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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Classification and computation of extreme events in turbulent combustion

In the design of practical combustion systems, ensuring safety and reliability is an important requirement. For instance, reliably avoiding lean blowout, flame flashback or inlet unstart is critical for ensuring safe operation. Currently, the science of predicting such events is based on prior experience, limited modeling or diagnostic tools and purely statistical approaches. Even though computational and experimental tools for studying combustion devices have vastly advanced in the last three decades, the analysis of such failure events has not been pursued widely. While the use of data for model development and calibration is being widely accepted, the extension to failure events introduces numerous challenges. In particular, the focus here is on so-called data-poor problems, where the cost of generating data is extremely high and is not easily amenable to existing computational and experimental approaches. Data-poor problems are particularly relevant when related to extreme events (also called anomalous events) that can lead to catastrophic failure of the system. It is argued that transient events that describe such failure can have different causal mechanisms. To develop the scientific inference process, a classification of such problems is used to determine specific modeling paths as well as computational tools needed. Research opportunities in the emerging field of extreme event prediction are highlighted in order to identify critical and immediate needs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Using Facebook to Recruit Urban Participants for Smartphone-Based Travel Surveys

Social media has become an integral part of everyday life for many individuals, serving as a platform to express opinions, share memories and lifestyles, follow news, and adapt to social trends and norms. The wealth of user information and analytics on these platforms has facilitated the development and sale of tailored products and services, benefiting advertisers and researchers seeking survey participants. Social media advertising has demonstrated its effectiveness in reaching hard-to-reach populations. However, transport researchers have yet to capitalise on this potential fully. This paper presents our experience using social media to recruit participants for two smartphone travel surveys conducted in Australia. We demonstrate that social media recruitment and smartphone-based travel surveys are highly effective, adaptable, and can be rapidly deployed in response to research opportunities, such as during the early phase of the COVID-19 pandemic when traditional methods may be less suitable. This approach also holds great potential for travel surveys targeting the general population. This paper shares several lessons from this experiment, including our administrative approach and detailed technical instructions to utilise open-source software tools for conducting smartphone travel surveys like ours. This approach significantly reduces study costs compared to most commercial solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Controlling Structure and Properties of Vapor-Deposited Glasses of Organic Semiconductors: Recent Advances and Challenges

The past decade has seen great progress in manipulating the structure of vapor-deposited glasses of organic semiconductors. Upon varying the substrate temperature during deposition, glasses with a wide range of density and molecular orientation can be prepared from a given molecule. Here, we review recent studies that show the structure of vapor-deposited glasses can be tuned to significantly improve the external quantum efficiency and lifetime of organic light-emitting diodes (OLEDs). We highlight the ability of molecular simulations to reproduce experimentally observed structures, setting the stage for in silico design of vapor-deposited glasses in the coming decade. Finally, we identify research opportunities for improving the properties of organic semiconductors by controlling the structure of vapor-deposited glasses.

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

Pseudoelasticity of SrNi2P2 Micropillar via Double Lattice Collapse and Expansion

The maximum recoverable strain of most crystalline solids is less than 1% because plastic deformation or fracture usually occurs at a small strain. In this work, we show that a SrNi 2 P 2 micropillar exhibits pseudoelasticity with a large maximum recoverable strain of ~14% under uniaxial compression via unique reversible structural transformation, double lattice collapse–expansion that is repeatable under cyclic loading. Its high yield strength (~3.8 ± 0.5 GPa) and large maximum recoverable strain bring out the ultrahigh modulus of resilience (~146 ± 19 MJ/m 3 ), a few orders of magnitude higher than that of most engineering materials. The double lattice collapse–expansion mechanism shows stress–strain behaviors similar to that of conventional shape-memory alloys, such as hysteresis and thermo-mechanical actuation, even though the structural changes involved are completely different. Our work suggests that the discovery of a new class of high-performance ThCr 2 Si 2 -structured materials will open new research opportunities in the field of pseudoelasticity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Oxidative Dehydrogenation of Propane to Propylene with Soft Oxidants via Heterogeneous Catalysis

