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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advances in Carbon Electrode Integration for Stable and Efficient Perovskite Solar Cells and Modules

Carbon-electrode-based perovskite solar cells (C-PSCs) have emerged as a cost-effective and scalable alternative to noble-metal-based PSCs, addressing critical challenges related to device stability, fabrication complexity, and commercialization potential. This review explores the recent progress in C-PSC development, focusing on the benefits of carbon electrodes (CEs), including their hydrophobicity, chemical inertness to halide corrosion, and compatibility with low-temperature cost-effective solution-based deposition methods. Despite relatively lower power conversion efficiencies (PCEs) than their metal (e.g., Au/Ag) counterparts, recent advances in carbon paste formulation, interfacial contact engineering, and work function modification have elevated C-PSC efficiencies above 22%. This review further examines strategies to enhance electrode conductivity, interfacial properties, and charge selectivity to further increase C-PSC performance. Progress in carbon-electrode-based perovskite solar modules (C-PSMs), particularly within mesoporous and planar architectures, is also analyzed, revealing significant developments in active area scaling and long-term stability. Notably, the limited research in inverted (PIN) C-PSCs is also highlighted as a compelling opportunity for innovation, given the architecture's inherent advantages in flexibility, tandem integration, and low-temperature processing. Collectively, these insights affirm the potential of C-PSCs and C-PSMs to deliver affordable, stable, and high-performance photovoltaics suitable for scalable deployment.

Carbon Electrodes↗
NASA NTRS2016

Evaluation of Current Planetary Boundary Layer Retrieval Capabilities from Space

The PBL over land remains a significant gap in our water and energy cycle understanding from space. This work combines unique NASA satellite and model products to demonstrate the ability of current sensors (advanced IR sounding and lidar) to retrieve PBL properties and in turn their potential to be used globally to evaluate and improve weather and climate prediction models. While incremental progress has been made in recent AIRS retrieval versions, insufficient vertical resolution remains in terms of detecting PBL properties. Lidar shows promise in terms of detecting vertical gradients (and PBLh) in the lower troposphere, but daytime conditions over land remain a challenge due to noise, and their coverage is limited to approximately 2 weeks or longer return times.

AIRS↗
DOE OSTI2020

Pressure Effects on the Electronic and Optical Properties in Low-Dimensional Metal Halide Perovskites

Metal halide perovskites have shown enormous potential in perovskite solar cells and light-emitting diodes and made unprecedented progress in the past decade. Additionally, pressure engineering as an effective technique can systematically modify the electronic structures and physical properties of functional materials. Low-dimensional metal halide perovskites (0D, 1D, and 2D) with a variety of compositions have soft lattices that allow pressure to drastically modulate their structures and properties. High-pressure investigations have obtained a comprehensive understanding of their structure–property relationships. Simultaneously, discoveries of novel pressure-driven properties, such as metallization and partially retained band gap narrowing have contributed significantly to the further development of such materials. In this work, we mainly highlight the effect of pressure on the properties and structures of low-dimensional metal halide perovskites, which is essential for designing new perovskite materials and advancing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Atomistic to continuum modeling of solidification microstructures

We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked to experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Development of a Consistent MODIS and VIIRS Cloud Detection Approach for CERES

A consistent cloud fraction record across various satellite platforms is essential for maintaining a long-term and stable climate data record of Earth's energy budget. With the Aqua satellite nearing the end of its operational lifetime, the continuation of this record relies on utilizing VIIRS observations from NOAA20 for cloud detection in NASA’s Clouds and Earth’s Radiant Energy System (CERES) project. However, integrating data from VIIRS and MODIS instruments poses challenges due to their distinct characteristics, such as varying spatial resolutions and different spectral channels. As a result, deriving consistent cloud properties from these two sensors without introducing artificial discontinuities in the time series remains a complex and challenging task. This paper will present progress toward developing a unified MODIS and VIIRS cloud mask using common channels to produce consistent cloud properties for CERES next edition (Ed5) Earth radiation budget data products. The fundamental approach taken in the CERES cloud mask is to compare the observed radiances to the expected background clear sky radiances. Therefore, one vital step is to compute clear sky radiances with a radiative transfer model that accurately accounts for satellite-specific, spectrally dependent surface reflectance, surface emission, and atmospheric absorption. Refined radiative transfer models and updated ancillary data inputs including surface emissivity maps, IGBP, snow and ice maps are incorporated into the processing framework to improve cloud detection consistency and accuracy. Pixel level cloud mask results and monthly global cloud fraction comparisons between MODIS and VIIRS will be presented to evaluate their consistency. Remaining challenges will be discussed. It is expected that this work will contribute consistent cloud properties for CERES that adequately bridges the MODIS and VIIRS imager data records.

