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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Intrinsic Formamidinium Tin Iodide Nanocrystals by Suppressing the Sn(IV) Impurities

The long search for non-toxic alternatives to lead halide perovskites (LHPs) has shown that some compelling properties of LHPs, such as low effective masses of carriers, can only be attained in their closest Sn(II) and Ge(II) analogs, despite their tendency to oxidation. Judicious choice of chemistry allowed formamidinium tin iodide (FASnI 3 ) to reach a power conversion efficiency of 14.81% in photovoltaic devices. This progress motivated us to develop a synthesis of colloidal FASnI 3 NCs with a concentration of Sn(IV) reduced to an insignificant level and probe their intrinsic structural and optical properties. Intrinsic FASnI 3 NCs exhibit unusually low absorption coefficients of 4 x 10 3 cm -1 at the first excitonic transition, a 190 meV increase of the bandgap as compared to the bulk material, and a lack of excitonic resonances. These features are attributed to a highly disordered lattice, distinct from the bulk FASnI 3 as supported by structural characterizations and first-principles calculations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Emergent properties at oxide interfaces controlled by ferroelectric polarization

Abstract Ferroelectric materials are characterized by the spontaneous polarization switchable by the applied fields, which can act as a “gate” to control various properties of ferroelectric/insulator interfaces. Here we review the recent studies on the modulation of oxide hetero-/homo-interfaces by ferroelectric polarization. We discuss the potential applications of recently developed four-dimensional scanning transmission electron microscopy and how it can provide insights into the fundamental understanding of ferroelectric polarization-induced phenomena and stimulate future computational studies. Finally, we give the outlook for the potentials, the challenges, and the opportunities for the contribution of materials computation to future progress in the area.

Chemistry↗
NASA NTRS2004

Challenges in Modeling the Sun-Earth System

The transfer of mass, energy and momentum through the coupled Sun-Earth system spans a wide range of scales in time and space. While profound advances have been made in modeling isolated regions of the Sun-Earth system, minimal progress has been achieved in modeling the end-to-end system. Currently, end-to-end modeling of the Sun-Earth system is a major goal of the National Space Weather and NASA Living With a Star (LWS) programs. The uncertainty in the underlying physics responsible for coupling contiguous regions of the Sun-Earth system is recognized as a significant barrier to progress. Our limited understanding of the underlying coupling physics is illustrated by the following example questions: how does the propagation of a typical CME/solar flare influence the measured properties of the solar wind at 1 AU? How does the solar wind compel the dynamic response of the Earth's magnetosphere? How is variability in the ionosphere-thermosphere system coupled to magnetospheric variations? Why do these and related important questions remain unanswered? What are the primary problems that need to be resolved to enable significant progress in comprehensive modeling of the Sun-Earth system? Which model/technique improvements are required and what new data coverage is required to enable full model advances? This poster opens the discussion for how these and other important questions can be addressed. A workshop scheduled for October 8-22, 2004 in Huntsville, Alabama, will be a forum for identifying ana exploring promising new directions and approaches for characterizing and understanding the system. To focus the discussion, the workshop will emphasize the genesis, evolution, propagation and interaction of high-speed solar wind streamers or CME/flares with geospace and the subsequent response of geospace from its outer reaches in the magnetosphere to the lower edge of the ionosphere-mesosphere-thermosphere. Particular emphasis will be placed on modeling the coupling aspects of these phenomena across boundaries between regions and on data analysis that guides and constrains model results. Specific topics to be addressed are: Corotating interaction regions, Coronal mass ejections, Energetic particles, System preconditioning, Extreme events and super storms, End-to-End modeling efforts.

Spann, James↗
NASA NTRS2004

Computational Simulation of Composite Structural Fatigue

Progressive damage and fracture of composite structures subjected to monotonically increasing static, tension-tension cyclic, pressurization, and flexural cyclic loading are evaluated via computational simulation. Constituent material properties, stress and strain limits are scaled up to the structure level to evaluate the overall damage and fracture propagation for composites. Damage initiation, growth, accumulation, and propagation to fracture due to monotonically increasing static and cyclic loads are included in the simulations. Results show the number of cycles to failure at different temperatures and the damage progression sequence during different degradation stages. A procedure is outlined for use of computational simulation data in the assessment of damage tolerance, determination of sensitive parameters affecting fracture, and interpretation of results with insight for design decisions.

