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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Structural Phase Transitions in the van der Waals Ferromagnets Fe x Pd y Te 2

Two-dimensional van der Waals (vdW) magnets are attracting significant attention, both as platforms for studying fundamental magnetic interactions and for the exciting possibility of utilizing them as building blocks in devices and heterostructures, which may lead to new physical phenomena and functionalities. Here, we provide a detailed study of the crystal structure and physical properties of the recently discovered vdW ferromagnet FePd 2 Te 2 . We find this compound has a relatively wide width of formation, and grow single crystals with compositions Fe x Pd y Te 2 where x ranges from 0.9 to 1.1 and y from 1.8 to 2.5, respectively. Temperature-dependent X-ray diffraction and transport measurements reveal that a first-order structural transition occurs in the range of T = 360–420 K, where the critical temperature, modulation wave vector, and corresponding room-temperature crystal structures all depend on chemical composition. Above the transition, the compounds with Pd fraction y > 2 adopt a disordered derivative of the tetragonal FeTe structure, with the Fe layer showing mixed Fe/Pd occupancy and the extra Pd atoms partially occupying interstitial sites. Below 370 K, the structure is incommensurately modulated, likely associated with the complex ordering of Pd/Fe atoms in the metal layers or the interstitial Pd in the vdW gaps. For y < 2, the composition Fe 1.1 Pd 1.8 Te 2 has monoclinic symmetry at room temperature that is consistent with the reported structure of FePd 2 Te 2 . This phase undergoes a structural transition at 420 K for which the high temperature structure is yet to be determined; however, based on the similarities with the y > 2 compounds, we speculate that its T > 420 K structure is also tetragonal. Importantly, the high temperature, symmetry-breaking structural transition observed here provides a likely explanation for the origin of the structural domains previously observed in FePd 2 Te 2 . All compounds investigated in the Fe x Pd y Te 2 series show metallic behavior, with magnetic characterization indicating that they are easy-plane, hard, ferromagnets with T C spanning 98–180 K. Both the critical temperature for the structural transition and the Curie temperature are moderately suppressed with increasing Pd fraction y and corresponding decreasing Fe fraction x, indicating that synthetic control over x and y paves way for the further exploration of these compounds.

crystal structure↗
DOE OSTI2023

Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content

The utilization of crosslinking as a technique to limit excess water uptake in ion exchange membranes is a well-established approach. However, traditional methods involve performing the crosslinking reaction before the membrane self-segregates into hydrophilic and hydrophobic domains upon exposure to water. In this study, we employ numerical and molecular simulations to explore the potential of post-hydration crosslinking of the polymer at subsaturated conditions. This process allows for the development of a nanosegregated morphology, which establishes well-connected but narrow water channels, while limiting additional sorption of water. The significant reduction in membrane swelling observed in our study indicates that post-hydration crosslinking could be a promising approach to regulate water uptake in ion exchange membranes. Here based on our analyses, we propose chemical crosslinking strategies that may yield high membrane gel fractions.

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 OSTI2026

Microstructure of amide-functionalized polyethylenes determined by NMR relaxometry

Amidation of polyethylenes creates a range of amide-containing materials with enhanced properties, but the effect of these functional groups on the microstructure of these new materials is not known. Here we employ solid-state nuclear magnetic resonance (NMR) techniques to analyze the microstructure of amide-modified polyethylenes. While a decrease in crystallinity was observed with increasing amounts of functionalization, we found by measuring the chain mobility of the crystalline, amorphous, and interphasial regions of the polyethylenes with NMR relaxation techniques that the grafted amidyl groups partition into the rigid amorphous fraction (RAF) between the crystalline and amorphous regions. The chemical specificity of these NMR experiments creates precise assessments of the location of functional groups within the materials. Together, these insights into the microstructure and morphology of amide-containing polyethylenes lay a foundation for a deeper understanding of the structure and properties of functional polyolefins.

