive with H 2 -DRI and other electrolytic approaches being pursued globally. Our findings underscore the potential of CMSE as an energy-efficient route for electrosynthesis of Fe metal.

36 MATERIALS SCIENCE↗
DOE OSTI2024

metnet-direct-auxiliary

Code to reveal the relationship between fungal metabolomic outputs and the exogeneous treatments triggering their production. Two routes to extract the relationships: (1) direct route - for known and putative metabolites induced by treatments, and (2) for discovering unknown analytes induced by treatments. The code outputs the corresponding networks and also network-based metrics to rank the metabolomic outputs and treatments.

Meena, MuraliG↗
DOE OSTI2024

exnehilo7/fielddata-lite-iOS-app

Field Expedition Routing and Navigation (FERN) is an IOS app funded by the Center for Bioenergy Innovation (CBI). It allows an end user to make trips to collect novel data points. It allows user to return to previously surveyed points to collect more data. It calculates the optimal route to use to sample points needed for return trips. A companion php/database application is required for full functionality. Links to this open source project are in the README. FERN can use the default GPS on an Iphone but it also optimized for Arrow Gold GPS. Other external GPS could be supported by modifying this code and adding the proper routines.

Hopp, Daniel↗
DOE OSTI2025

BAMBAM (The Behavior and Advanced Mobility Big Access Model) [SWR-25-123]

Access modeling toolkit for Rust built on the RouteE Compass energy-aware route planner. The Behavior and Advanced Mobility Big Access Model (BAMBAM) is a mobility research platform for scalable access modeling. The process begins with a grid defined at some spatial granularity (e.g., census block or 1 km grid) and a variety of travel configurations. For each grid cell and configuration, the platform executes constrained searches, uses the results to index points of interest (POI), and aggregates the findings to the grid level. It provides researchers access through R or Python running on HPC. The platform automates the import and merging of datasets from a variety of sources including data.gov (with automatic merging of Tiger/Lines geometries), OpenStreetMaps, OvertureMaps, and GTFS. It is built upon RouteE Compass, a scalable, energy-aware route planner written in Rust, extended to model multiple travel modes.

Fitzgerald, Robert [National Renewable Energy Labo↗
DOE OSTI2024

RAIS Slope Factors for Radionuclides

For a given radionuclide, Slope Factors (SFs) represent the ELCR equivalent per unit intake (i.e., ingestion or inhalation) or external exposure of that radionuclide. These SFs are used to convert a radionuclide concentration in soil, air, water, or foodstuffs to a radiation ELCR. The primary use of SFs, also called risk coefficients, is to compute the ELCR resulting from site-related exposures. This is accomplished by multiplying the route-specific SF by the CDI of each radionuclide of potential concern for each route of exposure. Ingestion and inhalation slope factors are central estimates in a linear model of the age-averaged, lifetime attributable radiation cancer incidence (fatal and nonfatal cancer) risk per unit of activity inhaled or ingested, expressed as risk/picocurie (pCi). External exposure SFs are central estimates of lifetime attributable radiation cancer incidence risk for each year of exposure to external radiation from photon-emitting radionuclides distributed uniformly in a thick layer of soil, expressed as risk/year per pCi/gram soil. External exposure SF units can also be risk/year per pCi/square centimeters (cm2) of soil. When combined with site-specific media concentration data and appropriate exposure assumptions, SFs can be used to estimate lifetime cancer risks to members of the general population due to radionuclide exposures. The SFs presented on are updated values from Federal Guidance Report (FGR) 13 supplement using the International Commission on Radiological Protection (ICRP) 107 decay data. The derivation and values are found in “Calculations of Slope Factors and Dose Coefficients” (ORNL, 2014).