Oxidative dehydrogenation of propane to propylene can be achieved using conventional, oxygen-assisted dehydrogenation of propane (O 2 –ODHP) or via the use of soft oxidants, such as CO 2 , N 2 O, S-containing compounds, and halogens/halides. The major roles of soft oxidants include inhibiting overoxidation and improving propylene selectivity, which are considered to be current challenges in O 2 -assisted dehydrogenation. For both CO 2 – and N 2 O–ODHP reactions, significant efforts have been devoted to developing redox-active (e.g., chromium, vanadate, iron, etc.), nonredox-type main group metal oxide (e.g., group IIIA, gallium), and other transition metal/metal oxide catalysts (e.g., molybdenum, palladium platinum, rhodium, ruthenium, etc.), as well as zeolite-based catalysts with adjustable acid–base properties, unique pore structures, and topologies. Metal sulfides have shown promising performance in DHP, whereas the development of suitable catalysts has lagged for SO 2 - or S-assisted ODHP. Recently, significant efforts have been focused on homogeneous and heterogeneous ODHP using halogens (e.g., Br 2 , I 2 , Cl 2 , etc.) and hydrogen halides (e.g., HCl and HBr) for the development of facile processes for C 3 H 6 synthesis. This work aims to provide a critical, comprehensive review of recent advances in oxidative dehydrogenation of propane with these soft oxidants, especially highlighting the current state of understanding of the following factors: (i) relationships between composition, structure, and catalytic performance, (ii) effects of the support, acidity, and promoters, (iii) reaction pathway and mechanistic insights, and (iv) the various roles of soft oxidants. Theoretical and computational insights toward understanding reaction mechanisms and catalyst design principles are also covered. Future research opportunities are discussed in terms of catalyst design and synthesis, deactivation and regeneration, reaction mechanisms, and alternative approaches.

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

Understanding the Impact of Lignocellulosic Biomass Variability on the Size Reduction Process: A Review

The importance of size reduction to the commercial deployment of biomass utilization technologies cannot be overemphasized. Size reduction is necessary to create good flowing, easily digestible lignocellulosic biomass. However, inefficiencies and inconsistencies have not been well addressed for the process of size reduction. This has motivated quite a few research studies, some of which have reported the influence of process variables and pretreatment on the size reduction performance as well as the development of novel size reduction equipment and empirical mathematical models. In this Perspective, we present a systematic and critical evaluation of the state of lignocellulosic biomass size reduction research to provide insights for engineers and scientists for future development and investigation. We first briefly discuss the structural biology and failure mode of lignocellulosic biomass. Then, we present a comprehensive, data-driven picture of the interactions among lignocellulosic biomass attributes, size reduction process variables, pretreatment processes, and size reduction process performance (as defined by product characteristics and size reduction energy consumption). The sizing equipment tool wear issues are also summarized. Finally, we highlight some existing gaps and future research opportunities for lignocellulosic biomass size reduction to inform the development of newer technologies that could effectively produce high-value lignocellulosic biomass particles.

09 BIOMASS FUELS↗
DOE OSTI2024

Mechanochemically Enabled Metastable Niobium Tungsten Oxides

Metastable compounds have greatly expanded the synthesizable compositions of solid-state materials and have attracted enormous amounts of attention in recent years. Especially, mechanochemically enabled metastable materials synthesis has been very successful in realizing cation-disordered materials with highly simple crystal structures, such as rock salts. Application of the same strategy for other structural types, especially for non-close-packed structures, is peculiarly underexplored. Niobium tungsten oxides (NbWOs), a class of materials that have been under the spotlight because of their diverse structural varieties and promising electrochemical and thermoelectric properties, are ideally suited to fill such a knowledge gap. In this work, we develop a new series of metastable NbWOs and realize one with a fully cation-disordered structure. Furthermore, we find that metastable NbWOs transform to a cation-disordered cubic structure when applied as a Li-ion battery anode, highlighting an intriguing non-close-packed–close-packed conversion process, as evidenced in various physicochemical characterizations, in terms of diffraction, electronic, and vibrational structures. Lastly, by comparing the cation-disordered NbWO with other trending cation-disordered oxides, we raise a few key structural features for cation disorder and suggest a few possible research opportunities for this field.

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

Enabling pan-repository reanalysis for big data science of public metabolomics data

Public untargeted metabolomics data is a growing resource for metabolite and phenotype discovery; however, accessing and utilizing these data across repositories pose significant challenges. Therefore, here we develop pan-repository universal identifiers and harmonized cross-repository metadata. This ecosystem facilitates discovery by integrating diverse data sources from public repositories including MetaboLights, Metabolomics Workbench, and GNPS/MassIVE. Our approach simplified data handling and unlocks previously inaccessible reanalysis workflows, fostering unmatched research opportunities.

