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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A case study of high-temperature polyetherimide film capacitor fabrication

Capacitors, as the basic building block of power electronics and electrical systems, are the major constraint of the increasingly integrated power systems that require new capable polymer dielectric films operating at higher temperatures >125 °C. Despite tremendous research efforts on the lab scale, there remains a considerable barrier and knowledge basis for converting polymeric films to functioning capacitors desired in actual applications. Here, the authors tackled the polyetherimide (PEI) film scale up issues and developed various engineering processes for film de-wrinkling, optimal metallization, static elimination, and capacitor fabrication improvement. The authors discovered various fabrication challenges such as the electrostatic charge, metallization scheme, winding tension, and end electrode disconnects. To fabricate a high yield of PEI capacitor bobbins, it is necessary to utilize static eliminators (radioactive ionizers), moderately thick aluminum metallization (15–30 Ω/sq), and winding tension (60–100 g). It is also effective to evaluate capacitance, dielectric loss, equivalent series resistance, and thermal cycling stability of capacitors. This work sheds some light on converting PEI films and other polymeric films to capacitors on a scale up fabrication effort. The practical learning from film handling to capacitor fabrication in this work provided the necessary knowledge for manufacturing high-temperature polar film capacitors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A review of neutronics and thermal hydraulics–based screening methods applied to accelerated nuclear fuel qualification

This paper reviews the state-of-the-art engineering approach for using thermal hydraulic (TH) and neutronics modeling and simulation (M&S) tools to perform rapid screening studies of novel nuclear fuel concepts within the context of accelerated fuel qualification. Global research efforts have introduced nuclear fuel and material concepts that mark a significant departure from traditional reactor materials. The number of new technologies being considered for development for light water reactors and advanced reactor types has created the need for an accelerated fuel qualification procedure. A key component of this procedure is the rapid identification of the most promising fuel concepts using computational screening studies. Advanced TH and neutronic M&S tools should be leveraged to efficiently determine whether the reactor performance and safety characteristics of a given concept warrant additional studies or whether the concept requires modification or elimination. This paper reviews best practices for performing these TH and neutronics screening studies at various stages during a fuel concept's progression through the qualification procedure. The motivation behind standardizing this approach is to minimize time and resources spent on qualification activities for fuel concepts that could be quickly refined or eliminated from consideration based on their reactor physics and TH characteristics. Adoption of this screening procedure—which focuses primarily on nuclear fuels but may be applicable to other reactor materials—will also help accelerate new material qualification by generating boundary conditions crucial to fuel performance evaluations and highlighting needed areas of separate effects experimentation. This article reviews the motivation behind the introduction of novel nuclear fuel concepts, provides incentive for utilizing TH- and neutronics-based screening studies, describes the screening approach and methodology, and includes discussion on how to interpret screening results to provide recommendations for the continued development of a given concept.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Reactor physics characterization of triply periodic minimal surface-based nuclear fuel lattices

Triply periodic minimal surface (TPMS) lattices are receiving substantial attention in numerous engineering fields due to their impressive topology-driven physical characteristics. TPMS lattices are periodic structures of two distinct intertwined volume domains separated by an area-minimizing surface or wall. TPMS lattices have been observed in nature, such as biological membranes, skeletons, block copolymers, sea urchins, butterfly wings, and equipotential surfaces in crystals. Intriguingly, the topology of TPMS lattices can be easily parametrized via level-set equations and thus are heavily numerically and experimentally studied. Here, a significant research effort is currently applying TPMS lattices for heat exchangers and sinks. This paper extends TPMS lattice applications to nuclear reactor fuel designs, with a focus on identifying relevant TPMS geometric parameters controlling neutronics characteristics, such as reactivity, neutron spectrum, and heat removal properties. We found that fuel surface-area-to-volume ratios for TPMS lattices can be two orders of magnitude larger than current cylindrical fuel rods. Further, the selected TPMS lattice and its implicit equation, the unit cell pitch, wall thickness, and structure porosity are design parameters enabling neutronics optimization for both thermal and fast spectrum configurations, paving the way for exceptionally compact and dense nuclear core concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

