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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Preliminary Evidence of Gas-Phase Water Splitting on Holmium Nitrogen Oxide Clusters

Preliminary Evidence of Gas-Phase Water Splitting on Holmium Nitrogen Oxide Clusters Christopher A. Zarzana1, Makayla R. Baxter , Introduction: Molecular hydrogen is a potential energy carrier that could be used to help implement a clean energy economy if it is generated from splitting of water. Improvements in the efficiencies of water-splitting electrolyzers relies on development of novel materials with enhanced performance. However, research in this area is slowed due to underdeveloped understanding of the mechanisms of device performance due to challenges interrogating the fundamental chemical reactions at play in bulk materials. Studies of the intrinsic reactivity of clusters that are representative of the reactive sites of these materials can increase understanding of the fundamental reaction mechanisms involved in hydrogen production, allowing for more efficient development of new water-splitting materials. Methods: Holmium tetranitrato ([Ho(NO3)4]-) clusters were generated in gas-phase using the electrospray ionization source of a Bruker (Billerica, MA, USA) micrOTOF-Q II quadrupole time-of-flight mass spectrometer. Spray solutions consisted of aqueous holmium (Ho) nitrate solutions (at nominally 3 mM) diluted to 30 µM in acetonitrile. The holmium (Ho) tetranitrato clusters were isolated using the quadrupole and were subsequently activated and allowed to react with background water in the collision cell. High resolution, high mass accuracy spectra were recorded using the time-of-flight. Mass accuracy was ensured using external calibration with Agilent (Santa Clara, CA, USA) ESI-L Low Concentration tuning mix. Preliminary data: Collisional activation of the holmium tetranitrato complexes ([Ln(NO3)4]-) resulted in an expected series of ions resulting from the loss of ·NO and ·NO2. This included an ion at m/z = 382.885 assigned as [HoO2(NO3)3]- (theoretical m/z=382.884, error=-1.2 ppm), resulting from loss of ·NO, and an ion at m/z=366.890 assigned as [HoO(NO3)3]- (theorical m/z=366.889, error=-1.8 ppm), resulting from loss of ·NO2. Additional ions were detected that would result from more complicated losses from [Ho(NO3)4]-, including ions at m/z=320.898 assigned as [HoO2(NO3)2]- (theoretical m/z=320.896, error=-4.9 ppm), at m/z=304.904 assigned as [HoO(NO3)2]- (theoretical m/z=304.901, error=-8.1 ppm, very low signal), and at m/z=288.908 assigned as [Ho(NO3)2]- (theoretical m/z=288.907, error=-3.4 ppm). This ion series would arise from loss of some combination of ·NO, ·NO2, and ·NO3, although it is not known whether these losses occur sequentially (e.g. loss of ·NO and ·NO3 to yield [HoO2(NO3)2]-) or as a single species (e.g. direct loss of N2O4). These ions were accompanied by a complementary series representing addition of a single water molecule. This included an ion at m/z=338.908 assigned as [HoO2(NO3)2H2O]- (theoretical m/z=338.907, error=-4.1 ppm), an ion at m/z=322.912 assigned as [HoO(NO3)2H2O]- (theoretical m/z=322.912, error=1.2 ppm), and an ion at m/z=306.918 assigned as [Ho(NO3)2H2O]-, (theoretical m/z=306.918, error=-3.7 ppm). An additional hydrated ion was observed at m/z=276.921 assigned as [HoO2(NO3) H2O]- (theoretical m/z=276.919, error=-7.3 ppm), although corresponding dehydrated ion was not observed. An additional ion was observed at m/z=367.898 that has been assigned as [Ho(NO3)3OH]- (theoretical m/z=367.897, error=-2.5 ppm). It is hypothesized that this ion arises from addition of water to [Ho(NO3)3]- followed by elimination of a hydrogen radical. Neither [Ho(NO3)3]- nor [Ho(NO3)3H2O]- were detected, suggesting that, if the hypothesis is correct, addition of water to [Ho(NO3)3]- and its subsequent splitting is rapid. Elimination of HNO3 from [Ho(NO3)4H2O]- could also yield [Ho(NO3)3OH]-; however, no [Ho(NO3)4H2O]- ions were observed. Novelty: Potential evidence of water splitting on gas-phase lanthanide clusters offers a way to study the intrinsic reactivity of hydrogen-generation materials.

