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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Novel tools and observables for jet physics in heavy-ion collisions

Abstract Studies of fully-reconstructed jets in heavy-ion collisions aim at extracting thermodynamical and transport properties of hot and dense QCD matter. Recently, a plethora of new jet substructure observables have been theoretically and experimentally developed that provide novel precise insights on the modifications of the parton radiation pattern induced by a QCD medium. This report, summarizing the main lines of discussion at the 5th Heavy Ion Jet Workshop and CERN TH institute ‘Novel tools and observables for jet physics in heavy-ion collisions’ in 2017, presents a first attempt at outlining a strategy for isolating and identifying the relevant physical processes that are responsible for the observed medium-induced jet modifications. These studies combine theory insights, based on the Lund parton splitting map, with sophisticated jet reconstruction techniques, including grooming and background subtraction algorithms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Optimized molecular aggregation via incorporating fluorinated unit in the polymer donor for 17.3% efficiency organic solar cells

Regulating molecular aggregation state via chemical modification of photovoltaic materials to optimize the blend morphology is an effective and challenging strategy to improve the photovoltaic performance of organic solar cells (OSCs). Here, in this work, we demonstrate a random terpolymerization strategy by incorporating 1,3-bis(5-bromo-4-fluorothiophen-2-yl)-5,7-bis(2-ethylhexyl)-4H,8H-benzo[1,2-c:4,5-c']bisthiophene-4,8-dione (BFT, 30 mol%) unit with fluorinated π-bridges into the molecular backbone of PM6 and develop a terpolymer PF1. Benefiting from the strong electronegativity of fluorine atom and noncovalent interaction of F---S, the energy levels, molecular ordering, and aggregation properties of the polymer donors are precisely regulated. Notably, in the active layer film based on PF1: Y6, the π-π stacking distance can reduce to 3.51 Å, which is significantly smaller than that of PM6:Y6 (3.65 Å) and boosts the effective exciton dissociation and charge transport, thereby effectively optimize the photovoltaic properties of the related devices. As a result, the PF1:Y6-based OSCs achieved a power conversion efficiency (PCE) of up to 17.3%, which is much higher than that of the controlled OSCs based on PM6:Y6 (PCE = 16.2%). These results demonstrate high-efficiency OSCs enabled by regulating molecular aggregation via terpolymerization strategy.

14 SOLAR ENERGY↗
DOE OSTI2023

Stabilizing Ni-rich layered cathode for high-voltage operation through hierarchically heterogeneous doping with concentration gradient

High-nickel LiNi x Mn y Co 1-x-y O 2 (NMC) cathodes have demonstrated superior energy density, yet their stability is compromised under high voltage conditions. To address this, here we propose a strategy of heterogeneous doping with a concentration gradient, specifically through Sr–Zr co-modification. We synthesized Ni-rich NMC particles featuring several micron-sized secondary particles composed of micron-sized primary grains. This design aims to harness the structural robustness of single-crystalline grains and the favorable diffusion kinetics of polycrystalline secondary particles. Systematic characterization using a combination of electrochemical measurements and synchrotron analytics reveals an intriguing pattern of hierarchically heterogeneous Sr–Zr co-doping. It demonstrates a depth-dependent concentration gradient at the secondary particle level and competing dopant segregation over the buried grain boundaries. This unique characteristic creates opportunities for enhancing battery performance, particularly by optimizing precursors and implementing advanced modulation techniques. We also investigate the dissolution and precipitation of the cathode's transition metal cations upon high-voltage cycling. These insights suggest that a tailored compositional variation can be a viable approach to effectively design the next-generation high-Ni NMC cathode materials for high-voltage lithium batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural modification of fentanyls for their retrospective identification by gas chromatographic analysis using chloroformate chemistry

Abstract The one-step breakdown and derivatization of a panel of nine fentanyls to yield uniquely tagged products that can be detected by Electron Ionization Gas Chromatography-Mass Spectrometry (EI-GC-MS) is presented. The method involves the treatment of the synthetic opioids with 2,2,2-trichloroethoxycarbonyl chloride (TrocCl) at 60 °C for 3 h in dichloromethane and furnishes two products from one fentanyl molecule that can be used to retrospectively identify the original opioid. Parameters that were studied and fully optimized for the method included temperature, solvent, nature of scavenging base and reaction time. One of the two resulting products from the reaction bears the trichloroethoxycarbonyl (Troc) tag attached to the norfentanyl portion of the original opioid and greatly aids in the opioid detection and identification process. The methodology has been applied to the chemical modification of a panel of nine fentanyls and in all cases the molecular ion peak for the Troc-norfentanyl product bearing the distinctive trichloroethyl isotopic signature can be clearly observed. The method’s LLOD was determined to be 10 ng/mL while its LLOQ was found to be 20 ng/mL. This methodology represents the first application of chloroformates in the chemical modification of this class of synthetic opioids that are notoriously inert to common derivatization strategies available for GC–MS analysis.