El Abiead, Yasin↗
DOE OSTI2021

Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l ). Here, we present the computational discovery of a large family of 628 thermodynamically stable quaternary chalcogenides, AMM'Q 3 (A = alkali/alkaline earth/post-transition metals; M/M' = transition metals, lanthanides; Q = chalcogens) using high-throughput density functional theory (DFT) calculations. We validate the presence of low κ l in these materials by calculating κ l of several predicted stable compounds using the Peierls–Boltzmann transport equation. Our analysis reveals that the low κ l originates from the presence of either a strong lattice anharmonicity that enhances the phonon-scatterings or rattler cations that lead to multiple scattering channels in their crystal structures. Our thermoelectric calculations indicate that some of the predicted semiconductors may possess high energy conversion efficiency with their figure-of-merits exceeding 1 near 600 K. Our predictions suggest experimental research opportunities in the synthesis and characterization of these stable, low κ l compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity

We design an advanced machine-learning (ML) model based on crystal graph convolutional neural network that is insensitive to volumes (i.e., scale) of the input crystal structures to discover novel quaternary chalcogenides, AMM'Q 3 (A/M/M' = alkali, alkaline earth, post-transition metals, lanthanides, and Q = chalcogens). These compounds are shown to possess ultralow lattice thermal conductivity (κ l ), a desired requirement for thermal-barrier coatings and thermoelectrics. Upon screening the thermodynamic stability of ~1 million compounds using the ML model iteratively and performing density-functional theory (DFT) calculations for a small fraction of compounds, we discover 99 compounds that are validated to be stable in DFT. Taking several DFT-stable compounds, we calculate their κ l using Peierls–Boltzmann transport equation, which reveals ultralow κ l (<2 Wm -1 K -1 at room temperature) due to their soft elasticity and strong phonon anharmonicity. Our work demonstrates the high efficiency of scale-invariant ML model in predicting novel compounds and presents experimental-research opportunities with these new compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Identification of high-dielectric constant compounds from statistical design

Abstract The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with very high dielectric constants (69 < ϵ < 101) and large band gaps (2.9 < E g (eV) < 5.5) obtained by screening materials databases using statistical optimization algorithms aided by artificial neural networks (ANN). Two of these new dielectrics are mixed-anion compounds (Eu 5 SiCl 6 O 4 and HoClO) and are shown to be thermodynamically stable against common semiconductors via phase diagram analysis. We also uncovered four other materials with relatively large dielectric constants (20 < ϵ < 40) and band gaps (2.3 < E g (eV) < 2.7). While the ANN training-data are obtained from the Materials Project, the search-space consists of materials from the Open Quantum Materials Database (OQMD)—demonstrating a successful implementation of cross-database materials design. Overall, we report the dielectric properties of 17 materials calculated using ab initio calculations, that were selected in our design workflow. The dielectric materials with high-dielectric properties predicted in this work open up further experimental research opportunities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Early-Career Reflections: Curiosity Saves the Researcher

Defining your own research questions and working with a clear direction in mind is key to a successful career in academia. Evangelia Spyrou explains how following her thirst for knowledge in her specific area of interest prepared her for when research opportunities arose.

electricity↗
DOE OSTI2020

Probing light-driven quantum materials with ultrafast resonant inelastic X-ray scattering

Abstract Ultrafast optical pulses are an increasingly important tool for controlling quantum materials and triggering novel photo-induced phase transitions. Understanding these dynamic phenomena requires a probe sensitive to spin, charge, and orbital degrees of freedom. Time-resolved resonant inelastic X-ray scattering (trRIXS) is an emerging spectroscopic method, which responds to this need by providing unprecedented access to the finite-momentum fluctuation spectrum of photoexcited solids. In this Perspective, we briefly review state-of-the-art trRIXS experiments on condensed matter systems, as well as recent theoretical advances. We then describe future research opportunities in the context of light control of quantum matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Evidence for the existence and ecological relevance of fast-cycling mineral-associated organic matter