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

Low thermal inertia thermal barrier coatings for spark ignition engines: An experimental study

Application of thermal barrier coatings in spark ignition engines have historically been avoided due to the knock penalty associated with higher surface temperatures induced by the ceramic layer. However, advances in low thermal inertia coatings (i.e. temperature swing coatings) that combine low thermal conductivity with low volumetric heat capacity can prevent excessively high surface temperatures during the intake stroke and reduce or avoid knock while improving performance and efficiency. In this study, a novel coating material was tested in a low compression ratio spark ignition engine to evaluate the performance of an advanced low thermal inertia coating during steady and cold-start conditions. A total of four pistons with this novel material was tested, with an additional piston coated with gadolinium zirconate. Spark timing sweeps demonstrated a maximum 0.8% relative thermal efficiency gain with a thin coating of the novel material. Here, the novel material coated above 200-microns showed a deterioration in performance and efficiency due to charge heating increasing knock propensity. Cold-start tests demonstrated that charge heating is beneficial for reducing unburned hydrocarbons and particle matter emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Enabling thermal energy storage in structural cementitious composites with a novel phase change material microcapsule featuring an inorganic shell and a bio-inspired silica coating

Phase change material (PCM) microcapsules offer a promising approach for integrating PCM into building materials for efficient thermal energy storage. Here, this study presents the development of a novel PCM microcapsule specifically designed for incorporation into cementitious materials. The microcapsule consists of a low-cost PCM core derived from vegetable oil by-products and a durable inorganic shell made from cenosphere, a hollow fly ash generated from coal burning power plants. A novel process is developed to apply a silica coating to these cenosphere-based PCM microcapsules (CPCM), resulting in bioinspired-silica-coated CPCM microcapsules (BCPCM). This coating process draws inspiration from marine microorganism-based silica production and utilizes low-cost sodium silicate as a precursor, enabling eco-friendly and cost-effective manufacturing at ambient temperature and mild pH conditions. The morphology, chemical stability, and thermal properties of the BCPCM along with its thermo-mechanical performance in cementitious composites were comprehensively analyzed. Experimental results demonstrate successful silica deposition on BCPCM, leading to enhanced latent heat properties of the produced BCPCM. With the silica coating, BCPCM exhibits a 50 °C delay in thermal decomposition compared to CPCM, enhancing fire resistance and preventing premature PCM leakage of the microcapsule. The bioinspired silica coating effectively restores over 10% of the strength loss for each percent increase in CPCM incorporated into the mortar. The thermal performance experiments reveal that increasing the BCPCM content reduces temperature peaks and rates of temperature increase, indicating an improved capacity for thermal energy storage. This new PCM microcapsule provides a cost-effective solution to integrate thermal energy storage to cementitious material, as evidenced that over 30% of aggregates (in volume) can be replaced by the microcapsule without a drastic loss of strength.

25 ENERGY STORAGE↗
DOE OSTI2020

Energy Frontier Research in Extreme Environments (EFree)

The mission of EFree has been to accelerate the discovery and synthesis of new energy materials using extreme conditions. EFree has addressed specific knowledge gaps in the discovery of paradigm-shifting, transformative energy materials. The Center targeted three focus areas, Revolutionary Energy Transport Materials, Advanced Structural Materials and Novel Energy Conversion Materials using a system of Center-wide Projects that fall within each of these focus areas. EFree scientists studied materials under extreme conditions to deepen the understanding of materials behavior, enabling new materials to be discovered and ultimately produced by design for practical use at ambient conditions. In addition, EFree supported a range of exploratory projects as feasibility studies for Center-wide projects as well as technical developments that supported these scientific efforts. Over the period of performance, the Center made significant advancements across all three focus areas. This report summarizes key results from the Center and highlights the most important accomplishments including the discovery of near-room-temperature superconductivity, novel diamond-like carbon nanothread materials and new ‘exotic’ semiconductors.

08 HYDROGEN↗
DOE OSTI2022

Co-Free Cathode Materials and Their Novel Architectures

To enable cobalt-free LiNi 0.5 Mn 1.5 O 4 (LNMO) electrode and novel electrolyte formulation for use in next-generation Li-ion batteries (LIB) capable of high energy density, long cycle life and low cost, several methods were developed throughout this project. To enhance the performance of LNMO, Fe-doping on LNMO, laser treatment and atomic layer deposition (ALD) were adopted. Moreover, dry electrode method has successfully helped to fabricate ultra-high loading LNMO with stable performance. The improvement at anode side includes ALD-coating as well as pre-lithiation of graphite anode. In the novel electrolyte development, it was found that all-fluorinated electrolyte with appropriate additives can effectively extend both cycle and calendar life of LNMO full cells at practical loadings. Additional diagnosis of LNMO full cells showed that different types of carbon and porosity of separator play a critical role in the success of LNMO’s high voltage operation. The combined effort throughout the project pushed forward the understanding and commercialization of LNMO at practical level.