CERES↗
DOE OSTI2023

Progress Report of Alloy 709 Performance in Liquid Sodium

With improved high-temperature properties, Alloy 709 shows great potential for advanced reactor applications. To understand the effects of sodium on A709, small tensile specimens were machined from two commercial heats and subject to sodium exposure in two forced convection loops operated by Argonne. Thermal aging experiments were also conducted in parallel to isolate any sodium-specific effects. An increasing trend in yield strength and a decrease trend in ultimate tensile strength can be seen with the increasing exposure time, suggesting microstructural changes at these temperatures. Nonetheless, the thermally aged and sodium exposed samples behaved similarly, implying no sodium-specific effect at these temperatures. In contrast, 316H SS exposed to sodium at 650°C showed a strong sodium effect. The different responses of A709 and 316H SS to sodium exposure is of interest and requires additional effort to understand. The cold traps of the sodium loop were replaced early in FY23. During a maintenance operation, an unexpected sodium leak incident occurred at one of the sodium loops, triggering an emergency response. An investigation into the incident revealed that the leak happened at a VCR fitting on the recently replaced cold trap. The metal gasket of the leaked VCR fitting was not compressed sufficiently. A dimensional mismatch between the new component and old piping configuration was responsible for a significant misalignment. A new cold trap with improved design is in production. The new design provides additional flexibility and an access point for post-installation helium leak check and for venting of trapped gas. These design features will make the system more error-tolerant and the installation quality verifiable. A thermodynamic analysis was performed to understand the carburization-decarburization behavior of A709 in sodium environment. The equilibrium carbon activity in the alloy was evaluated with M 23 C 6 , TiC, and NbC. The carburization-decarburization boundary was calculated with different methods developed previously. The results suggests that A709 will be carburized in SMT-1 and SMT-2, and can be decarburized in low-carbon-activity environments such as EBR-II at temperatures above 620-650°C. Nonetheless, A709 should be less likely to be decarburized than 316H SS when exposed to the same low-carbon-activity environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1988

Determination of spectroscopic properties of atmospheric molecules from high resolution vacuum ultraviolet cross section and wavelength measurements

Progress is given on work on: cross section measurements in the transmission window regions of the Schumann-Runge bands of oxygen; the determinations of predissociation linewidths; the theoretical calculation of band oscillator strengths of the Schumann-Runge absorption bands of O-16O-18; the determination of molecular spectroscopic constants; and the combined Herzberg continuum cross sections. The experimental investigations relevant to the cross section measurements, predissociation linewidths, and molecular spectroscopic constants are effected at high resolution with a 6.65 m scanning spectrometer which is, by virtue of its small instrumental width (FWHM = 0.0013 nm), suitable for cross section measurements of molecular bands with discrete rotational structure. Such measurements are needed for accurate calculations of the stratospheric production of atomic oxygen and heavy ozone formed following the photo-predissociation of O-16O-18 by solar radiation penetrating between the absorption lines of O-16(sub 2).

Parkinson, W. H.↗
NASA NTRS1991

Progressive fracture in composites subjected to hygrothermal environment

The effects of temperature and moisture on the load carrying capability and structural response properties of composites are investigated via computational simulation. An integrated computer code is utilized for the simulation of composite structures under loading. Damage initiation, damage growth, fracture progression, and global structural fracture are included in the simulation. Results demonstrate the significance of hygro-thermal effects on composite structural response, toughness, and durability.

Minnetyan, Levon↗
DOE OSTI2023

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units–accelerated quantum chemistry in the cloud, artificial intelligence–driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Development of Standardized Lunar Regolith Simulant Materials

Lunar exploration requires studies using standardized testing procedures. Previous lunar simulants focused on physical aspects of the lunar regolith. Renewed lunar exploration requires standardized lunar regolith simulant (SLRS) materials that simulate the physical, chemical, and mineralogical properties of the regolith [l]. A root simulant models an end-member, and a derivative is formed by addition of material [2]. The 2005 Workshop recommended a low-Ti mare basalt and a high-Ca highland anorthosite set of roots. Derivatives involve addition of ilmenite and glassy agglutinates [3]. An ideal SLRS material is homogeneous. Geochemical standards are finely-ground to reduce chemical variability, but lunar simulants have a grain size variation and mineralogy that must match the lunar regolith. The simulant homogeneity is monitored using major, minor, and trace element data of progressively smaller samples compared to bulk material. Both chemical and geotechnical properties depend on the contrast from grain to grain. The variability of simulant material is an inherent property that must be taken into account. Simulant production requires monitoring of adherence to simulant requirements and homogeneity during production. Quality control establishes a traceability to a master set of reference standards.