Longstanding theories and models classify mineral-associated organic matter as the large ( ~ 60%) but slow-cycling and persistent portion of soil organic matter. Strong physico-chemical interactions and diffusion limitations restrict the turnover of mineral-associated organic matter, allowing carbon and nitrogen bound therein to persist in soil for as long as centuries to millennia. However, mineral-associated organic matter is a chemically and functionally diverse pool with a substantial portion cycling at relatively fast (i.e., minutes to years) timescales. Despite a growing body of evidence for the heterogenous and multi-pool nature of mineral-associated organic matter, we lack consensus on how to conceptualize and directly quantify fast-cycling mineral-associated organic matter and its ecological significance. We demonstrate that the dynamic qualities of fast-cycling mineral-associated organic matter vary based on 1) the chemistry of the mineral particles and organic matter, 2) the complex set of interactions between organic matter and the mineral matrix, and 3) the presence and strength of destabilizing forces that lead to decomposition or loss of mineral-associated organic matter (i.e., plant-microbe interactions, agricultural intensification, and climate change). Finally, we discuss potential implications and research opportunities for how we measure, manage, and model the dynamic subfraction of this otherwise persistent pool of soil organic matter.

Biological and medical sciences↗
DOE OSTI2021

Dielectric polymers for high-temperature capacitive energy storage

Polymers are the preferred materials for dielectrics in high-energy-density capacitors. The electrification of transport and growing demand for advanced electronics require polymer dielectrics capable of operating efficiently at high temperatures. In this review, we critically analyze the most recent development in the dielectric polymers for high-temperature capacitive energy storage applications. While general design considerations are discussed, emphasis is placed on the elucidation of the structural dependence of the high-field dielectric and electrical properties and the capacitive performance, including discharged energy density, charge–discharge efficiency and cyclability, of dielectric polymers at high temperatures. Here, advantages and limitations of current approaches to high-temperature dielectric polymers are summarized. Challenges along with future research opportunities are highlighted at the end of this article.

25 ENERGY STORAGE↗
DOE OSTI2021

Printing thermoelectric inks toward next-generation energy and thermal devices

The ability of thermoelectric (TE) materials to convert thermal energy to electricity and vice versa highlights them as a promising candidate for sustainable energy applications. Despite considerable increases in the figure of merit zT of thermoelectric materials in the past two decades, there is still a prominent need to develop scalable synthesis and flexible manufacturing processes to convert high-efficiency materials into high-performance devices. Scalable printing techniques provide a versatile solution to not only fabricate both inorganic and organic TE materials with fine control over the compositions and microstructures, but also manufacture thermoelectric devices with optimized geometric and structural designs that lead to improved efficiency and system-level performances. In this review, we aim to provide a comprehensive framework of printing thermoelectric materials and devices by including recent breakthroughs and relevant discussions on TE materials chemistry, ink formulation, flexible or conformable device design, and processing strategies, with an emphasis on additive manufacturing techniques. Additionally, we review recent innovations in the flexible, conformal, and stretchable device architectures and highlight state-of-the-art applications of these TE devices in energy harvesting and thermal management. Perspectives of emerging research opportunities and future directions are also discussed. While this review centers on thermoelectrics, the fundamental ink chemistry and printing processes possess the potential for applications to a broad range of energy, thermal and electronic devices.

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

Understanding, discovery, and synthesis of 2D materials enabled by machine learning

Machine learning (ML) is becoming an effective tool for studying 2D materials. Taking as input computed or experimental materials data, ML algorithms predict the structural, electronic, mechanical, and chemical properties of 2D materials that have yet to be discovered. Such predictions expand investigations on how to synthesize 2D materials and use them in various applications, as well as greatly reduce the time and cost to discover and understand 2D materials. This tutorial review focuses on the understanding, discovery, and synthesis of 2D materials enabled by or benefiting from various ML techniques. Here, we introduce the most recent efforts to adopt ML in various fields of study regarding 2D materials and provide an outlook for future research opportunities. The adoption of ML is anticipated to accelerate and transform the study of 2D materials and their heterostructures.

2D Materials↗
DOE OSTI2022

Electrokinetic separation techniques for studying nano- and microplastics

This perspective focuses on electrokinetic methods for separating the smallest microplastics (<10 μm) on the basis of charge. Advantages, limitations, and future research opportunities regarding electrokinetic separation methods are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