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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗
DOE OSTI2020

An Experimental and Theoretical Study of the High Temperature Reactions of the Four Butyl Radical Isomers

The high temperature gas phase chemistry of the four butyl radical isomers (n-butyl,sec-butyl, iso-butyl, andtert-butyl) was investigated in a combined experimental and theoretical study. Organic nitrites were used as convenient and clean sources of each of the butyl radical isomers. Rate coefficients for dissociation of each nitrite were obtained experimentally and are at, or close to, the high pressure limit. Low pressure experiments were performed in a diaphragmless shock tube with laser schlieren densitometry at post-shock pressures of 65, 130, and 260 Torr and post-shock temperatures of 700-1000 K. Additional experiments were conducted with iso-butyl radicals at 805 K and 8.7 bar to elucidate changes in mechanism at higher pressures. These experiments were performed in a miniature shock tube with synchrotron-based photoionization mass spectrometry. The mass spectra confirmed that scission of the O-NO bond is the primary channel by which the precursors dissociate, but they also provided evidence of a minor channel (<7.7%) through HNO loss and formation of an aldehyde. These high pressure experiments were also used to determine the disproportionation/recombination ratio for iso-butyl radicals as 0.3. Reanalysis of the lower-temperature literature and the present data yielded rate constants for the disproportionation reaction, iso-butyl + iso-butyl = iso-butene + iso-butane. A chemical kinetics model was developed for the reactions of the butyl isomers that included new paths for highly energized adducts. These adducts are formed by the addition of H, CH 3 or C 2 H 5 to the butyl radicals. Accompanying theoretical investigations show that chemically activated pathways are competitive with stabilization of the adduct by collision under the conditions of the laser schlieren experiments. These calculations also show that at 10 bar and T< 1000 K stabilization is the only important reaction, but at higher temperatures, even at 10 bar, chemically activated product channels should also be considered. Branching fractions and rate coefficients are presented for these reactions. Furthermore, this study also highlights the importance of the radical structure for determining branching ratios for disproportionation and recombination of alkyl radicals, and these were facilitated by theoretical calculations of recombination rate coefficients for the four butyl radical isomers. Overall, the results reveal previously unknown features of butyl radical chemistry under conditions that are relevant to a wide range of applications and reaction mechanisms are presented that incorporate pressure dependent rate coefficients for the key steps.

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

High throughput exploration of the oxidation landscape in high entropy alloys

We report high entropy alloys (HEAs) have gained interest for structural applications in extreme environments. With a potentially vast chemical and phase space, there are significant opportunities to discover superior performing alloys. Crucial for most high-temperature applications is understanding and mitigating the oxidation behavior of these chemically complex alloys. Most experimental and computational HEA studies have focused on a limited set of compositions and only a fraction these compositions have been characterized for oxidation. We present a high-throughput framework that utilizes density-functional theory (DFT) in concert with a combined machine-learning model and grand-canonical linear programming for assessing phase stability, phase-fraction, chemical activity and high-temperature survivability of arbitrary HEAs. This framework considers temperature dependent contributions to the Gibbs energy of the competing phases arising from short-range order and vibrational entropy. We demonstrate the effectiveness of the framework by assessing the thermodynamic stability, oxidation behavior, chemical activity, and phase decomposition of body-centered cubic Mo-W-Ta-Ti-Zr refractory HEAs. A total of 51 compositions were analyzed and ranked in order of their survivability based on the Pareto-front analysis. Oxidation was performed at 1373 K on fours samples in air showing the difference in oxidation behavior determined experimentally through scale thickness and their mass changes. The insights on oxidation behavior presented in this work will enable the fast assessment of technologically useful HEAs needed for future structural application in extreme conditions

36 MATERIALS SCIENCE↗
DOE OSTI2022

Gas-Phase Formation of 1,3,5,7-Cyclooctatetraene (C 8 H 8 ) through Ring Expansion via the Aromatic 1,3,5-Cyclooctatrien-7-yl Radical (C 8 H 9 • ) Transient