Noto, Katie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2023

Insights into ENSO Diversity from an Intermediate Coupled Model. Part II: Role of Nonlinear Dynamics and Stochastic Forcing

Abstract In this study, we investigate how a single leading linear El Niño–Southern Oscillation (ENSO) mode, as studied in Part I, leads to the irregular coexistence of central Pacific (CP) and eastern Pacific (EP) ENSO, a phenomenon known as ENSO spatiotemporal diversity. This diversity is fundamentally generated by deterministic nonlinear pathways to chaos via the period-doubling route and, more prevailingly, the subharmonic resonance route with the presence of a seasonally varying basic state. When residing in the weakly nonlinear regime, the coupled system sustains a weak periodic oscillation with a mixed CP/EP pattern as captured by the linear ENSO mode. With a stronger nonlinearity effect, the ENSO behavior experiences a period-doubling bifurcation. The single ENSO orbit splits into coexisting CP-like and EP-like ENSO orbits. A sequence of period-doubling bifurcation results in an aperiodic oscillation featuring irregular CP and EP ENSO occurrences. The overlapping of subharmonic resonances between ENSO and the seasonal cycle allows this ENSO irregularity and diversity to be more readily excited. In the strongly nonlinear regime, the coupled system is dominated by regular EP ENSO. The deterministic ENSO spatiotemporal diversity is thus confined to a relatively narrow range corresponding to a moderately unstable ENSO mode. Stochastic forcing broadens this range and allows ENSO diversity to occur when the ENSO mode is weakly subcritical. A close relationship among a weakened mean zonal temperature gradient, stronger ENSO activity, and more (fewer) occurrences of EP (CP) ENSO is noted, indicating that ENSO–mean state interaction may yield ENSO regime modulations on the multidecadal time scale.

Geng, Licheng↗
DOE OSTI2023

Curb Allocation and Pick-Up Drop-Off Aggregation for a Shared Autonomous Vehicle Fleet

Advances in information technologies and vehicle automation have birthed new transportation services, including shared autonomous vehicles (SAVs). Shared autonomous vehicles are on-demand self-driving taxis, with flexible routes and schedules, able to replace personal vehicles for many trips in the near future. The siting and density of pick-up and drop-off (PUDO) points for SAVs, much like bus stops, can be key in planning SAV fleet operations, since PUDOs impact SAV demand, route choices, passenger wait times, and network congestion. Unlike traditional human-driven taxis and ride-hailing vehicles like Lyft and Uber, SAVs are unlikely to engage in quasi-legal procedures, like double parking or fire hydrant pick-ups. In congested settings, like central business districts (CBD) or airport curbs, SAVs and others will not be allowed to pick up and drop off passengers wherever they like. This paper uses an agent-based simulation to model the impact of different PUDO locations and densities in the Austin, Texas CBD, where land values are highest and curb spaces are coveted. In this paper 18 scenarios were tested, varying PUDO density, fleet size and fare price. The results show that for a given fare price and fleet size, PUDO spacing (e.g., one block vs. three blocks) has significant impact on ridership, vehicle-miles travelled, vehicle occupancy, and revenue. A good fleet size to serve the region’s 80 core square miles is 4000 SAVs, charging a $1 fare per mile of travel distance, and with PUDOs spaced three blocks of distance apart from each other in the CBD.

Hunter, Christian B.↗
DOE OSTI2020

Modeling the External Effects of Air Taxis in Reducing the Energy Consumption of Road Traffic

Air taxis are currently being demonstrated. Few studies have quantified their external effects in reducing on-road vehicle fuel consumption. The hypothesis of this paper is that air taxis may divert some drivers away from congested traffic corridors, improve traffic speed and fuel economy, and reduce congestion-induced energy consumption. A model is developed that links several key components: mode choice, the relationship between travel demand and traffic speeds, the relationship between traffic speeds and fuel economies, and the heterogenous value of travel time. It is applied to the route from downtown Los Angeles to Los Angeles International Airport, where at peak hours 38,200 vehicles attempt to use the route that has an hourly capacity of 17,200 vehicles. The model estimates that, with conservative assumptions and near-term technologies, diverting 3.2% of the traffic to air taxis could produce a 15% reduction in traffic vehicle fuel use. With optimistic assumptions and mature technologies, the study estimates that diverting 20% of traffic could reduce the traffic vehicle fuel use by about 74%. The key insight is that if a small share of congested travelers switched to air taxis, motivated by private benefits of time savings, significant external benefits for other road travelers (time savings and fuel savings) and to society (reduced energy use and emissions), would ensue creating a win-win-win outcome. Overall, these estimates (which are not intended as predictions because of the stated limitations) strongly suggest the need to consider the external energy effect in future cost-benefit analyses of air taxi technologies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