Minnetyan, Levon↗
NASA NTRS2005

Computational Simulation of Composite Structural Fatigue

Progressive damage and fracture of composite structures subjected to monotonically increasing static, tension-tension cyclic, pressurization, and flexural cyclic loading are evaluated via computational simulation. Constituent material properties, stress and strain limits are scaled up to the structure level to evaluate the overall damage and fracture propagation for composites. Damage initiation, growth, accumulation, and propagation to fracture due to monotonically increasing static and cyclic loads are included in the simulations. Results show the number of cycles to failure at different temperatures and the damage progression sequence during different degradation stages. A procedure is outlined for use of computational simulation data in the assessment of damage tolerance, determination of sensitive parameters affecting fracture, and interpretation of results with insight for design decisions.

Minnetyan, Levon↗
DOE OSTI2018

Progress Summary: Simulating stochastic and additively manufactured foams at large strains and high strain rates

Motivation: Understanding the mechanical response of polymer foams is essential in developing system material models and in designing replacements for legacy pads and cushions. Simulations can help elucidate structure-property relationships and compare local stress distributions to understand aging behavior and improve designs. In many applications,these materials experience significant loadings and computations need the capability to reproduce those conditions. Significance: In designing the compressive and shear response of additively manufactured foams, we expect the curvature of the substrate to influence their mechanical behavior. Progress:We have the capability of mapping planar structures to arbitrary curved surfaces and are currently developing the software and procedures to translate the mapped pattern into a geometrical model that can be imported to either finite element or material point software to evaluate the mechanical response. Figure 1 depicts a four-layer face-centered tetragonal pattern (FCT) mapped to a hemispherical surface. Because the mapping cannot exactly preserve both distances and angles, we expect some local variation in mechanical properties and porosity. These models will help determine the sensitivity of these variations to structure and curvature, optimize the mapping procedure, and inform the design of foams for non-planar surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microstructural Progression of Shear-Induced Mixing in a CuNi Alloy

Shear deformation has been highlighted in multiple research efforts for its ability to impart mechanical properties improvements and unique microstructures. When used to process and densify powdered material, these shear-based consolidation techniques are commonly referred to as friction consolidation (FC). In this paper, we have examined the microstructural evolution from compacted Cu and Ni powders to a consolidated Cu0.5Ni0.5 alloy. We have shown various stages of porosity reduction and preferential deformation being accommodated by the more ductile material early in the process, leading to formation of a tortuous microstructural zone. Porosity reduction was extensive, decreasing from ~65% in the unprocessed powder to ~1% in the fully consolidated alloy. The final consolidated alloy showed roughly a 2X hardness improvement over the unalloyed, compacted material. Unique aspects of this work include demonstration of the ability to use FC processing to produce a submicron and equiaxed grain size in samples within a 0.5 to 2 minute processing time.

Overman, Nicole R.↗
NASA NTRSDate not supplied

Test and Analysis Correlation of Standard and Hybrid Standard/Thin-ply Composite Notched Test Specimens

Hybrid composite laminates, a combination of standard-and thin-ply layers, are structurally efficient and can offer opportunities for weight savings over composite laminates composed of only standard-thickness plies. Three hybrid laminates and three standard laminates were tested and analyzed to provide a baseline comparison for not only weight savings and strength benefits of the hybrid stacking sequences, but also to provide fidelity for progressive failure modeling techniques using the two different laminate designs. The standard and hybrid composite specimens were designed to have the same thickness and in-plane stiffness properties, as closely as possible, and were loaded with axial tension and axial compression. Small notched specimens were tested under compression and tension loading, and larger intermediate specimens were tested under tension loading, only. The finite element modeling represented the as-designed panel dimensions as well as the real-life testing conditions through various boundary conditions. The progressive failure modeling and analysis technique described, exhibited very good correlation with the hybrid test specimens, and therefore is appropriate for use in future investigations into more appealing stacking sequences. The progressive failure modeling can also be used to determine the proper usage of thin-ply materials in order to determine the most ideal strength benefits over their standard-ply counterparts.