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

Stabilizing Metallic Na Anodes via Sodiophilicity Regulation: A Review

This review focuses on the Na wetting challenges and relevant strategies regarding stabilizing sodium-metal anodes in sodium-metal batteries (SMBs). The Na anode is the essential component of three key energy storage systems, including molten SMBs (i.e., intermediate-temperature Na-S and ZEBRA batteries), all-solid-state SMBs, and conventional SMBs using liquid electrolytes. We begin with a general description of issues encountered by different SMB systems and point out the common challenge in Na wetting. We detail the emerging strategies of improving Na wettability and stabilizing Na metal anodes for the three types of batteries, with the emphasis on discussing various types of tactics developed for SMBs using liquid electrolytes. We conclude with a discussion of the overlooked yet critical aspects (Na metal utilization, N/P ratio, critical current density, etc.) in the existing strategies for an individual battery system and propose promising areas (anolyte incorporation and catholyte modifications for lower-temperature molten SMBs, cell evaluation under practically relevant current density and areal capacity, etc.) that we believe to be the most urgent for further pursuit. Comprehensive investigations combining complementary post-mortem, in situ, and operando analyses to elucidate cell-level structure-performance relations are advocated.

25 ENERGY STORAGE↗
NASA NTRS2012

3D Drop Size Distribution Extrapolation Algorithm Using a Single Disdrometer

Determining the Z-R relationship (where Z is the radar reflectivity factor and R is rainfall rate) from disdrometer data has been and is a common goal of cloud physicists and radar meteorology researchers. The usefulness of this quantity has traditionally been limited since radar represents a volume measurement, while a disdrometer corresponds to a point measurement. To solve that problem, a 3D-DSD (drop-size distribution) method of determining an equivalent 3D Z-R was developed at the University of Central Florida and tested at the Kennedy Space Center, FL. Unfortunately, that method required a minimum of three disdrometers clustered together within a microscale network (.1-km separation). Since most commercial disdrometers used by the radar meteorology/cloud physics community are high-cost instruments, three disdrometers located within a microscale area is generally not a practical strategy due to the limitations of these kinds of research budgets. A relatively simple modification to the 3D-DSD algorithm provides an estimate of the 3D-DSD and therefore, a 3D Z-R measurement using a single disdrometer. The basis of the horizontal extrapolation is mass conservation of a drop size increment, employing the mass conservation equation. For vertical extrapolation, convolution of a drop size increment using raindrop terminal velocity is used. Together, these two independent extrapolation techniques provide a complete 3DDSD estimate in a volume around and above a single disdrometer. The estimation error is lowest along a vertical plane intersecting the disdrometer position in the direction of wind advection. This work demonstrates that multiple sensors are not required for successful implementation of the 3D interpolation/extrapolation algorithm. This is a great benefit since it is seldom that multiple sensors in the required spatial arrangement are available for this type of analysis. The original software (developed at the University of Central Florida, 1998.- 2000) has also been modified to read standardized disdrometer data format (Joss-Waldvogel format). Other modifications to the software involve accounting for vertical ambient wind motion, as well as evaporation of the raindrop during its flight time.

