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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Changes in Hadley circulation and intertropical convergence zone under strategic stratospheric aerosol geoengineering

Stratospheric aerosol geoengineering has been proposed as a potential solution to reduce climate change and its impacts. Here, we explore the responses of the Hadley circulation (HC) intensity and the intertropical convergence zone (ITCZ) using the strategic stratospheric aerosol geoengineering, in which sulfur dioxide was injected into the stratosphere at four different locations to maintain the global-mean surface temperature and the interhemispheric and equator-to-pole temperature gradients at present-day values (baseline). Simulations show that, relative to the baseline, strategic stratospheric aerosol geoengineering generally maintains northern winter December–January–February (DJF) HC intensity under RCP8.5, while it overcompensates for the greenhouse gas (GHG)-forced southern winter June–July–August (JJA) HC intensity increase, producing a 3.5 ± 0.4% weakening. The residual change of southern HC intensity in JJA is mainly associated with stratospheric heating and tropospheric temperature response due to enhanced stratospheric aerosol concentrations. Geoengineering overcompensates for the GHG-driven northward ITCZ shifts, producing 0.7° ± 0.1° and 0.2° ± 0.1° latitude southward migrations in JJA and DJF, respectively relative to the baseline. These migrations are affected by tropical interhemispheric temperature differences both at the surface and in the free troposphere. Further strategies for reducing the residual change of HC intensity and ITCZ shifts under stratospheric aerosol geoengineering could involve minimizing stratospheric heating and restoring and preserving the present-day tropical tropospheric interhemispheric temperature differences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Strategies to search for two-dimensional materials with long spin qubit coherence time

Two-dimensional (2D) materials that can host qubits with long spin coherence time (T 2 ) have the distinct advantage of integrating easily with existing microelectronic and photonic platforms, making them attractive for designing novel quantum devices with enhanced performance. However, the relative lack of 2D materials as spin qubit hosts, as well as appropriate substrates that can help maintain long T 2 , necessitates a strategy to search for candidates with robust spin coherence. Here, we develop a high-throughput computational workflow to predict the nuclear spin bath-driven qubit decoherence and T 2 in 2D materials and heterostructures. We initially screen 1172 2D materials and find 189 monolayers with T 2 > 1 ms, higher than that of naturally-abundant diamond. We then construct 1554 lattice-commensurate heterostructures between high-T 2 2D materials and select 3D substrates, and we find that T 2 is generally lower in a heterostructure than in the bare 2D host material; however, low-noise substrates (such as CeO 2 and CaO) can help maintain high T 2 . To further accelerate the material screening effort, we derive analytical models that enable rapid predictions of T 2 for 2D materials and heterostructures. The models offer a simple, yet quantitative, way to determine the relative contributions to decoherence from the nuclear spin baths of the 2D host and substrate in a heterostructural system. By developing a high-throughput workflow and analytical models, we expand the genome of 2D materials and their spin coherence times for the development of spin qubit platforms.

Toriyama, Michael Y. [Argonne National Laboratory ↗
DOE OSTI2024

Decoupling of redox processes from soil saturation in Arctic tundra

Permafrost thaw in warming Arctic landscapes alters hydrology and saturation-driven biogeochemical processes. Models assume that aerobic respiration occurs in drained soils while saturated soils support methanogenesis; however, saturated soils maintain redox gradients that host a range of anaerobic metabolisms. We evaluated how redox potential and redox-active solutes vary with soil moisture in the active layer of permafrost-affected acidic and non-acidic tundra hillslopes. Oxidizing conditions persisted in highly permeable organic horizons of both unsaturated tussock tundra and saturated wet sedge meadows. Redox potential decreased with depth in all soils as increasing soil bulk density restricted groundwater flow and oxygen diffusion. High concentrations of dissolved iron, phosphate, and organic carbon coincided with redox boundaries below the soil surface in acidic tundra, indicating active iron redox cycling and potential release of adsorbed phosphate during iron (oxyhydr)oxide dissolution. In non-acidic tundra, weatherable minerals affected nutrient dynamics more than redox-driven iron cycling, especially in low-lying, saturated areas where thaw reached mineral soils. The role of thaw depth and the ability of saturated soils to maintain oxidizing conditions in organic surface layers highlight the importance of soil physical properties and hydrology in predicting biogeochemical processes and greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Heavily doped n-type PbSe and PbS nanocrystals using ground-state charge transfer from cobaltocene