Alana Zahn↗
DOE OSTI2020

Enhancing Oxygen Reduction Activity of Pt-based Electrocatalysts: From Theoretical Mechanisms to Practical Methods

Pt-based electrocatalysts are considered as one of the most promising choices to facilitate the oxygen reduction reaction (ORR), and the key factor enabling their success is to reduce the required amount of platinum. Herein, we focus on illuminating both the theoretical mechanisms which enable enhanced and sustained ORR activity and the practical methods to achieve them in catalysts. The various multi-step pathways of ORR are firstly reviewed and the rate-determining steps based on the reaction intermediates and their binding energies are analyzed. We then explain the critical aspects of Pt-based electrocatalysts to tune oxygen reduction properties from the viewpoints of active sites exposure and altering the surface electronic structure, and further summarize representative research progress towards practically achieving these activity enhancements with a focus on platinum size reduction, shape control and core Pt elimination methods. Finally, we outline the remaining challenges and provide our perspectives with regard to further enhancing their activities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

IL‐10 derived from M2 macrophage promotes cancer stemness via JAK1/STAT1/NF‐κB/Notch1 pathway in non‐small cell lung cancer

Tumor‐associated macrophages (TAMs), key immune cells in the tumor microenvironment, are shown to be closely correlated with the progression of non‐small cell lung cancer (NSCLC). Cancer stem cells (CSCs) can contribute to NSCLC progression as well. We aimed to clarify whether TAMs promote the progression of NSCLC by mainly affecting the activities of CSCs. We found that TAM‐like cells promoted CSC‐like properties in NSCLC cells in vitro , which was mediated by TAM‐derived IL‐10. TAM‐derived IL‐10 promoted CSC‐like properties of NSCLC cells through JAK1/STAT1/NF‐κB/Notch1 signaling. Blockade of IL‐10/JAK1 signaling inhibited TAM‐mediated NSCLC tumor growth in vivo , and the TAM‐mediated expression of CSC‐related and mesenchymal‐related genes in NSCLC. Lastly, expression levels of these signaling molecules were significantly correlated with survival of NSCLC patients. Therefore, IL‐10/JAK1 signaling might be a potential therapeutic target for NSCLC treatment.

Yang, Li↗
DOE OSTI2017

Peroxiredoxin 5 promotes the epithelial-mesenchymal transition in colon cancer

Globally, colorectal cancer (CRC) is common cause of cancer-related deaths. The high mortality rate of patients with colon cancer is due to cancer cell invasion and metastasis. Initiation of the epithelial-to-mesenchymal transition (EMT) is essential for the tumorigenesis. Peroxiredoinxs (PRX1-6) have been reported to be overexpressed in various tumor tissues, and involved to be responsible for tumor progression. However, the exact role of PRX5 in colon cancer remains to be investigated enhancing proliferation and promoting EMT properties. In this study, we constructed stably overexpressing PRX5 and suppressed PRX5 expression in CRC cells. Our results revealed that PRX5 overexpression significantly enhanced CRC cell proliferation, migration, and invasion. On the other hand, PRX5 suppression markedly inhibited these EMT properties. PRX5 was also demonstrated to regulate the expression of two hallmark EMT proteins, E-cadherin and Vimentin, and the EMT-inducing transcription factors, Snail and Slug. Moreover, in the xenograft mouse model, showed that PRX5 overexpression enhances tumor growth of CRC cells. Thus, our findings first provide evidence in CRC that PRX5 promotes EMT properties by inducing the expression of EMT-inducing transcription factors. Therefore, PRX5 can be used as a predictive biomarker and serves as a putative therapeutic target for the development of clinical treatments for human CRC. - Highlights: • PRX5 promoted colorectal cancer cell proliferation. • PRX5 enhanced EMT properties in colorectal cancer. • PRX5 mediated the EMT by inducing the expression of Snail and Slug. • PRX5 promoted tumor growth of colorectal cancer cells.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Heterostructure engineering in electrode materials for sodium-ion batteries: Recent progress and perspectives

Sodium-ion batteries (SIBs) have stepped into the spotlight as a promising alternative to lithium-ion batteries for large-scale energy storage systems. However, SIB electrode materials, in general, have inferior performance than their lithium counterparts because Na + is larger and heavier than Li + . Heterostructure engineering is a promising strategy to overcome this intrinsic limitation and achieve practical SIBs. We provide a brief review of recent progress in heterostructure engineering of electrode materials and research on how the phase interface influences Na + storage and transport properties. Efficient strategies for the design and fabrication of heterostructures (in situ methods) are discussed, with a focus on the heterostructure formation mechanism. The heterostructure's influence on Na + storage and transport properties arises primarily from local distortions of the structure and chemomechanical coupling at the phase interface, which may accelerate ion/electron diffusion, create additional active sites, and bolster structural stability. Finally, we offer our perspectives on the existing challenges, knowledge gaps, and opportunities for the advancement of heterostructure engineering as a means to develop practical, high-performance sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2019