Gas-phase 1,3,5,7-cyclooctatetraene (C 8 H 8 ) and triplet aromatic 1,3,5,7-cyclooctatetraene (C 8 H 8 ) were formed for the first time through the bimolecular methylidyne radicals (CH) - 1,3,5-cycloheptatriene (C 7 H 8 ) reactions under single collision conditions on the doublet surface. The reaction involves methylidyne radical addition to the olefinic pi electron system of 1,3,5-cycloheptatriene followed by isomerization and ring expansion to aromatic 1,3,5-cyclooctatrien-7-yl radical (C 8 H 9 •). The chemically activated doublet radical intermediate undergoes unimolecular decomposition to 1,3,5,7-cyclooctatetraene. Substituted 1,3,5,7-cyclooctatetraene molecules can be prepared in the gas phase with hydrogen atom(s) in the 1,3,5-cycloheptatriene reactant being replaced by organic side groups. Furthermore, these findings are also of potential interest to organometallic chemists by expanding the synthesis of exotic transition metal complexes incorporating substituted 1,3,5,7-cyclooctatetraene dianion (C 8 H 8 2- ) ligands and to untangle the unimolecular decomposition of chemically activated and substituted 1,3,5-cyclooctatrien-7-yl radical eventually gaining a fundamental insight of their bonding chemistry, electronic structures, and stabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Atmospheric Composition Change: Climate-Chemistry Interactions

Chemically active climate compounds are either primary compounds such as methane (CH4), removed by oxidation in the atmosphere, or secondary compounds such as ozone (O3), sulfate and organic aerosols, formed and removed in the atmosphere. Man-induced climate-chemistry interaction is a two-way process: Emissions of pollutants change the atmospheric composition contributing to climate change through the aforementioned climate components, and climate change, through changes in temperature, dynamics, the hydrological cycle, atmospheric stability, and biosphere-atmosphere interactions, affects the atmospheric composition and oxidation processes in the troposphere. Here we present progress in our understanding of processes of importance for climate-chemistry interactions, and their contributions to changes in atmospheric composition and climate forcing. A key factor is the oxidation potential involving compounds such as O3 and the hydroxyl radical (OH). Reported studies represent both current and future changes. Reported results include new estimates of radiative forcing based on extensive model studies of chemically active climate compounds such as O3, and of particles inducing both direct and indirect effects. Through EU projects such as ACCENT, QUANTIFY, and the AEROCOM project, extensive studies on regional and sector-wise differences in the impact on atmospheric distribution are performed. Studies have shown that land-based emissions have a different effect on climate than ship and aircraft emissions, and different measures are needed to reduce the climate impact. Several areas where climate change can affect the tropospheric oxidation process and the chemical composition are identified. This can take place through enhanced stratospheric-tropospheric exchange of ozone, more frequent periods with stable conditions favouring pollution build up over industrial areas, enhanced temperature-induced biogenic emissions, methane releases from permafrost thawing, and enhanced concentration through reduced biospheric uptake. During the last 510 years, new observational data have been made available and used for model validation and the study of atmospheric processes. Although there are significant uncertainties in the modelling of composition changes, access to new observational data has improved modelling capability. Emission scenarios for the coming decades have a large uncertainty range, in particular with respect to regional trends, leading to a significant uncertainty range in estimated regional composition changes and climate impact.

Atmosphere climate chemistry↗
DOE OSTI2021

Hydration of potassium citrate-activated BOF slag

Basic Oxygen Furnace (BOF) slag is currently utilized with low-grade applications or landfilled. Here, we investigate a novel route to upgrade BOF slag to a high-performance binder by chemical activation with tri-potassium citrate. The impact of tri-potassium citrate on hydration and phase assemblage of BOF slag is analyzed with a multi-technique approach. Results reveal that the addition of tri-potassium citrate considerably enhances the reactivity of brownmillerite and accelerates the hydration of belite at early ages. The majority of brownmillerite hydrates within 24 h, and the reaction kinetics is controlled by the activator dosage. The main products of BOF slag hydration are siliceous hydrogarnet and C-S-H gel. Acting as a strong water reducer, tri-potassium citrate enables the manufacture of slag pastes with high compressive strength (up to 75 MPa at 28 days) and low porosity. Leaching of heavy metals from the slag pastes fulfills the Dutch Soil Quality Decree limits.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Binder-Free Wood Converted Carbon for Enhanced Water Desalination Performance

