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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Effect of Ti on Ag catalyst supported on spherical fibrous silica for partial hydrogenation of dimethyl oxalate

A highly efficient Ag catalyst supported on a novel Ti-decorated spherical fibrous silica (Ag/Ti-KCC-1) was synthesized via a facile approach. Characterization of catalysts, including FT-IR, N2 physisorption, TEM, ICP-OES and DRUV-vis was carried out to investigate the physicochemical properties of the catalyst, XPS, H2-TPR, H2-TPD and DMO-TGA were conducted to further elucidate the effect of Ti dopant. It is shown that the Ti additive is able to, 1) inhibit the aggregation of Ag; 2) induce electron transfer from Ti to Ag, which effect the Ag dispersion and the adsorption ability of the reactants on the catalyst surface. Proper amount of Ti additive provided a balanced coverage of both hydrogen and dimethyl oxalate (DMO) on catalyst surface, which is essential in promoting the performance of the catalyst in the hydrogenation of DMO. By using the novel 10Ag/0.02Ti-KCC-1 catalyst, a high MG yield of 93.0% under extremely high WHSV of 1.75 h-1 is achieved.

silver, titanium, dimethyl oxalate, hydrogenation,↗
DOE OSTI2024

Acetylene ligands stabilize atomically dispersed supported rhodium complexes under harsh conditions

Facile sintering of atomically dispersed supported noble metal catalysts at catalytically relevant temperatures, particularly under reducing conditions, poses a challenge for their practical applications. Some ligands, such as carbonyls, aid in improving the stability at the expense of severely suppressing the catalytic activity. In this work, we demonstrate that substitution of the carbonyl ligands with reactive acetylene ligands can maintain the atomic dispersion of the supported mononuclear rhodium complex under harsh reducing conditions (>573 K), as confirmed by in-situ X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies. In contrast, the supported rhodium carbonyl complex aggregates into nanoclusters under identical conditions. Furthermore, our results indicate that the acetylene ligands provide this anti-sintering ability while retaining the hydrogenation activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Advancing Solar Innovation for Low and Moderate-Income Households (Final Technical Report)

The overarching goal of this project was to deepen the understanding of the social and economic aspects of solar adoption, with a specific eye towards any pathways or barriers that could be identified that directly impact low and moderate-income households. Specific objectives included (1) identifying and assessing significant non-economic barriers that complicate the ability of LMI households to adopt and benefit from solar, even under scenarios with low economic barriers; (2) assessing the differential ability of groups to benefit from solar adoption based on their ability to invest in different solar innovations; (3) explaining why some LMI communities nonetheless experience significantly higher rates of solar adoption and benefit than others; (4) developing a methodological model for generating data addressing key issues to the project; and (5) designing and developing an interactive web portal that aggregates existing datasets, provides researchers trend analysis capabilities, standardizes project protocols for other states and communities; provides the opportunities for researchers using the same protocol in other communities to upload their results; and engages with the general public by providing them the ability to upload their own perspectives and stories of solar technology adoption. Through a common framework for conducting semi-structured field interviews. In partnership with cooperative extension services, in conjunction with survey research and the aggregation of existing solar adoption datasets, this study has identified that currently ,there is a strong values alignment and knowledge access challenge that continues to affect solar adoption. Participants in this study – many of whom are either low or moderate-income and/or live in underserved rural communities do not believe solar is an option where they live or believe solar is appropriate for their lifestyle. This perception challenge is further exacerbated by the absolute dearth of adopters in most communities and a total lack of local marketing for solar energy. What marketing that does exist is geared towards audiences other than those in the participant's community, reinforcing a perception that 22% of survey respondents (n = 1,551) have: that solar energy is not meant for them and their community. Overcoming these serious human challenges pertaining to knowledge and marketing are critical to reducing the customer acquisition costs incurred amongst LMI communities and especially those in rural America where the opportunities solar provides to increase local energy resilience, security, all while engaging in personal stewardship of the planet could align with local values. Community-Based Social Marketing, built in partnership with community leaders and geared towards meeting local visions of ideal life, is a near term opportunity to bridge the gap between local priorities and national market and policy imperatives for solar while moving towards the administration's goals for renewable energy as part of a just and equitable decarbonization program. The tools and methods developed for this study can serve as a template for identifying other specific local challenges for solar adoption in other state, and provide the opportunity for a common data framework for understanding system-wide trends and barriers to achieving uptake of residential solar in communities that may, ultimately, benefit the most from the technology.