Lane, John↗
NASA NTRSDate not supplied

Strategies for Identifying Resilient Behavior In Aviation

When we imagine a situation where people fly aircraft and nothing scary happens, we assume it is the system that affords this phenomenon. That is, the overall design is the cause of the success. However, this is not always true. There are many examples of how the presence of a human in the system is the reason for a successful outcome, despite flaws in the system’s design. This resilient behavior is often overlooked and challenging to characterize. In an attempt to identify this phenomenon in a generalizable way, we named and investigated two strategies, as well as identification methods, that exemplify resilient performance: 1) controls; and 2) modifications. First, controls are resilient actions in situations known to be problematic. To capture this, instead of looking at the examples of how the problem became a reality, we look at the examples of how the problem was successfully avoided or controlled. For example, a country road may have a hairpin turn where a higher-than-normal rate of accidents occur. Given that there is a likely system flaw identified, we would look at how the successful drivers navigated the turn. This can be accomplished using current safety reporting systems. Second, modifications are augmentations or changes that people create to fill in the gap between work-as-imagined and work-as-done. This type of resilient performance is directly related to poor design. In aviation, work-as-imagined is often scripted explicitly, so it can be compared to work-as-done through the use of examining system-generated data as well as narrative reports written by the system operators. These two approaches aim to identify resilient human actions to better understand how current systems function, as well as how people contribute to successes that were otherwise unknown.

human factors↗
DOE OSTI2026

Selective Electrochemical End‐Group Removal Enhances Polymer Thermal Stability

Here we introduce an electrochemical strategy for the selective and quantitative removal of thiocarbonylthio end groups from polymers prepared by reversible addition–fragmentation chain transfer (RAFT) or photoiniferter polymerization. Our results indicate that applying a cathodic potential in an undivided cell promotes reductive cleavage of the thiocarbonylthio moiety, generating terminal polymer radicals that are efficiently capped with hydrogen atoms in the presence of benign donors. This transformation proceeds cleanly across diverse polymer backbones and end-group chemistries, including trithiocarbonates and dithiobenzoates, without chain coupling or degradation. Moreover, the applied potential can be tuned to enable chemoselective end-group removal in mixed-polymer systems, a level of control inaccessible by thermal, photochemical, or nucleophilic strategies. Beyond delivering colorless and optically transparent materials, electrochemical end-group removal significantly enhances polymer stability. Poly(methyl methacrylate) subjected to electrochemical end-group removal exhibited a T 95 of 342 °C, exceeding the stabilities of analogous polymers with end groups removed by aminolysis (T 95 = 260 °C) or radical-based methods (T 95 = 299 °C). These findings demonstrate redox-directed post-polymerization modification as a tool for designing robust, transparent, and thermally stable macromolecules and establish electrochemistry as a platform strategy in polymer synthesis and processing.

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

Evolution of Surface Chemistry in Two‐Dimensional MXenes: From Mixed to Tunable Uniform Terminations

Abstract Surface chemistry of MXenes is of great interest as the terminations can define the intrinsic properties of this family of materials. The diverse and tunable terminations also distinguish MXenes from many other 2D materials. Conventional fluoride‐containing reagents etching approaches resulted in MXenes with mixed fluoro‐, oxo‐, and hydroxyl surface groups. The relatively strong chemical bonding of MXenes’ surface metal atoms with oxygen and fluorine makes post‐synthetic covalent surface modifications of such MXenes unfavorable. In this minireview, we focus on the recent advances in MXenes with uniform surface terminations. Unconventional methods, including Lewis acidic molten salt etching (LAMS) and bottom‐up direct synthesis, have been proven successful in producing halide‐terminated MXenes. These synthetic strategies have opened new possibilities for MXenes because weaker surface chemical bonds in halide‐terminated MXenes facilitate post‐synthetic covalent surface modifications. Both computational and experimental results on surface termination‐dependent properties are summarized and discussed. Finally, we offer our perspective on the opportunities and challenges in this exciting research field.

Jiang, Mengni↗
DOE OSTI2024

Evolution of Surface Chemistry in Two‐Dimensional MXenes: From Mixed to Tunable Uniform Terminations

Abstract Surface chemistry of MXenes is of great interest as the terminations can define the intrinsic properties of this family of materials. The diverse and tunable terminations also distinguish MXenes from many other 2D materials. Conventional fluoride‐containing reagents etching approaches resulted in MXenes with mixed fluoro‐, oxo‐, and hydroxyl surface groups. The relatively strong chemical bonding of MXenes’ surface metal atoms with oxygen and fluorine makes post‐synthetic covalent surface modifications of such MXenes unfavorable. In this minireview, we focus on the recent advances in MXenes with uniform surface terminations. Unconventional methods, including Lewis acidic molten salt etching (LAMS) and bottom‐up direct synthesis, have been proven successful in producing halide‐terminated MXenes. These synthetic strategies have opened new possibilities for MXenes because weaker surface chemical bonds in halide‐terminated MXenes facilitate post‐synthetic covalent surface modifications. Both computational and experimental results on surface termination‐dependent properties are summarized and discussed. Finally, we offer our perspective on the opportunities and challenges in this exciting research field.