Here, the design and synthesis of high-performance and economical carbon electrodes play a critical role in developing energy-efficient water desalination technologies. As a sustainable approach, low-cost and abundant biomass materials are promising candidates to prepare porous carbon for capacitive deionization. In this study, binder-free porous carbon sheets are successfully prepared using natural balsa, pine, and basswood by thermal carbonization and treated by chemical activation. The carbon electrode materials converted from balsa and pine exhibit a comparable salt adsorption performance by capacitive deionization due to the extensive surface area, substantial electrical property, and superior hydrophilic performance. The following activation treatment of the balsa-converted carbon further enhances the surface and electrical properties and benefits the desalination performance. The salt adsorption capacity of the activated balsa electrode exhibits 12.45 mg g -1 . Additionally, 19.52 mg g -1 Pb 2+ and 20.06 mg g -1 Cr 3+ heavy metal adsorption capacity is also observed with the activated balsa electrode in 100 mg L -1 PbCl 2 and 50 mg L -1 CrCl 3 , respectively. To the best of authors’ knowledge, this is the highest NaCl adsorption capacity performance reported thus far by using pure wood converted carbon as the electrode, and these promising results indicate that activated balsa is an extraordinary material for water desalination.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Multimaterial 3D Printing in Activating Bath Enables In Situ Polymerization of Thermosets with Intricate Geometries and Diverse Elastic Behaviors

Polydicyclopentadiene, p(DCPD), is a high‐performance thermoset valued for its exceptional toughness, strength, and stiffness. When copolymerized with 1,5‐cyclooctadiene (COD), its mechanical properties can be tuned from glassy to rubbery at room temperature. While frontal polymerization enables a rapid and energy‐efficient route to 3D print DCPD‐based materials, challenges such as ink shelf life and gravitational distortion, especially in direct ink writing of soft COD‐rich formulations, must be considered. Here, a complementary chemical strategy is presented, embedded 3D printing, that enables localized in situ polymerization of printed DCPD/COD inks within a reactive support matrix. The matrix provides both physical support and a reservoir of chemical activator, which diffuses into the ink, activates a latent bis(N‐heterocyclic carbene) Ru precatalyst, and initiates ring‐opening metathesis polymerization. Curing begins at the ink–matrix interface and propagates inward via diffusion, stabilizing the interface and preventing capillary‐driven deformation regardless of the matrix yield stress. This approach eliminates the need for cold storage, external curing, or photoinitiation, significantly expanding the processing window. Using this method, diverse thermosetting and elastomeric architectures are fabricated with features as small as 5 µm and aspect ratios of 100, including interlinked chains, shallow spherical shells exhibiting snap‐through buckling, and hair‐like fin arrays inaccessible through traditional techniques.

chemical activation↗
DOE OSTI2020

Mining a human transcriptome database for chemical modulators of NRF2

Nuclear factor erythroid-2 related factor 2 (NRF2) encoded by the NFE2L2 gene is a transcription factor critical for protecting cells from chemically-induced oxidative stress. We developed computational procedures to identify chemical modulators of NRF2 in a large database of human microarray data. A gene expression biomarker was built from statistically-filtered gene lists derived from microarray experiments in primary human hepatocytes and cancer cell lines exposed to NRF2-activating chemicals (oltipraz, sulforaphane, CDDOIm) or in which the NRF2 suppressor Keap1 was knocked down by siRNA. Directionally consistent biomarker genes were further filtered for those dependent on NRF2 using a microarray dataset from cells after NFE2L2 siRNA knockdown. The resulting 143-gene biomarker was evaluated as a predictive tool using the correlation-based Running Fisher algorithm. Using 59 gene expression comparisons from chemically-treated cells with known NRF2 activating potential, the biomarker gave a balanced accuracy of 93%. The biomarker was comprised of many well-known NRF2 target genes (AKR1B10, AKR1C1, NQO1, TXNRD1, SRXN1, GCLC, GCLM), 69% of which were found to be bound directly by NRF2 using ChIP-Seq. NRF2 activity was assessed across ~9840 microarray comparisons from ~1460 studies examining the effects of ~2260 chemicals in human cell lines. A total of 260 and 43 chemicals were found to activate or suppress NRF2, respectively, most of which have not been previously reported to modulate NRF2 activity. Using a NRF2-responsive reporter gene in HepG2 cells, we confirmed the activity of a set of chemicals predicted using the biomarker. The biomarker will be useful for future gene expression screening studies of environmentally-relevant chemicals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Targeted masking enables stable cycling of LiNi 0.6 Co 0.2 Mn 0.2 O 2 at 4.6V