14 SOLAR ENERGY↗
DOE OSTI2025

Polymer Size–Catalytic Activity Relationships in Solution by Fluorescence Correlation Spectroscopy

Measuring the catalytic activity of specific sizes of polymers with active catalysts in solution is typically challenging, due to limited instrument detection sensitivity and/or dynamic range. Here, a fluorescence correlation spectroscopy (FCS) method is developed to determine the catalytic activity of living polymers of a specific apparent size in solution. Deviation from a single-component FCS data fitting, as assessed by χ2, is also introduced and developed as a “speciation index”—a method to evaluate and track changes in the relative amount of distinct polymer sizes with reaction progress. These methods are enabled by incorporating a selectively reactive fluorescent monomer into growing polydicyclopentadiene or polynorbornene during ring-opening metathesis polymerization (ROMP). Compared to polynorbornene, data showed that catalysts in aggregates of polyDCPD retained higher activity for longer—outcomes not directly inferable from simple diffusional-access predictions. Here, the ability to assign catalytic activity to polymers of specific sizes, and then to determine how this activity evolves with reaction progress, support long-term goals in the development and measurement of nano-objects that possess size-dependent catalytic activity.

Active catalyst↗
DOE OSTI2015

Flower-shaped ZnO nanocrystallite aggregates synthesized through a template-free aqueous solution method for dye-sensitized solar cells

Hierarchically structured flower-shaped aggregates composed of ZnO nanocrystals were synthesized through a template-free aqueous solution method. The synthesized nanocrystallite aggregates were demonstrated to be promising photoanode materials for dye-sensitized solar cells (DSSCs). Compared with commercially available ZnO nanoparticles (ZnONPs), the flower-like aggregates (ZnONFs), each having an overall dimension of 400–600 nm, exhibited similar dye loading but higher light-scattering ability, which led to a substantial increase in the light-harvesting efficiency of resulting cells. The unique morphology of ZnONFs also boosted the absorbed photon-to-electric current generation efficiency. Consequently, DSSCs constructed from ZnONFs showed significantly improved photocurrent and achieved an overall conversion efficiency of 4.42%, which was 47% higher than that attained by ZnONP-based cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

RAVIS: Resource Forecast and Ramp Visualization for Situational Awareness - An Introduction to the Open-Source Tool and Use Cases

The Resource Forecast and Ramp Visualization for Situational Awareness (RAVIS) is an open-source tool for visualizing variable renewable resource forecasts and ramp alerts for significant up/down ramps in renewable resource and the consequent net-load. The modular dashboard of RAVIS contains configurable panes for viewing- probabilistic time series forecasts, ramp event alerts on the look-ahead timeline, spatially resolved resource sites and forecasts, and system simulation and market clearing data such as transmission lines utilization, nodal prices and available generation flexibility. RAVIS uses a technology suite that is assembled to provide optimum visualization facility while maintaining a wide pool of potential deployment and client environments. The tool is designed to take advantage of web application technologies, open source visualization libraries and tooling. Utilizing this technology will enable deployment in any environment, using any operating system, and is scalable to much higher spatial and temporal scales of visualization. As a prototype of the tool and demonstrating a use case of variable renewable integration, RAVIS currently integrates site-specific solar power forecasts in the California Independent System Operator (CAISO) and Mid-continent ISO (MISO) footprint from the IBM WattSun forecasting platform, and also superimposes market simulation data for CAISO footprint from as in-house NREL market clearing tool. The tool has the ability to alert the viewer for excessive up or down ramps for both individual solar sites as well as regionally aggregated net-load ramps, and alerts can also be qualified with respect to available flexible generation. This report will provide an introduction to the RAVIS tool, and summarize the above mentioned capabilities, typical use cases and possible extensions of the tool. The RAVIS development team believes there are likely to be high economic and reliability benefits of integrating probabilistic forecasts of variable renewables into control center visualizations and improved ramp events situational awareness for system operators and forecasting teams in the ISOs and electric utilities in comparison with their business as usual practices.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Coherency-Constrained Spectral Clustering for Power Network Reduction