Jiang, Mengni↗
DOE OSTI2020

Beyond regulations at DNA levels: A review of epigenetic therapeutics targeting cancer stem cells

Abstract In the past few years, the paramount role of cancer stem cells (CSCs), in terms of cancer initiation, proliferation, metastasis, invasion and chemoresistance, has been revealed by accumulating studies. However, this level of cellular plasticity cannot be entirely explained by genetic mutations. Research on epigenetic modifications as a complementary explanation for the properties of CSCs has been increasing over the past several years. Notably, therapeutic strategies are currently being developed in an effort to reverse aberrant epigenetic alterations using specific chemical inhibitors. In this review, we summarize the current understanding of CSCs and their role in cancer progression, and provide an overview of epigenetic alterations seen in CSCs. Importantly, we focus on primary cancer therapies that target the epigenetic modification of CSCs by the use of specific chemical inhibitors, such as histone deacetylase (HDAC) inhibitors, DNA methyltransferase (DNMT) inhibitors and microRNA‐based (miRNA‐based) therapeutics.

Zhang, Shunhao↗
DOE OSTI2025

Community‐Level Metabolic Shifts Following Land Use Change in the Amazon Rainforest Identified by a Supervised Machine Leaning Approach

ABSTRACT The Amazon rainforest has been subjected to high rates of deforestation, mostly for pasturelands, over the last few decades. This change in plant cover is known to alter the soil microbiome and the functions it mediates, but the genomic changes underlying this response are still unresolved. In this study, we used a combination of deep shotgun metagenomics complemented by a supervised machine learning approach to compare the metabolic strategies of tropical soil microbial communities in pristine forests and long‐term established pastures in the Amazon. Machine learning‐derived metagenome analysis indicated that microbial community structures (bacteria, archaea and viruses) and the composition of protein‐coding genes were distinct in each plant cover type environment. Forest and pasture soils had different genomic diversities for the above three taxonomic groups, characterised by their protein‐coding genes. These differences in metagenome profiles in soils under forests and pastures suggest that metabolic strategies related to carbohydrate and energy metabolisms were altered at community level. Changes were also consistent with known modifications to the C and N cycles caused by long‐term shifts in aboveground vegetation and were also associated with several soil physicochemical properties known to change with land use, such as the C/N ratio, soil temperature and exchangeable acidity. In addition, our analysis reveals that these alterations in land use can also result in changes to the composition and diversity of the soil DNA virome. Collectively, our study indicates that soil microbial communities shift their overall metabolic strategies, driven by genomic alterations observed in pristine forests and long‐term established pastures with implications for the C and N cycles.

carbon and nitrogen cycles↗
DOE OSTI2024

Grid Forming Inverter With Increased Short-Circuit Contribution to Address Inverter-Based Microgrid Protection Challenges

Substantial differences in fault levels between grid-tied and islanded modes is one of the primary challenges of microgrid protection. During grid-tied mode, the bulk grid provides significant short-circuit, while during islanded operation the short-circuit magnitude is small due to inverter-based resources limiting their current output close to nominal ratings. Consequently, conventional distribution protection strategies based on overcurrent cannot reliably protect microgrids when operating in islanded mode. Fuses and circuit breakers are particularly affected because of their inverse characteristics. Presently, the absence of affordable solutions for protecting microgrids in islanded mode leads to microgrids shutting down during electrical faults. The contribution of this article is two-fold. The first innovation proposes specific hardware modifications to grid-forming inverters to increase their short-circuit current during electrical faults. The second innovation introduces a novel control strategy designed to preserve control stability margins even when the grid-filter saturates, ensuring sinusoidal output currents under normal and fault conditions. Through experimental results, the inverter with the proposed modifications can provide more than three-times its nominal current during electrical faults. For the prototype testbed, this was sufficient to enable the use of traditional legacy overcurrent protection, achieving the fuse-to-relay and relay-to-relay minimum coordination time for the line-to-ground, line-to-line to ground, and three-phase electrical faults.