Colloidal nanocrystals (NCs) of lead chalcogenides are a promising class of tunable infrared materials for applications in devices such as photodetectors and solar cells. Such devices typically employ electronic materials in which charge carrier concentrations are manipulated through “doping;” however, persistent electronic doping of these NCs remains a challenge. Here, we demonstrate that heavily doped n-type PbSe and PbS NCs can be realized utilizing ground-state electron transfer from cobaltocene. This allows injecting up to eight electrons per NC into the band-edge state and maintaining the doping level for at least a month at room temperature. Doping is confirmed by inter- and intra-band optical absorption, as well as by carrier dynamics. Finally, FET measurements of doped NC films and the demonstration of a p-n diode provide additional evidence that the developed doping procedure allows for persistent incorporation of electrons into the quantum-confined NC states.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Fundamental aspects of electric double layer force-distance measurements at liquid-solid interfaces using atomic force microscopy

In this paper, atomic force microscopy (AFM) force-distance measurements are used to investigate the layered ion structure of Ionic Liquids (ILs) at the mica surface. The effects of various tip properties on the measured force profiles are examined and reveal that the measured ion position is independent of tip properties, while the tip radius affects the forces required to break through the ion layers as well as the adhesion force. Force data is collected for different ILs and directly compared with interfacial ion density profiles predicted by molecular dynamics. Through this comparison it is concluded that AFM force measurements are sensitive to the position of the ion with the larger volume and mass, suggesting that ion selectivity in force-distance measurements are related to excluded volume effects and not to electrostatic or chemical interactions between ions and AFM tip. Finally, the comparison also revealed that at distances greater than 1 nm the system maintains overall electroneutrality between the AFM tip and sample, while at smaller distances other forces (e.g., van der waals interactions) dominate and electroneutrality is no longer maintained.

25 ENERGY STORAGE↗
DOE OSTI2016

Stygofauna enhance prokaryotic transport in groundwater ecosystems

More than 97% of the world’s freshwater reserves are found in aquifers, making groundwater one of the most important resources on the planet. Prokaryotic communities in groundwater underpin the turnover of energy and matter while also maintaining groundwater purity. Thus, knowledge of microbial transport in the subsurface is crucial for maintaining groundwater health. Here, we describe for the first time the importance of stygofauna as vectors for prokaryotes. The “hitch-hiking” prokaryotes associated with stygofauna may be up to 5 orders of magnitude higher in abundance and transported up to 34× faster than bulk groundwater flow. We also demonstrate that prokaryotic diversity associated with stygofauna may be higher than that of the surrounding groundwater. Stygofauna are a newly recognized prokaryotic niche in groundwater ecosystems that have the potential to transport remediating, water purifying and pathogenic prokaryotes. Furthermore, stygofauna may influence ecosystem dynamics and health at a microbial level, and at a larger scale could be a new source of prokaryotic diversity in groundwater ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Mechanism of error-free DNA synthesis across N1-methyl-deoxyadenosine by human DNA polymerase-$\iota$

N1-methyl-deoxyadenosine (1-MeA) is formed by methylation of deoxyadenosine at the N1 atom. 1-MeA presents a block to replicative DNA polymerases due to its inability to participate in Watson-Crick (W-C) base pairing. Here we determine how human DNA polymerase-ι (Pol$\iota$) promotes error-free replication across 1-MeA. Steady state kinetic analyses indicate that Pol$\iota$ is ~100 fold more efficient in incorporating the correct nucleotide T versus the incorrect nucleotide C opposite 1-MeA. To understand the basis of this selectivity, we determined ternary structures of Polι bound to template 1-MeA and incoming dTTP or dCTP. In both structures, template 1-MeA rotates to the syn conformation but pairs differently with dTTP versus dCTP. Thus, whereas dTTP partakes in stable Hoogsteen base pairing with 1-MeA, dCTP fails to gain a “foothold” and is largely disordered. Together, our kinetic and structural studies show how Polι maintains discrimination between correct and incorrect incoming nucleotide opposite 1-MeA in preserving genome integrity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Glucocorticoid suppression of osteocyte perilacunar remodeling is associated with subchondral bone degeneration in osteonecrosis

Through a process called perilacunar remodeling, bone-embedded osteocytes dynamically resorb and replace the surrounding perilacunar bone matrix to maintain mineral homeostasis. The vital canalicular networks required for osteocyte nourishment and communication, as well as the exquisitely organized bone extracellular matrix, also depend upon perilacunar remodeling. Nonetheless, many questions remain about the regulation of perilacunar remodeling and its role in skeletal disease. We find that suppression of osteocyte-driven perilacunar remodeling, a fundamental cellular mechanism, plays a critical role in the glucocorticoid-induced osteonecrosis. In glucocorticoid-treated mice, we find that glucocorticoids coordinately suppress expression of several proteases required for perilacunar remodeling while causing degeneration of the osteocyte lacunocanalicular network, collagen disorganization, and matrix hypermineralization; all of which are apparent in human osteonecrotic lesions. Therefore, osteocyte-mediated perilacunar remodeling maintains bone homeostasis, is dysregulated in skeletal disease, and may represent an attractive therapeutic target for the treatment of osteonecrosis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Volume Labeling with Alexa-Fluor Dyes and Surface Functionalization of Highly Sensitive Fluorescent SiO2 Nanoparticles