Emergence of multiple fluorophores in individual cesium lead bromide nanocrystals

Abstract Cesium-based perovskite nanocrystals (PNCs) possess alluring optical and electronic properties via compositional and structural versatility, tunable bandgap, high photoluminescence quantum yield and facile chemical synthesis. Despite the recent progress, origins of the photoluminescence emission in various types of PNCs remains unclear. Here, we study the photon emission from individual three-dimensional and zero-dimensional cesium lead bromide PNCs. Using photon antibunching and lifetime measurements, we demonstrate that emission statistics of both type of PNCs are akin to individual molecular fluorophores, rather than traditional semiconductor quantum dots. Aided by density functional modelling, we provide compelling evidence that green emission in zero-dimensional PNCs stems from exciton recombination at bromide vacancy centres within lead-halide octahedra, unrelated to external confinement. These findings provide key information about the nature of defect formation and the origin of emission in cesium lead halide perovskite materials, which foster their utilization in the emerging optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantum defects in carbon nanotubes as single-photon sources

Single-photon emitters are essential components of emerging quantum technologies, including secure communication and quantum computing. Single-walled carbon nanotubes (SWCNTs) have emerged as a promising platform for quantum light sources due to their quasi-one-dimensional excitonic host structure and compatibility with telecom photonic systems. Recent advances in deterministic defect engineering—most notably the development of organic color centers (OCCs)—have enabled stable, chemically controllable, and spectrally tunable single-photon emission. OCC-based emitters have demonstrated single-photon purity exceeding 99% and, more recently, room-temperature photon indistinguishability, placing them among the few solid-state systems with quantum-grade performance under ambient conditions. This review surveys progress in the field from three complementary perspectives: chemical synthesis and quantum defect engineering, computational studies of structure-property relationships and excitonic behavior, and experimental investigations of quantum optical properties. We also discuss alternative approaches, including air-suspended SWCNTs and hybrid van der Waals heterostructures, highlighting opportunities and open challenges for scalable integration into quantum photonic platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Localization in the SCAN meta-generalized gradient approximation functional leading to broken symmetry ground states for graphene and benzene

Density functional theory calculations play a central role in understanding chemical and solid-state systems. Progress depends on density functionals that accurately reproduce both energies, for thermochemistry, and properly describe ground states and other properties that are of interest. The Cr dimer, benzene and graphene are especially important benchmark systems for quantum chemistry and condensed matter physics. The Strongly Constrained and Appropriately Normed (SCAN) functional, which is an advanced meta-generalized gradient approximation functional that significantly improves molecular energies is shown to perform poorly for the Cr dimer. This is connected with its poor performance for itinerant solid-state magnets and is a consequence of over localization of electrons, thus illustrating an analogy between the Cr dimer and itinerant magnets. The Cr dimer is a notoriously difficult system for density functionals. However, we additionally find that SCAN predicts an incorrect symmetry broken ground state for 2D graphene and for the benzene molecule, which is surprising considering that ground states of these are known to be well described even by the simplest local density approximation. We show that SCAN overly favors localized spin polarized states, which is a serious deficiency of this approach. Thus, the challenge of finding density functionals that accurately treat both localized and delocalized electronic systems remains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Excitons in Single-Walled Carbon Nanotubes and Their Dynamics

Understanding exciton dynamics in single-walled carbon nanotubes (SWCNTs) is essential to unlocking the many potential applications of these materials. This review summarizes recent progress in understanding exciton photophysics and, in particular, exciton dynamics in SWCNTs. We outline the basic physical and electronic properties of SWCNTs, as well as bright and dark transitions within the framework of a strongly bound one-dimensional excitonic model. We discuss the many facets of ultrafast carrier dynamics in SWCNTs, including both single-exciton states (bright and dark) and multiple-exciton states. Photophysical properties that directly relate to excitons and their dynamics, including exciton diffusion lengths, chemical and structural defects, environmental effects, and photoluminescence photon statistics as observed through photon antibunching measurements, are also discussed. Finally, we identify a few key areas for advancing further research in the field of SWCNT excitons and photonics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