Carpenter, P.↗
DOE OSTI2021

A Chlorinated Donor Polymer Achieving High‐Performance Organic Solar Cells with a Wide Range of Polymer Molecular Weight

Abstract In the field of non‐fullerene organic solar cells (OSCs), compared to the rapid development of non‐fullerene acceptors, the progress of high‐performance donor polymers is relatively slow. The property and performance of donor polymers in OSCs are often sensitive to the molecular weight of the polymers. In this study, a chlorinated donor polymer named D18‐Cl is reported, which can achieve high performance with a wide range of polymer molecular weight. The devices based on D18‐Cl show a higher open‐circuit voltage ( V OC ) due to the slightly deeper energy levels and an outstanding short‐circuit current density ( J SC ) owing to the appropriate long periods of blend films and less ([6,6]‐phenyl‐C71‐butyric acid methyl ester) (PC 71 BM) in mixed domains, leading to the higher efficiency of 17.97% than those of the D18‐based devices (17.21%). Meanwhile, D18‐Cl can achieve high efficiencies (17.30–17.97%) when its number‐averaged molecular weight ( M n ) is ranged from 45 to 72 kDa. In contrast, the D18‐based devices only exhibit relatively high efficiencies in a narrow M n range of ≈70 kDa. Such property and performance make D18‐Cl a promising donor polymer for scale‐up and low‐cost production.

Zeng, Anping↗
DOE OSTI2019

Synthesis, characterization, anticancer evaluation and mechanisms of cytotoxic activity of novel 3-hydroxy-3-pyrrolin-2-ones bearing thenoyl fragment: DNA, BSA interactions and molecular docking study

In order to make a progress in discovering a new agents for chemotherapy with improved properties and bearing in mind the fact that substituted 3-hydroxy-3-pyrrolin-2-ones belong to a class of biologically active compounds, series of novel 1,5-diaryl-4-(2-thienylcarbonyl)-3-hydroxy-3-pyrrolin-2-ones were synthesized and characterized by spectral (UV–Vis, IR, NMR, ESI-MS), X-ray and elemental analysis. All compounds were examined for their cytotoxic effect on human cancer cell lines HeLa and MDA-MB 231 and normal fibroblasts (MRC-5). Four compounds, 3-hydroxy-1-(p-tolyl)-4-(2-thienylcarbonyl)-5-(4-chlorophenyl)-2,5-dihydro-1H-pyrrol-2-one (D10), 3-hydroxy-1-(3-nitrophenyl)-4-(2-thienylcarbonyl)-5-(4-(benzyloxy)phenyl)-2,5-dihydro-1H-pyrrol-2-one (D13), 3-hydroxy-1-(4-nitrophenyl)-4-(2-thienylcarbonyl)-5-(4-(benzyloxy)phenyl)-2,5-dihydro-1H-pyrrol-2-one (D14), and 3-hydroxy-1-(4-chlorophenyl)-4-(2-thienylcarbonyl)-5-(4-(benzyloxy)phenyl)-2,5-dihydro-1H-pyrrol-2-one (D15), that showed the highest cytotoxicity against malignant cells and the best selectivity towards normal cells were selected for further experiments. Results obtained by investigating mechanisms of cytotoxic activity suggest that selected 3-hydroxy-3-pyrrolin-2-one derivatives in HeLa cells induce apoptosis that is associated with S phase arrest (D13, D15, and D10) or unrelated to cell cycle distribution (D14). Additionally, to better understand their suitability for potential use as anticancer medicaments we studied the interactions between biomacromolecules (DNA or BSA) and D13 and D15. The results indicated that D13 and D15 have great affinity to displace EB from the EB-DNA complex through intercalation [K sv = (3.7 ± 0.1) and (3.4 ± 0.1) × 10 3 M -1 , respectively], an intercalative mode also confirmed through viscosity measurements. K a values, obtained as result of fluorescence titration of BSA with D13 and D15 [K a = (4.2 ± 0.2) and (2.6 ± 0.2) × 10 5 M, respectively], support the fact that a significant amount of the tested compounds could be transported and distributed through the cells. In addition, by DNA and BSA molecular docking study for D13, D14 and D15 is determined and predicted the binding mode and the interaction region. © 2019 Elsevier Inc.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

CO 2 Hydrogenation to Methanol over ZrO 2 -Containing Catalysts: Insights into ZrO 2 Induced Synergy

Catalytic hydrogenation of CO 2 with renewable H 2 to methanol represents a promising pathway for reducing anthropogenic CO 2 emissions. Catalysts play a key role in enhancing both the hydrogenation rate and methanol selectivity. ZrO 2 is a promising catalyst support, promoter and even active species for CO 2 hydrogenation due to its versatile properties and weak hydrophilic character. Over the past decades substantial progress has been made in designing high performance catalysts and understanding the hydrogenation mechanisms over ZrO 2 -supported catalysts. ZrO 2 interacts with metals and/or other oxides and consequently may affect the CO 2 adsorption and activation, enhance the dissociation of H 2 and spillover of atomic hydrogen, change the reaction pathways and/or the binding of key reaction intermediates for further conversion. The synergistic effects induced by ZrO 2 could be achieved by improving the metal dispersion, modifying surface basicity and interacting with other components (metals, cosupports or promoters). However, although experimental and computational investigations have been extensively performed, the multiple roles of ZrO 2 in the catalytic process are still under debate. In the current Perspective, we use ZrO 2 -containing catalysts as a model system to elucidate the governing principles for designing high performance catalysts with multiple active components for CO 2 hydrogenation to methanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