Layered LiNi x Co y Mn 1–x-y O 2 (NCM, or NCMxy(1-x-y)) is a dominant family of cathode materials for lithium-ion batteries (LIBs) due to its high energy density. Among all NCM cathode materials, NCM622 possess the optimal energy density at high potential (≥ 4.6 V vs. Li/Li + ). However, the practical application of NCM622 at high voltage (≥ 4.6 V) is limited by its parasitic reactions and associated safety concerns. Completely physical isolation has been considered as the main approach to mitigate the parasitic reaction. It has also been previously demonstrated that the interface reaction has active site selectivity, and that the reactivity of the active sites can effectively suppressed by blocking the chemically active sites. Herein, a targeted masking by LiFePO 4 @C nanoplates is reported to unlock the stable performance of NCM622 up to 4.6 V vs. Li/Li + . The (targeted masked-NCM622)|graphite pouch cell shows 86.5% capacity retention after 1000 cycles and its maximum temperature during thermal runaway is dramatically reduced from 570 °C to 415 °C. Systematic in/ex situ characterizations, first-principles calculations and half/pouch targeted LiFePO 4 @C covers the surface of NCM partcell evaluation prove that PO 4 3- is preferentially adsorbed on transition metal sites, stabilizing both the transition metal ions and oxygen ions on the surface against the ethylene carbonate-containing traditional electrolyte even under high voltage (≥ 4.6 V vs. Li/Li + ). Furthermore, this work opens up new venue for rational design of high-performance cathode materials through a low-cost and scalable decoration process, and reveal a new understanding of interfacial activity of materials.

25 ENERGY STORAGE↗
NASA NTRS1988

Heterogeneous physicochemistry of the winter polar stratosphere

Present chemical theories of the Antarctic ozone hole assume that heterogeneous reactions involving polar stratospheric clouds (PSCs) are the precursor of springtime ozone depletions. However, none of the theories quantify the rates of proposed heterogeneous processed, and none utilize the extensive data base on PSC's. Thus, all of the theories must be considered incomplete until the heterogeneous mechanisms are properly defined. A unified treatment developed of the cloud related processes, both physical and chemical, and the importance of these processes using observation data is calibrated. The rates are compared competitive heterogeneous processes to place reasonable limits on critical mechanisms such as the denitrification and dechlorination of the polar winter stratosphere. Among the subjects addressed here are the physical/chemical properties of PSC's including their relevant microphysical, optical and compositional characteristics, mass transfer rates of gaseous constituents to cloud particles, adsorption, accommodation and sticking coefficients on cloud particles, time constants for condensation, absorption and other microphysical processes, effects of solubility and vapor pressure on cloud composition, the statistics of cloud processing of chemically active condensible species, rate limiting steps in heterogeneous chemical reactions, and the nonlinear dependence of ozone loss on physical and chemical parameters.

Turco, R. P.↗
DOE OSTI2021

Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS 2 – predictions from DFT+KMC

In the quest for cheap and efficient catalysts for alcohol synthesis from syngas, a material of interest is single-layer MoS2 owing to its low cost, abundancy, and flexible structure. Because of the inertness of its basal plane, however, it is essential to find ways that make it catalytically active. Herein, by means of density functional theory based calculations of reaction pathways and activation energy barriers and accompanying kinetic Monte Carlo simulations, we show that while S vacancy row structures activate the MoS 2 basal plane, further enhancement of chemical activity and selectivity can be achieved by interfacing the MoS 2 layer with a metallic support. When defect-laden MoS2 is grown on Cu(111), there is not only an increase in the active region (surface area of active sites) but also charge transfer from Cu to MoS 2 , resulting in a shift of the Fermi level such that the frontier states (d orbitals of the exposed Mo atoms) appear close to it, making the MoS 2 /Cu(111) system ready for catalytic activity. Finally, our calculated thermodynamics of reaction pathways lead to the conclusion that the Cu(111) substrate promotes both methanol and ethanol as the products, while kinetic Monte Carlo simulations suggest a high selectivity toward the formation of ethanol.

2D materials↗
NASA NTRS2004

Zeolite Formation and Weathering Processes in Dry Valleys of Antartica: Martian Analogs