This paper presents a methodology for reducing the complexity of large-scale power network models using spectral clustering, aggregation of electrical components, and cost function approximation. Two approaches are explored using unconstrained and constrained spectral clustering to determine areas for effective system reduction. Once the system areas are determined, both loads and generators by type are aggregated, and their new cost function is approximated through polynomial curve-fitting or statistical methods. The performance of reduced networks is evaluated in terms of their ability to follow the true daily cost of the original system over a 24-hour period considering a set of several days. Two test systems are taken as test beds. Application of the methodology to a modified version of the IEEE 39-bus system reduces it from 17 generators to a 4-bus system and 9 generators with about 93% of accuracy. Similarly, the IEEE 118-bus system is reduced from 19 generators to a 3-bus system with three aggregated units achieving over 99% of accuracy. These findings address scalability challenges and enhance accuracy for high and mid-loading level conditions, and by aggregating thermal units with similar cost functions.

42 ENGINEERING↗
DOE OSTI2016

Discerning the Location and Nature of Coke Deposition from Surface to Bulk of Spent Zeolite Catalysts

The nanoscale compositional mapping of fresh HZSM-5 catalyst synthesized using hydrothermal process as well as after just steaming and after ethanol conversion reaction for 72 hours at realistic catalytic conditions was investigated using atom probe tomography. Atom probe tomography permitted direct atomic scale imaging of non-uniform distribution of Al within the HZSM-5 as well as for the first time image the hydrocarbon coking after ethanol reaction. Clear evidences for existence of multiple C-H molecular species which appear to aggregate as clusters within the pores of spent HZSM-5 catalyst materials is provided. Furthermore, these results provide evidence for the ability of atom probe tomography, a powerful 3D characterization tool in interrogating the atomic scale chemistry of zeolite catalyst materials at industrially relevant catalytic conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

1,8-Dihydroxy Naphthalene—A New Building Block for the Self-Assembly with Boronic Acids and 4,4′-Bipyridine to Stable Host–Guest Complexes with Aromatic Hydrocarbons

The new Lewis acid–base adducts of general formula X(nad)B←NC5H4-C5H4N→B(nad)X [nad = 1,8-O2C10H6, X = C6H5 (2c), 3,4,5-F3-C6H2 (2d)] were synthesized in high yields via reactions of 1,8-dihydroxy naphthalene [nadH2] and 4,4′-bipyridine with the aryl boronic acids C6H5B(OH)2 and 3,4,5-F3-C6H2B(OH)2, respectively, and structurally characterized by multi-nuclear NMR spectroscopy and SCXRD. Self-assembled H-shaped Lewis acid–base adduct 2d proved to be effective in forming thermally stable host–guest complexes, 2d × solvent, with aromatic hydrocarbon solvents such as benzene, toluene, mesitylene, aniline, and m-, p-, and o-xylene. Crystallographic analysis of these solvent adducts revealed host–guest interactions to primarily occur via π···π contacts between the 4,4′-bipyridyl linker and the aromatic solvents, resulting in the formation of 1:1 and 1:2 host–guest complexes. Thermogravimetric analysis of the isolated complexes 2d × solvent revealed their high thermal stability with peak temperatures associated with the loss of solvent ranging from 122 to 147 °C. 2d, when self-assembled in an equimolar mixture of m-, p-, and o-xylene (1:1:1), preferentially binds to o-xylene. Collectively, these results demonstrate the ability of 1,8-dihydroxy naphthalene to serve as an effective building block in the selective self-assembly to supramolecular aggregates through dative covalent N→B bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Label Assist: Personalized Travel Models for Longitudinal Data Collection

Understanding travel behavior is crucial to transportation decarbonization. OpenPATH is an open-source mobility platform which collects and analyzes human travel behavior at the individual level. The mobile application passively senses trips and prompts users to label them. However, users find the labeling process burdensome; less than half the trips are typically labeled, making much of the data unusable in aggregate analyses of mobility patterns. Prior work has addressed the response fatigue challenge through automated mode inference using sensor data, but sensors cannot capture all aspects of travel behavior. We explore an alternative approach in which we leverage prior user input to predict travel choices in novel trips. We first explore trip clustering methods and develop a novel two-step pipeline using DBSCAN and SVMs to extract realistic geospatial clusters. We then propose two strategies to predict trip labels: (i) clustering trips and extrapolating labels for similar trips, and (ii) random forest classification. The random forest approach is able to achieve - $70-80% accuracy (purpose: 72%, mode: 79%, replaced mode: 81%). These novel approaches to trip classification allow us to increase the rate of user labeling by suggesting predicted labels to be verified by the user. Unlabeled trips can also contribute to aggregate analyses, using label predictions and their associated confidences as a substitute. While there exist other travel survey apps with the ability to infer travel choices, to our knowledge, this is the first paper to describe such a supervised system and rigorously evaluate it.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2019