25 ENERGY STORAGE↗
DOE OSTI2023

Identification of novel organic polar materials: A machine learning study with importance sampling

Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to realize the full potential of polar polymer and molecular crystals for modern technological applications, it is paramount to assemble and evaluate all the available data for such compounds, identifying descriptors that could be associated with an emergence of ferroelectricity. In this paper, we utilized data-driven approaches to judiciously shortlist candidate materials from a wide chemical space that could possess ferroelectric functionalities. A machine learning study with importance sampling was employed to address the challenge of having a limited amount of available data on already-known organic ferroelectrics. Sets of molecular- and crystal-level descriptors were combined with a Random Forest Regression algorithm in order to predict the spontaneous polarization of the shortlisted compounds. First-principles simulations were performed to further validate the predictions obtained from the machine learning model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mitigation of ventilation air methane (VAM) using novel methanotrophic coating materials: a technical analysis

Abstract Ventilation air methane (VAM) is a potent greenhouse gas source originating from geological wells, current and extinct mineshafts and other terrestrial conduits venting methane to the atmosphere, contributing to global methane emissions and disproportionate warming potential. Herein, we introduce the concept of the methanotrophic material as an engineering solution. Such materials should be capable of converting methane at ambient temperatures and pressures to a binder product, capturing and permanently sequestering the methane while simultaneously restricting its further emission. While such materials are currently under research development, this goal is supported and facilities by the mathematical framework, introduced and used herein, to evaluate the ability to convert methane, using currently published activity data. We include a case study of the conversion of a characteristic stream of VAM (0.6% methane in air, 1.7 × 10 8 l hr −1 equivalent to 100 000 standard cubic feet per minute). We show that when appropriately designed, such systems require a surface coverage of less than 1000 m of mine tunnel length (equivalent to 20 000 m 2 areal coverage) in order to reduce the methane emission from this stream by over 99%. Finally, we highlight formaldehyde as a reactive intermediate of methane oxidation which may itself be incorporated into these coating materials. As a component of binders and polymers already used ubiquitously in commercial products, this intermediate ultimately allows these systems to sequester the carbon from methane in a stable and solid form. The results presented here are easily extended to the treatment of other methane streams—either more concentrated or dilute—and the results herein will guide the design and development of a new class of carbon-negative materials.

Environmental Sciences & Ecology↗
DOE OSTI2022

Novel Harsh Environment Materials and Fabrication Techniques for Wireless Sensor Applications (Final Report)

The overarching goal of this project is to establish a center of excellence program at the University of Maine that is focused on Harsh Environmental Materials and Fabrication Techniques for Wireless Sensor Applications. UMaine is well-positioned to build on previous successes in the areas of materials science research and sensor engineering. Since 1980, the Laboratory for Surface Science & Technology (LASST) has been a very successful interdisciplinary UMaine research center with a well-established infrastructure to investigate surfaces, interfaces, thin films, and micro/nano-fabrication. This infrastructure established through NSF, DOE, DOD, NASA, the State of Maine, and industry includes (i) a 3,500 ft2 clean room with nano/microfabrication and photolithography instrumentation, (ii) thin film synthesis, processing and characterization, (iii) surface and thin film analytical chemistry tools, and (iv) device packaging, electronic testing, wireless devices, system fabrication, and sensor test facilities. This strong foundation is the basis for a planned significant growth in R&D capacity currently underway. To that end, since the start of this project in the Fall of 2019, LASST has undergone a transition to become a new interdisciplinary center at UMaine, named the Frontier Institute for Research in Sensor Technologies (FIRST). This new focus represents a commitment and investment by UMaine that aligns with the proposed DOE-EPSCoR theme, capitalizing on the state-of-the-art instrumentation to form an energized group of faculty and students pursuing advances in sensor materials, devices, and applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Miniaturize the Redox Flow Battery for Accelerated Materials Discovery and Development