High performance polymers for oil and gas applications

Proper material selection has been one of the most important aspects in the design of chemical process equipment. In particular, the oil and gas industry has transitioned from using metals to non-metals (e.g. advanced and high performance polymeric materials) in most of their structural components, coatings, equipment parts, and the like. It is therefore imperative to understand the advantages and limitations of these polymer materials before they can be effectively used for a specific application. This review article aims to provide an overview of the properties, applications, and durability against reactivity and degradation of high performance polymers commonly used in the oil and gas industry. These include polysulfone, polyetherimide, polyphenylene sulfide, polyetheretherketone, fluoropolymers, and other high performance thermosets, elastomers, and polymer nanocomposites. Further, this article covers the current research efforts in improving the properties of high performance polymers and expanding their applications (including 3D printing or additive manufacturing) in the oil and gas industry.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Control-inspired design and power optimization of an active mechanical motion rectifier based power takeoff for wave energy converters

Ocean waves have high energy density and are persistent and predictable. Yet, converting wave energy to a useable form remains challenging. A significant hurdle is the oscillatory nature of waves resulting in the alternating loads, which necessitate the use of rectification at some stage of the energy conversion. This research effort presents a novel design of active mechanical motion rectifier (AMMR) for the power takeoff (PTO), which provides enhanced controllability and better power performance when compared to passive mechanical motion rectifiers (MMR). Inspired by transistors used in synchronous electrical rectifiers, the proposed design uses controllable electromagnetic clutches in the mechanical transmission to allow active engagement-disengagement control; thus, rectifying the oscillatory motion into a unidirectional rotation for high energy conversion efficiency and allowing the generator in unidirectional rotation to control the bidirectional wave capture structure for maximizing the power output. A semi-analytical computational approach is developed to efficiently evaluate the optimal power achieved using the proposed AMMR-based PTO and active control. It is found that the AMMR-based PTO design yields a higher optimal power than the previous passive MMR design across the wave spectrum. The influences of generator inertia and reactive power are discussed. Furthermore, the effects of control parameters on the power output and the optimal trajectories are analyzed. Wave tank tests with the AMMR prototype demonstrated the effectiveness of AMMR based PTO design and validated the numerical analysis.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

A survey of techniques for optimizing transformer inference

Recent years have seen a phenomenal rise in the performance and applications of transformer neural networks. The family of transformer networks, including Bidirectional Encoder Representations from Transformer (BERT), Generative Pretrained Transformer (GPT) and Vision Transformer (ViT), have shown their effectiveness across Natural Language Processing (NLP) and Computer Vision (CV) domains. Transformer-based networks such as ChatGPT have impacted the lives of common men. However, the quest for high predictive performance has led to an exponential increase in transformers' memory and compute footprint. Researchers have proposed techniques to optimize transformer inference at all levels of abstraction. Further, this paper presents a comprehensive survey of techniques for optimizing the inference phase of transformer networks. We survey techniques such as knowledge distillation, pruning, quantization, neural architecture search and lightweight network design at the algorithmic level. We further review hardware-level optimization techniques and the design of novel hardware accelerators for transformers. We summarize the quantitative results on the number of parameters/FLOPs and the accuracy of several models/techniques to showcase the tradeoff exercised by them. We also outline future directions in this rapidly evolving field of research. We believe that this survey will educate both novice and seasoned researchers and also spark a plethora of research efforts in this field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Correlating wavelength dependence in LiMn2O4 cathode photo-accelerated fast charging with deformations in local structure

The growth in electrified transportation has benefited from the massive worldwide research efforts used to discover and improve electrode materials and electrolytes. Nevertheless, lithium-ion batteries still suffer from a slow-charging limitation. Recently, it has been demonstrated that white light illumination of LiMn2O4 provokes faster charging, improving the kinetics of delithiation without the use of nanostructured active materials. In this work, we probe the mechanism of photo-accelerated fast charging and show that Mn d-d electronic transitions occurring under red light illumination are largely responsible for the increased charging rate. It is further demonstrated through X-ray absorption spectroscopy methods that LiMn2O4 Mn-Mn bond distances shorten after d-electron excitation. The shrinkage in the crystal volume beneficially contributes to delithiation kinetics by lowering the resistance to lithium-ion conduction. Advanced materials that can absorb light to modulate their structure may provide us with a new mechanistic pathway to pursue for increasing charge transfer rates.