Terrestrial weathering processes in cold-desert climates such as the Dry Valleys of Antarctica may provide an excellent analog to chemical weathering and diagenesis of soils on Mars. Detailed studies of soil development and the chemical and mineralogical alterations occurring within soil columns in Wright Valley, Antarctica show incredible complexity in the upper meter of soil. Previous workers noted the ice-free Dry Valleys are the best terrestrial approximations to contemporary Mars. Images returned from the Pathfinder and Spirit landers show similarities to surfaces observed within the Dry Valleys. Similarities to Mars that exist in these valleys are: mean temperatures always below freezing (-20 C), no rainfall, sparse snowfall-rapidly removed by sublimation, desiccating winds, diurnal freeze-thaw cycles (even during daylight hours), low humidity, oxidative environment, relatively high solar radiation and low magnetic fields . The Dry Valley soils contain irregular distributions and low abundances of soil microorganisms that are somewhat unusual on Earth. Physical processes-such as sand abrasion-are dominant mechanisms of rock weathering in Antarctica. However, chemical weathering is also an important process even in such extreme climates. For example, ionic migration occurs even in frozen soils along liquid films on individual soil particles. It has also been shown that water with liquid-like properties is present in soils at temperatures on the order of approx.-80 C and it has been observed that the percentage of oxidized iron increases with increasing soil age and enrichments in oxidized iron occurs toward the surface. The presence of evaporates is evident and appear similar to "evaporite sites" within the Pathfinder and Spirit sites. Evaporites indicate ionic migration and chemical activity even in the permanently frozen zone. The presence of evaporates indicates that chemical weathering of rocks and possibly soils has been active. Authogenic zeolites have been identified within the soil columns because they are fragile; i.e. they are euhedral, unabraded, and unfractured, strongly suggesting in situ formation. Their presence in Antarctic samples is another indication that diagenic processes are active in cold-desert environments. The presence of zeolites, and other clays along with halites, sulfates, carbonates, and hydrates are to be expected within the soil columns on Mars at the Gusev and Isidis Planitia regions. The presence of such water-bearing minerals beneath the surface supplies one of the requirements to support biological activity on Mars.

Gibson, E. K., Jr.↗
DOE OSTI2021

First steps toward predicting corrosion behavior of structural materials in molten salts

To address the need for physics-based models to predict corrosion behavior of materials in molten salts, here we propose potential methods to aid in selection of optimum materials for structural components in molten salt powered technologies. In the present work, the role of alloy thermodynamics and kinetics on governing corrosion rates of Ni-based alloys will be discussed combining experimental and computational methods. A few strategies are presented to quantify corrosion rates of Ni-based materials isothermally exposed in purified KCl-MgCl 2 salts at 600° C-800° C. The influence of capsule material, potential corrosion products and role of alloy composition on the observed corrosion rates was discussed with coupled thermodynamic-kinetic models. Larger depths of corrosion attack were observed in alloy 230 specimens compared to other alloys under similar conditions was attributed to the much higher chemical activity of Cr in the alloy that results in a larger Cr chemical potential gradient.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-temperature phonon-mediated superconductivity in monolayer Mg 2 B 4 C 2

A two-dimensional material – Mg 2 B 4 C 2 , belonging to the family of the conventional superconductor MgB 2 , is theoretically predicted to exhibit superconductivity with critical temperature T c estimated in the 47–48 K range (predicted using the McMillian-Allen-Dynes formula) without any tuning of external parameters such as doping, strain, or substrate-induced effects. The origin of such a high intrinsic T c is ascribed to the presence of strong electron-phonon coupling and large density of states at the Fermi level. This system is obtained after replacing the chemically active boron-boron surface layers in a MgB 2 slab by chemically inactive boron-carbon layers. Hence, the surfaces of this material are inert. Our calculations confirm the stability of 2D Mg 2 B 4 C 2 . We also find that the key features of this material remain essentially unchanged when its thickness is increased by modestly increasing the number of inner MgB 2 layers.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Composition measurements of the 1989 Arctic winter stratosphere by airborne infrared solar absorption spectroscopy

The paper reports simultaneous measurements of the stratospheric burdens of H2O, HDO, OCS, CO2, O3, N2O, CO, CH4, CF2Cl2, CFCl3, CHF2Cl, C2H6, HCN, NO, NO2, HNO3, ClNO3, HOCl, HCl, and HF made by the JPL MkIV interferometer on board the NASA DC-8 aircraft during January and early February 1989 as part of the Airborne Arctic Stratosphere Experiment. Data were obtained on 11 flights at altitudes of up to 12 km over a geographic region covering the NE Atlantic Ocean, Iceland, and Greenland. Analyses of the chemically active gases reveal highly perturbed conditions within the vortex. The ClNO3 abundance was chemically enhanced near the edge of the vortex but was then depleted inside. NO2 was severely depleted inside the vortex. In contrast to Antarctica, H2O and HNO3 were both more abundant inside the vortex than outside. It is suggested that although the Arctic vortex did not get cold enough to produce any dehydration, or as vertically extensive denitrification as occurred in Antarctica, nevertheless, enough heterogeneous chemistry occurred to convert over 90 percent of the inorganic chlorine to active forms in the 14- to 27-km altitude range by early February 1989.

Toon, G. C.↗