Redox flow batteries are a promising technology for grid-scale energy storage. The aqueous organic redox flow battery is of particular interest for its potentially low material cost and sustainability. Developing novel organic active material for flow battery electrolytes typically entails molecular engineering toward desired properties, necessitating organic synthesis. In a research laboratory setting, the synthesis of specifically designed organic molecules featuring targeted functional groups is time and resources intensive. In the past, synthesizing materials required for battery testing has often required gram-scale production, presenting considerable constraints on the pace of novel organic material discovery. In this report, we introduce a miniaturized cell design that mandates only milligram-scale material synthesis while yielding testing outcomes equivalent or superior to those reported with other commercially available or homemade flow cells in the literature. The test results under various pH conditions validate the scale-down strategy to accelerate the flow battery material discovery and development using the newly designed mini cell. This approach offers researchers an efficient means to notably reduce the time and resources required to develop novel materials for flow batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Simulations of frustrated Ising Hamiltonians using quantum approximate optimization

Novel magnetic materials are important for future technological advances. Theoretical and numerical calculations of ground-state properties are essential in understanding these materials, however, computational complexity limits conventional methods for studying these states. Here we investigate an alternative approach to preparing materials ground states using the quantum approximate optimization algorithm (QAOA) on near-term quantum computers. We study classical Ising spin models on unit cells of square, Shastry-Sutherland and triangular lattices, with varying field amplitudes and couplings in the material Hamiltonian. We find relationships between the theoretical QAOA success probability and the structure of the ground state, indicating that only a modest number of measurements (≲100) are needed to find the ground state of our nine-spin Hamiltonians, even for parameters leading to frustrated magnetism. We further demonstrate the approach in calculations on a trapped-ion quantum computer and succeed in recovering each ground state of the Shastry-Sutherland unit cell with probabilities close to ideal theoretical values. The results demonstrate the viability of QAOA for materials ground state preparation in the frustrated Ising limit, giving important first steps towards larger sizes and more complex Hamiltonians where quantum computational advantage may prove essential in developing a systematic understanding of novel materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Novel Blue Phosphorescent Emitter Materials for OLED Lighting (Phase 1 FY2019 Final Technical Report)

Research carried out under the DOE SBIR Phase I project has resulted in the identification of novel blue emitter materials that have application for OLED lighting. The materials demonstrate the capability to produce blue light when incorporated in thin-films which are useful for OLED lighting. The technology offers the potential to combine high efficiency, operational stability suitable for commercial application and lower manufacturing cost. The materials are also considered scalable for manufacturing/commercialization operations. Discovery of efficient and operationally stable blue emitters that are scalable represent a long-standing challenge for the advancement of OLED lighting.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Operando Calorimetric Measurements for Activated Carbon Electrodes in Ionic Liquid Electrolytes under Large Potential Windows

This study aims to investigate the effect of the potential window on heat generation in carbon-based electrical double layer capacitors (EDLCs) with ionic-liquid (IL)-based electrolytes using in operando calorimetry. The EDLCs consisted of two identical activated-carbon electrodes with either neat 1-butyl-1-methylpyrrolidinium bis(trifluoromethane-sulfonyl)imide ([Pyr 14 ][TFSI]) electrolyte or 1.0 m [Pyr 14 ][TFSI] in propylene carbonate (PC) as electrolyte. The instantaneous heat generation rate at each electrode was measured under galvanostatic cycling for different potential windows ranging from 1 to 4 V. First, the heat generation rates at the positive and negative electrodes differed significantly in neat IL owing to the differences in the ion sizes and diffusion coefficients. However, these differences were minimized when the IL was diluted in PC. Second, for EDLC in neat [Pyr 14 ][TFSI] at high potential window (4 V), a pronounced endothermic peak was observed at the beginning of the charging step at the positive electrode owing to TFSI - intercalation in the activated carbon. On the other hand, for EDLC in 1.0 m [Pyr 14 ][TFSI] in PC at potential window above 3 V, an endothermic peak was observed only at the negative electrode owing to the decomposition of PC. Third, for both neat and diluted [Pyr 14 ][TFSI] electrolytes, the irreversible heat generation rate increased with increasing potential window and exceeded Joule heating. This was attributed to the effect of potential-dependent charge redistribution resistance. Additionally, a further increase in the irreversible heat generation rate was observed for the largest potential windows owing to the degradation of the PC solvent. Finally, for both types of electrolyte, the reversible heat generation rate increased with increasing potential window because of the increase in the amount of ion adsorbed/desorbed at the electrode/electrolyte interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