Power of Ensemble Diversity and Randomization for Energy Aggregation

Abstract We study an ensemble of diverse (inhomogeneous) thermostatically controlled loads aggregated to provide the demand response (DR) services in a district-level energy system. Each load in the ensemble is assumed to be equipped with a random number generator switching heating/cooling on or off with a Poisson rate, r , when the load leaves the comfort zone. Ensemble diversity is modeled through inhomogeneity/disorder in the deterministic dynamics of loads. Approached from the standpoint of statistical physics, the ensemble represents a non-equilibrium system driven away from its natural steady state by the DR. The ability of the ensemble to recover by mixing faster to the steady state after its DR’s use is advantageous. The trade-off between the level of the aggregator’s control, commanding the devices to lower the rate r , and the phase-space-oscillatory deterministic dynamics is analyzed. Then, we study the effect of the load diversity, investigating four different disorder probability distributions (DPDs) ranging from the case of the Gaussian DPD to the case of the uniform with finite support DPD. We show that stronger regularity of the DPD results in faster mixing, which is similar to the Landau damping in plasma physics. Our theoretical analysis is supported by extensive numerical validation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

A composite approach towards a complete model of the myosin rod

Sarcomeric myosins have the remarkable ability to form regular bipolar thick filaments that, together with actin thin filaments, constitute the fundamental contractile unit of skeletal and cardiac muscle. This has been established for over 50 years and yet a molecular model for the thick filament has not been attained. In part this is due to the lack of a detailed molecular model for the coiled–coil that constitutes the myosin rod. The ability to self–assemble resides in the C–terminal section of myosin known as light meromyosin (LMM) which exhibits strong salt–dependent aggregation that has inhibited structural studies. Here we evaluate the feasibility of generating a complete model for the myosin rod by combining overlapping structures of five sections of coiled–coil covering 164 amino acid residues which constitute 20% of LMM. Each section contains ~7–9 heptads of myosin. The problem of aggregation was overcome by incorporating the globular folding domains, Gp7 and Xrcc4 which enhance crystallization. The effect of these domains on the stability and conformation of the myosin rod was examined through biophysical studies and overlapping structures. In addition, a computational approach was developed to combine the sections into a contiguous model. The structures were aligned, trimmed to form a contiguous model, and simulated for >700 ns to remove the discontinuities and achieve an equilibrated conformation that represents the native state. As a result, this experimental and computational strategy lays the foundation for building a model for the entire myosin rod.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Improving in situ liquid SEM imaging of particles

This work presents in situ imaging of synthesized boehmite (γ-AlOOH) particles ranging from 20 to 100 nm, suspended in liquid, in a vacuum compatible microfluidic sample holder using a scanning electron microscopy (SEM) under the high vacuum mode and highlights the advantage of in situ liquid imaging of colloids. Nanometer-sized boehmite particles in high-level radioactive wastes at the Hanford site are known to be difficult to dissolve and cause rheological problems for processing in the nuclear waste treatment plant. Therefore, it is important to characterize boehmite particles and understand how they form aggregates in the liquid state. Several technical advancements are made to optimize in situ liquid SEM chemical imaging resulting in the improved ability to obtain secondary electron (SE), backscattered electron (BSE) images, and energy dispersive X-ray spectroscopy (EDX) spectra. Moreover, our results show mixed particles could be studied and identified based on the particle shape and elemental composition using in situ SEM imaging and EDX. Thus, we provide a new and improved approach to observe the evolution of particle dispersion and stability in liquid under conditions similar to those in the waste tank.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging

When layers of van der Waals materials are deposited via exfoliation or viscoelastic stamping, nanobubbles are sometimes created from aggregated trapped fluids. Though they can be considered a nuisance, nanobubbles have attracted scientific interest in their own right owing to their ability to generate large in-plane strain gradients that lead to rich optoelectronic phenomena, especially in the semiconducting transition metal dichalcogenides. Determination of the strain within the nanobubbles, which is crucial to understanding these effects, can be approximated using elasticity theory. However, the Föppl–von Kármán equations that describe strain in a distorted thin plate are highly nonlinear and often necessitate assuming circular symmetry to achieve an analytical solution. Here, we present an easily implemented numerical method to solve for strain tensors of nanobubbles with arbitrary symmetry in 2D crystals. The method only requires topographic information from atomic force microscopy and the Poisson ratio of the 2D material. We verify that this method reproduces the strain for circularly symmetric nanobubbles that have known analytical solutions. Finally, we use the method to reproduce the Grüneisen parameter of the E' mode for 1L-WS2 nanobubbles on template-stripped Au by comparing the derived strain with measured Raman shifts from tip-enhanced Raman spectroscopy, demonstrating the utility of our method for estimating localized strain in 2D crystals.

2D materials↗
DOE OSTI2023

Temperature-based reactive flow model for TATB plastic bonded explosives

A new reactive flow model is presented for TATB-based plastic bonded explosives, applicable to shock initiation and detonation problems of differing initial temperature. Temperature disequilibrium is assumed between unreacted explosive, material in the vicinity of compressed defects (called hot spots), and detonation products. The model incorporates temperature-dependent decomposition reaction rates. Arrhenius model parameters were derived from subscale quantum-based molecular dynamics simulations of shock-induced TATB decomposition. Further, a model of detonation carbon aggregation is incorporated, describing the late-time slow release of energy inherent to detonation in TATB-based materials. The predictive ability of the model in the shock initiation regime is tested against recent thin pulse experiments on PBX 9502. Here, the model is found to perform equally well in predicting the size effect curve of ambient, cold, and hot PBX 9502 rate sticks.

Chemistry - Chemical explosives↗
DOE OSTI2017

Formation of Polymeric Nanocubes by Self-Assembly and Crystallization of Dithiolane-Containing Triblock Copolymers

Template–free fabrication of non–spherical polymeric nanoparticles is desirable for various applications, but has had limited success owing to thermodynamic favorability of sphere formation. Herein we present a simple way to prepare cubic nanoparticles of block copolymers by self–assembly from aqueous solutions at room temperature. Nanocubes with edges of 40–200 nm are formed spontaneously on different surfaces upon water evaporation from micellar solutions of triblock copolymers containing a central poly(ethylene oxide) block and terminal trimethylene carbonate/dithiolane blocks. These polymers self–assemble into 28±5 nm micelles in water. Upon drying, micelle aggregation and a kinetically controlled crystallization of central blocks evidently induce solid cubic particle formation. An approach for preserving the structures of these cubes in water by thiol– or photo–induced crosslinking was developed. In conclusion, the ability to solubilize a model hydrophobic drug, curcumin, was also explored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Self-assembling supramolecular systems of different symmetry formed by wedged macromolecular dendrons

The main stages of the self-assembling of supramolecular ensembles have been revealed by studying different functional wedged macromolecules: polymethacrylates with tapered side chains based on gallic acid, their macromonomers, and salts of 2,3,4- and 3,4,5-tris(dodecyloxy)benzenesulphonic acid. The first stage is the formation of individual supramolecular aggregates (long cylinders or spherical micelles) due to the weak noncovalent interactions of mesogenic groups and the subsequent ordering in these aggregates, which is accompanied by a decrease in the free energy of the system. Supramolecular aggregates, in turn, form 2D or 3D lattices. The shape of supramolecular aggregates and its change with temperature are delicate functions of the mesogen chemical structure; this circumstance makes it possible to rationally design complex self-assembling systems with the ability to respond smartly to external stimuli. X-ray diffraction analysis allows one to study the structure of supramolecular systems with different degrees of order, determine the type of mesophases formed by these systems, and reveal the phase behavior of the material. Particular attention has been paid to the method for reconstruction of electron density distribution from the relative reflection intensity. The application of a suite of experimental methods, including wide- and small-angle X-ray diffraction, molecular modeling, differential scanning calorimetry, and polarization optical microscopy, allows one to establish the relationship between the shape of the structural unit (molecule or molecular aggregate), the nature of the interaction, and the phase behavior of the material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