25 ENERGY STORAGE↗
DOE OSTI2020

A review of the interactions between ceria and H2 and the applications to selective hydrogenation of alkynes

Cerium oxide (ceria) has found a wide variety of applications in catalysis including as a catalyst, a modifier, or a support, largely thanks to its robust redox properties and versatile acid-base function. While it is often utilized for oxidation reactions, ceria has recently attracted intense research interest for its unusual ability to selectively hydrogenate alkynes to alkenes. The intriguing hydrogenation ability of ceria has sparked renewed research efforts to understand how pure ceria works as a hydrogenation catalyst. In this review, recent advances in both experimental and computational studies of ceria are summarized, focusing on the interaction of ceria with H 2 and in hydrogenation reactions. Significant insights from various studies including in situ spectroscopy/microscopy and theoretic modeling of ceria in hydrogen-involved reactions are discussed, which shed light on the origin of the hydrogenation ability of ceria and the reaction mechanisms involved in ceria-catalyzed alkyne hydrogenation. Ways to further improve both the mechanistic understanding and catalytic performance of ceria-based materials for hydrogenation reactions are proposed at the end in the summary and outlook section.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Molecular Specificity and Proton Transfer Mechanisms in Aerosol Prenucleation Clusters Relevant to New Particle Formation

Atmospheric aerosol particles influence Earth’s radiative energy balance and cloud properties either directly through interacting with the solar radiation or indirectly through acting as cloud condensation nuclei (CCN), thus impacting Earth’s climate change, air quality, and human health. Regarding both the important scientific and overarching practical implications of aerosols, the past two decades have seen an extensive research effort, with emphasis on the chemical compositions and underlying mechanisms of aerosol formation. New particle formation (NPF) has been recognized as an important pathway, contributing up to 50% of atmospheric aerosols. Nowadays, the general consensus in NPF is that it proceeds via two distinct stages—the nucleation from gaseous precursors to form critical nuclei of sub-1–2 nanometer size, and the subsequent growth into large particles. However, a fundamental understanding of both the NPF process and the molecular-level characterization of the critical size aerosol clusters is still largely missing, hampering the development of reliable and predictive aerosol nucleation and climate models.

Hou, Gao-Lei↗
DOE OSTI2022

Flexible 2D Boron Imidazolate Framework for Polysulfide Adsorption in Lithium–Sulfur Batteries

We report the "polysulfide shuttle," a process initiated by the dissolution of polysulfides, is recognized to be one of the major failure mechanisms of lithium-sulfur (Li-S) batteries. Much research effort has been dedicated toward efficient cathode additives and host materials to suppress the leaching of polysulfide species. Herein, we report a new 2D metal-organic framework constituted by a tritopic ligand, boron imidazolate ([BH(Im) 3 ] - , Im = imidazole), and Co 2+ ions for lithium polysulfide adsorption. The cobalt imidazolate framework (CoN 6 -BIF) contains octahedrally coordinated Co centers that form two-dimensional layers in the a,b plane. Composite cathodes containing CoN 6 -BIF exhibited high sulfur utilization and capacity retention, resulting in improved specific capacity and cycle life compared to sulfur/carbon controls. Density functional theory (DFT) calculations suggest that CoN 6 -BIF linkers are rotationally flexible, allowing the framework to accommodate polysulfide in the expanded pores. This unusual property of BIFs opens up new avenues for exploring flexible metal-organic frameworks (MOFs) and their applications to energy storage.