A new synthesis approach is described that allows the direct incorporation of fluorescent labels into the volume or body of SiO2 nanoparticles. In this process, fluorescent Alexa Fluor dyes with different emission wavelengths were covalently incorporated into the SiO2 nanoparticles during their formation by the hydrolysis of tetraethoxysilane. The dye molecules were homogeneously distributed throughout the SiO2 nanoparticles. The quantum yields of the Alexa Fluor volume-labeled SiO2 nanoparticles were much higher than nanoparticles labeled using conventional organic dyes. The size of the resulting nanoparticles was controlled using microemulsion reaction media with sizes in the range of 20-100 nm and a polydispersity of <15%. In comparison with conventional surface tagged particles created by post-synthesis modification, this process maintains the physical and surface chemical properties that have the most pronounced effect on colloidal stability and interactions with their surroundings. These volume-labeled nanoparticles have proven to be extremely robust, showing excellent signal strength, negligible photobleaching, and minimal loss of functional organic components. The native or free surface of the volume-labeled particles can be altered to achieve a specific surface functionality without altering fluorescence. Their utility was demonstrated for visualizing the association of surface modified fluorescent particles with cultured macrophages. Differences in particle agglomeration and cell association were clearly associated with differences in observed nanoparticle toxicity. The capacity to maintain particle fluorescence while making significant changes to surface chemistry makes these particles extremely versatile and useful for studies of particle agglomeration, uptake, and transport in environmental and biological systems.

Wang, Wei↗
DOE OSTI2013

Nitrogen-enriched ordered mesoporous carbons through direct pyrolysis in ammonia with enhanced capacitive performance

Self-assembly of phenolic resins and a Pluronic block copolymer via the soft-template method enables the formation of well-organized polymeric mesostructures, providing an easy way for preparation of ordered mesoporous carbons (OMCs). However, direct synthesis of OMCs with high nitrogen content remains a significant challenge due to the limited availability of nitrogen precursors capable of co-polymerizing with phenolic resins without deterioration of the order of mesostructural arrangement and significant diminishment of nitrogen content during carbonization. In this work, we demonstrate pyrolysis of the soft-templated polymeric composites in ammonia as a direct, facile way towards nitrogen-enriched OMCs (N-OMCs). We find thisapproach does not require any nitrogen-containing carbon precursors or post-treatment, but takes advantage of the preferential reaction and/or replacement of oxygen with nitrogen species, generated by decomposition of ammonia at elevated temperatures, in oxygen-rich polymers during pyrolysis. It combines carbonization, nitrogen functionalization, and activation into one simple process, generating N-OMCs with a uniform pore size, large surface area (up to 1400 m 2 g -1 ), and high nitrogen content (up to 9.3 at%). More importantly, the ordering of the meso-structure is well-maintained as long as the heating temperature does not exceed 800 °C, above which (e.g., 850 °C) a slight structural degradation is observed. In conclusion, when being used as electrode materials for symmetric electric double layer capacitors, N-OMCs demonstrate enhanced capacitance (6.8 μF cm ₋2 vs. 3.2 μF cm ₋2 ) and reduced ion diffusion resistance compared to the non-NH 3 -treated sample.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Absence of cytotoxicity towards microglia of iron oxide (α-Fe2O3) nanorhombohedra

Abstract Understanding the nature of interactions between nanomaterials, such as commercially ubiquitous hematite (α-Fe2O3) nanorhombohedra (N-Rhomb) and biological systems is of critical importance for gaining insight into the practical applicability of nanomaterials. Microglia represent the first line of defense in the central nervous system (CNS) during severe injury or disease such as Parkinson's and Alzheimer's disease as illustrative examples. Hence, to analyze the potential cytotoxic effect of N-Rhomb exposure in the presence of microglia, we have synthesized Rhodamine B (RhB)-labeled α-Fe2O3 N-Rhomb, with lengths of 47 ± 10 nm and widths of 35 ± 8 nm. Internalization of RhB-labeled α-Fe2O3 N-Rhomb by microglia in the mouse brain was observed, and a dose-dependent increase in the cellular iron content as probed by cellular fluorescence was detected in cultured microglia after nanoparticle exposure. The cells maintained clear functional viability, exhibiting little to no cytotoxic effects after 24 and 48 hours at acceptable, physiological concentrations. Importantly, the nanoparticle exposure did not induce microglial cells to produce either tumor necrosis factor alpha (TNFα) or interleukin 1-beta (IL1β), two pro-inflammatory cytokines, nor did exposure stimulate the production of nitrites and reactive oxygen species (ROS), which are common indicators for the onset of inflammation. Finally, we propose that under the conditions of our experiments, i.e. in the presence of RhB labeled-α-Fe2O3 N-Rhomb maintaining concentrations of up to 100 μg mL−1 after 48 hours of incubation, the in vitro and in vivo internalization of RhB-labeled α-Fe2O3 N-Rhomb are likely to be clathrin-dependent, which represents a conventional mechanistic uptake route for most cells. Given the crucial role that microglia play in many neurological disorders, understanding the potential cytotoxic effects of these nanostructures is of fundamental importance if they are to be used in a therapeutic setting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effects of temperature and gas–liquid mass transfer on the operation of small electrochemical cells for the quantitative evaluation of CO 2 reduction electrocatalysts