42 ENGINEERING↗
DOE OSTI2021

Transcription initiation as a control point in plastid gene expression

The extensive processing and protein-assisted stabilization of transcripts have been taken as evidence for a viewpoint that the control of gene expression had shifted entirely in evolution from transcriptional in the bacterial endosymbiont to posttranscriptional in the plastid. This suggestion is however at odds with many observations on plastid gene transcription. Chloroplasts of flowering plants and mosses contain two or more RNA polymerases with distinct promoter preference and division of labor for the coordinated synthesis of plastid RNAs. Plant and algal plastids further possess multiple nonredundant sigma factors that function as transcription initiation factors. The controlled accumulation of plastid sigma factors and modification of their activity by sigma-binding proteins and phosphorylation constitute additional transcriptional regulatory strategies. Plant and algal plastids also contain dedicated one- or two-component transcriptional regulators. Finally, transcription initiation thus continues to form a critical control point at which varied developmental and environmental signals intersect with plastid gene expression.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Deuterium retention characteristics during lithium powder and granule injection in EAST

Fuel retention remains a critical challenge for magnetic confinement fusion devices. As a low-Z material, lithium plays a key role in tokamak wall conditioning and impurity control. In this study, the fuel retention behaviors associated with two lithium forms—powder and granule—are systematically examined using the gas balance method. Both forms of lithium injection significantly enhance fuel retention, shifting the wall behavior from net outgassing to net absorption. For lithium powder injection, compared with the reference discharge, a suppression efficiency exceeding 40% is achieved relative to the number of injected lithium atoms. Moreover, discharges with different injection rates show a monotonic increase in retained fuel with the injected lithium quantity. In contrast, repeated granule injections exhibit a pronounced cumulative effect, with the retention ratio varying from 0.16 to 0.65 over successive discharges, indicating progressive enhancement of wall absorption and deuterium retention. These results advance the understanding of wall behavior modification induced by solid material injection and provide insights for developing effective wall-conditioning strategies using low-Z materials in ITER and future fusion reactors, while the expected high retention may ultimately exclude the use of Li wall conditioning in future fusion devices.

Fuel retention↗
DOE OSTI2021

Bioinspired Diversification Approach Toward the Total Synthesis of Lycodine-Type Alkaloids

Nitrogen heterocycles (azacycles) are common structural motifs in numerous pharmaceuticals, agrochemicals, and natural products. Many powerful methods have been developed and continue to be advanced for the selective installation and modification of nitrogen heterocycles through C–H functionalization and C–C cleavage approaches, revealing new strategies for the synthesis of targets containing these structural entities. Here, we report the first total syntheses of the lycodine-type Lycopodium alkaloids casuarinine H, lycoplatyrine B, lycoplatyrine A, and lycopladine F as well as the total synthesis of 8,15-dihydrohuperzine A through bioinspired late-stage diversification of a readily accessible common precursor, N-desmethyl-β-obscurine. Key steps in the syntheses include oxidative C–C bond cleavage of a piperidine ring in the core structure of the obscurine intermediate and site-selective C–H borylation of a pyridine nucleus to enable cross-coupling reactions.

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

Dimensional Control in Phase-Pure Coevaporated Quasi-2D Ruddlesden–Popper Structures

Fast, uncontrolled crystallization with several competing pathways makes solution-processing of phase-pure quasi-two-dimensional (quasi-2D) metal halide Ruddlesden–Popper thin films challenging. Typically, solution-processing results in the formation of different structural phases with varying dimensionality ranging from 2D, to quasi-2D, and 3D, introducing bandgap disorder and inhibiting charge transport. In this work, we eliminate interactions between precursor salts and solvents by using controlled thermal coevaporation to grow quasi-2D thin films that show high phase purity and narrow phase distribution. We study the structural landscape using synchrotron-based X-ray scattering and charge-carrier dynamics using ultrafast pump–probe spectroscopy. We then demonstrate a strategy to control the crystallographic phase of the film through phosphonic acid-based surface modification. We use density functional theory to study the interactions between propylphosphonic acid and the organic precursors and find that the interactions of loosely bound phosphonic acid molecules with evaporated precursors, followed by the migration of phosphonic acids through the deposited thin film, dictate the film structure between 2D and quasi-2D phases. These findings introduce new solvent-free methods for the fabrication of phase-pure quasi-2D Ruddlesden–Popper thin films and control phase selectivity across different dimensional (2D and quasi-2D) structures.

36 MATERIALS SCIENCE↗