25 ENERGY STORAGE↗
DOE OSTI2026

First-Principles Evaluation of Proton Hopping in Tetrahedral Oxide Motifs

Proton-conducting oxides (PCOs) are important materials used as ionic conductors for energy conversion technologies. Existing research efforts on PCO optimization and discovery generally focus on complex perovskite-based oxides that require doping and alloying to engineer oxygen deficiency and high proton conductivity. However, the variety of chemical compositions and coordination environments in oxides poses challenges for efficient materials design. In this computational study, we construct a database of simplified motifs to elucidate the relationship between fundamental materials chemistry and proton kinetics. Specifically, we focus on the zincblende crystal structure as a proxy for tetrahedral metal–oxide (M–O) coordination environments. We systematically quantified the effects of cation type, oxidation states, and M–O bond lengths on the proton hopping barrier, and found that strong M–O bonds and metal cations with large and variable oxidation states (e.g., Mo 6+ , V 5+ ) lead to smaller proton hopping barriers. By mapping the candidate cations and their preferred bond geometries onto materials databases such as the Inorganic Crystal Structure Database (ICSD) and Materials Project, we identified real materials containing the corresponding metal–oxide units. In general, we observed good agreement between the calculated proton hopping barriers obtained in real crystal structures and those predicted by our motif database. We also discuss the limitations of our model and possible future extensions to improve its predictive capabilities. Overall, our model provides a first step for the rational design and quick screening of energy-efficient PCOs.

organic↗
DOE OSTI2020

Catalytic N 2 -to-NH 3 (or -N 2 H 4 ) Conversion by Well-Defined Molecular Coordination Complexes

Nitrogen fixation, the six-electron/six-proton reduction of N 2 , to give NH 3 , is one of the most challenging and important chemical transformations. Notwithstanding the barriers associated with this reaction, significant progress has been made in developing molecular complexes that reduce N 2 into its bioavailable form, NH 3 . This progress is driven by the dual aims of better understanding biological nitrogenases and improving upon industrial nitrogen fixation. In this review, we highlight both mechanistic understanding of nitrogen fixation that has been developed, as well as advances in yields, efficiencies, and rates that make molecular alternatives to nitrogen fixation increasingly appealing. We begin with a historical discussion of N 2 functionalization chemistry that traverses a timeline of events leading up to the discovery of the first bona fide molecular catalyst system and follow with a comprehensive overview of d-block compounds that have been targeted as catalysts up to and including 2019. Furthermore, we end with a summary of lessons learned from this significant research effort and last offer a discussion of key remaining challenges in the field.

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

Big Data Analysis and Technical Review of Regeneration for Carbon Capture Processes

Carbon capture remains an integral technology to mitigate pollution from one of the most prevalent greenhouse gases. CO 2 desorption/absorbent regeneration for both solid- and liquid-based systems is widely recognized as an energy-intensive and costly process operation. Consequently, tremendous work was devoted towards developing new absorbents and regeneration processes to promote their economic feasibility for extensive implementation. In this review, we broadly and deeply review more than 10,000 papers and extract the hidden trends of carbon capture and absorbents regeneration in the past few decades, using a novel data-mining analysis technique. We comprehensively analyzed an array of recent absorbent regeneration methods utilized in post-combustion, pre-combustion, carbon capture from industrial point sources, and direct air carbon capture, with an emphasis on sorbent and solvent-based techniques. In conclusion, advanced regeneration methods in these techniques were illustrated and discussed, followed by recommendations for further research efforts.

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

Enhancing f -Element Separations with ADAAM-EH: The Impact of Phase Modifiers and a DGA Aqueous Complexant