In the last few years, there has been increased interest in electrochemical CO 2 reduction (CO2R). Many experimental studies employ a membrane separated, electrochemical cell with a mini H-cell geometry to characterize CO2R catalysts in aqueous solution. This type of electrochemical cell is a mini-chemical reactor and it is important to monitor the reaction conditions within the reactor to ensure that they are constant throughout the study. Here we show that operating cells with high catalyst surface area to electrolyte volume ratios (S/V) at high current densities can have subtle consequences due to the complexity of the physical phenomena taking place on electrode surfaces during CO2R, particularly as they relate to the cell temperature and bulk electrolyte CO 2 concentration. Both effects were evaluated quantitatively in high S/V cells using Cu electrodes and a bicarbonate buffer electrolyte. Electrolyte temperature is a function of the current/total voltage passed through the cell and the cell geometry. Even at a very high current density, 20 mA cm -2 , the temperature increase was less than 4 °C and a decrease of < 10% in the dissolved CO 2 concentration is predicted. In contrast, limits on the CO 2 gas-liquid mass transfer into the cells produce much larger effects. By using the pH in the cell to measure the CO 2 concentration, significant undersaturation of CO 2 is observed in the bulk electrolyte, even at more modest current densities of 10 mA cm -2 . Undersaturation of CO 2 produces large changes in the faradaic efficiency observed on Cu electrodes, with H 2 production becoming increasingly favored. Finally, we show that the size of the CO 2 bubbles being introduced into the cell is critical for maintaining the equilibrium CO 2 concentration in the electrolyte, and we have designed a high S/V cell that is able to maintain the near-equilibrium CO 2 concentration at current densities up to 15 mA cm -2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Electrochemical activity of Fe-MIL-100 as a positive electrode for Na-ion batteries

Here we investigate the electrochemical activity of metal-organic frameworks (MOFs) as positive electrodes for Na-ion batteries in coin cell configurations. The performance of Fe-MIL-100 material is highly dependent on the choice of sodium salt source, and electrolyte system. The overall capacity fades over many cycles, however the high Coulombic efficiency is maintained. This can be correlated with inaccessibility of active sites for Na intercalation, due to the increase of extra carbonaceous material inside the pores. High resolution synchrotron powder X-ray and pair distribution function analyses of the as-made and cycled electrodes reveal the structure maintains the long-range order with progressive cycling. This finding suggests that careful consideration of all variables in battery components, and especially electrolyte selection can lead to greatly improved performances.

Sava Gallis, Dorina F.↗
DOE OSTI2019

Atomic Layer Deposition of Vanadium Oxide to Reduce Parasitic Absorption and Improve Stability in n-i-p Perovskite Solar Cells for Tandems

Two critical issues associated with semi-transparent, n-i-p perovskite solar cells for 2-terminal tandem devices are parasitic absorption and long-term instability associated with the widely used spiro-OMeTAD and MoOx hole transport and buffer layers, respectively. In this work, we present an alternative hole contact bilayer that consists of a 30 nm undoped layer of spiro-TTB in conjunction with 9 nm of air-stable vanadium oxide (VOx) deposited via atomic layer deposition. The low absorption of UV and visible light in this bilayer results in the fabrication of a semi-transparent perovskite cell with 18.9 mA cm-2 of photocurrent, a 14% increase compared to the 16.6 mA cm-2 generated in a control device with 150 nm of doped spiro-OMeTAD. The ALD VOx buffer layer shows promise as a stable alternative to MoOx; an unencapsulated Cs0.17FA0.83Pb(Br0.17I0.83)3 device with ALD VOx and ITO as the top contact maintains its efficiency following 1000 hours at 85 degrees C in a N2 environment. Lastly, we use transfer matrix modeling of the optimized perovskite stack to predict its optical performance in a monolithic tandem cell with heterojunction silicon.

14 SOLAR ENERGY↗