Recent investigations have used a 2-ethylhexyl diamide amine (ADAAM-EH) for Am/Cm separations in combination with N,N,N ',N '-tetraethyldiglycolamide as an aqueous complexant to achieve an unprecedented separation factor of 41. The aim of this research effort is to understand the speciation of trivalent lanthanide (Ln) and actinide (An) ions in the organic phase of an ADAAM-EH extraction system, both with and without phase modifiers (PM) (1-octanol and tri-n-butyl phosphate (TBP)). Leveraging spectroscopic techniques in combination with distribution ratio measurements provides an understanding of organic phase f-element ligand complexation. In the absence of PM, Ln is extracted in a stoichiometric 1:1 [M(ADAAM-EH) 1 (NO 3 ) x (H 2 O) 1 ](NO 3 ) 3-x complex. The addition of 1-octanol at 20 vol % results in multiple species present. One of the species is the same as the no PM case, and the other species results in an increased -OH coordination to the inner sphere, potentially displacing some NO 3 . In the case of TBP, increasing concentration results in additional red-shifted bands in the UV-visible spectra, suggesting the complexation of additional ligands of either ADAAM-EH or TBP. Finally, the new system knowledge obtained by and spectroscopic experiments will provide benchmarking information for computational studies of the inner- and outer-sphere coordination environments of f-element cations and insights into ADAAM-EH adduct formation with PM, like 1-octanol and TBP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗
DOE OSTI2023

Molecular Glue Discovery: Current and Future Approaches

The intracellular interactions of biomolecules can be maneuvered to redirect signaling, reprogram the cell cycle, or decrease infectivity using only a few dozen atoms. Such "molecular glues," which can drive both novel and known interactions between protein partners, represent an enticing therapeutic strategy. Here, we review the methods and approaches that have led to the identification of small-molecule molecular glues. We first classify current FDA-approved molecular glues to facilitate the selection of discovery methods. We then survey two broad discovery method strategies, where we highlight the importance of factors such as experimental conditions, software packages, and genetic tools for success. In conclusion, we hope that this curation of methodologies for directed discovery will inspire diverse research efforts targeting a multitude of human diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Investigation of O( 3 P) Initiated Oxidation Products of 2,3-Dimethylfuran Using Synchrotron Photoionization

Biofuels are an appealing alternative to augment conventional fossil fuels, given that traditional fossil fuels are finite in nature despite being the highest-consumed energy source. Furans have been studied as potential biofuels due to their renewability, high energy density, and ability to both blend with existing fossil fuels and serve as a stand-alone fuel. Although promising, more research efforts on the combustion of furan-based biofuels are needed. Here, in this study, the oxidation of 2,3-dimethylfuran (2,3-DMF) initiated by O( 3 P) was investigated using vacuum-ultraviolet synchrotron radiation from the Advanced Light Source at the Lawrence Berkeley National Laboratory. The reaction was studied at 550 K and 7 Torr. Major reaction products include 3-methyl-3-buten-2-one, 4,5-dimethyl-3(2H)-furanone, and 3-methyl-4-oxo-2(Z)-pentenal, with 3-methyl-3-buten-2-one being the most abundant.

CBS-QB3↗
DOE OSTI2020

Nature of Terminating Hydroxyl Groups and Intercalating Water in Ti 3 C 2 T x MXenes: A Study by 1 H Solid-State NMR and DFT Calculations

Since the discovery of two-dimensional transition metal carbides, referred to as MXenes, research efforts targeted their applications in energy storage, as lithium-ion batteries and supercapacitors. This interest is attributable to MXenes’ large volumetric capacitance, high rate handling capability and stable cycling performance, which largely rely on surface chemistry provided by the terminating groups, such as -OH, -O, and -F. However, the atomic-scale characterization of these surface terminations challenges the diffraction methods. Solid-state (SS)NMR spectroscopy, especially 1 H SSNMR, is a promising approach for scrutinizing the surface terminations and the intercalated water in an atomistic-scale, yet only a few SSNMR studies in MXenes have been reported to date offering conflicting results and limited understanding of -OH terminations. Here, we used 1 H SSNMR experiments in concert with the DFT calculations of NMR parameters to identify multiple types of -OH groups, residing on the external and internal surfaces, in a commonly studied MXene, Ti 3 C 2 T x . The study also identifies bulk-like water trapped between the MXene flakes and interfacial water stranded on the surface. Lastly, two-dimensional 1 H -1 H correlation spectra elucidated the water-surface interactions and the mechanism of de-intercalation of water upon annealing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