Haber, Shira [Lawrence Berkeley National Laborator↗
DOE OSTI2021

Quantitative 2D thermometry in turbulent sooting non-premixed flames using filtered Rayleigh scattering

This paper demonstrates the application of a thermometry method in turbulent sooting non-premixed flames using filtered Rayleigh scattering (FRS). Fuel tailoring is used to establish a specific C 2 H 2 -based fuel mixture such that temperature can be determined accurately by a single FRS measurement over the entirety of mixture fraction space, or equivalently, for all relevant thermo-chemical states. Evaluation is performed in a hierarchy of flows to establish measurement precision and accuracy. Initial assessments in a series of heated fuel mixtures; non-sooting, near-adiabatic flat flames; and laminar non-premixed sooting flames show accuracy of the approach over a full range of expected temperatures and high single-shot measurement precision (e.g., 65 < <#comment/> S N R < <#comment/> 80 ) for temperatures between 1900 and 2200 K. Subsequently, 2D temperature measurements are evaluated in a turbulent non-premixed sooting flame. For the current fuel mixture, the local mixture-averaged Rayleigh scattering cross section is nearly constant over all composition space, and thus traditional laser Rayleigh scattering (LRS) is used as a measurement standard in the absence of soot. The results show excellent agreement between the proposed FRS thermometry approach and LRS in non-sooting regions. In the presence of soot, the proposed FRS-based approach shows no signs of interference. In addition, 2D temperature imaging shows high SNR (60–74) over all temperature conditions. Thus, we believe the proposed methodology successfully provides a high-resolution 2D temperature method under turbulent sooting flame conditions.

Pu, Jinpeng↗
DOE OSTI2020

The Near-infrared Spectrum of the Nuclear Star Cluster: Looking below the Tip of the Iceberg, and Comparisons with Extragalactic Nuclei

Long-slit near-infrared (NIR) spectra of the Galactic nuclear star cluster (NSC) are discussed. The spectra sample the major axis of the NSC out to its half-light radius. The absorption spectrum of the central regions of the NSC is averaged over angular scales of tens of arc seconds in order to sample globular cluster-like total luminosities, and the results are compared with model spectra. The equivalent widths of Na i2.21 μm and Ca 2.26 μm outside of the center of the NSC, where light from nuclear bulge stars contributes a large fraction to the total flux, are consistent with solar chemical mixtures. In contrast, the equivalent widths of Na i2.21 μm and Ca i2.26 μm near the center of the NSC are larger than expected from models with solar chemical mixtures, even after light from the brightest evolved stars is removed. The depths of spectroscopic features changing along the major axis of the NSC are consistent with imaging studies that have found evidence of population gradients in the NSC. That Na i2.21 μm and Ca i2.26 μm are deeper than predicted for solar chemical mixtures over a range of evolutionary states is consistent with previous studies that find that the majority of stars near the center of the NSC formed from material that had nonsolar chemical mixtures. The depths of the Na i2.21 μm and Ca i2.26 μm features in the central regions of the NSC are comparable to those in the nuclear spectrum of the early-type Virgo disk galaxy NGC 4491, and are deeper than in the central spectra of NGC 253 and 7793. A spectrum of nebular emission and the youngest stars near the galactic center is also extracted. The equivalent widths of emission features in the extracted NIR spectrum are similar to those in the nuclear spectrum of NGC 253, and it is argued that this agreement is best achieved if the current episode of star formation near the center of the NSC has been in progress for at least a few megayears.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1971

Meteorites and the early solar system

Chondrite classification, primordial matter composition and early solar system chemical processes, discussing cosmic gas condensation and refractory element fractionation

Anders, E.↗
NASA NTRS1982

The lunar regolith - Comparative studies of the Apollo and Luna sites. Chemistry of soils from Apollo 17, Luna 16, 20, and 24

The present investigation represents an extension of a comparative regolith study reported by Labotka et al. (1980) to the Apollo 17 site and to the east limb of the moon (Luna 16, 20, and 24 sites). Chemical systematics are considered, taking into account major and minor element characteristics, and large ion-lithophile patterns (K, REE, and Th). Attention is also given to chemical mixing calculations and the significance of the fine fraction. It is found that the chemistries of 1000-90, 90-20, and 20-10 micrometer size fractions are very similar to each other but quite different from the 'less than 10 micrometer' fine fractions. The 'less than 10 micrometer' fine fractions, which comprise about 5 to 20% of the bulk soils, are consistently more feldspathic and enriched in LIL-rich material relative to the coarse fractions in all soils. The KREEP type is different at each site and is largely derived locally.

Laul, J. C.↗
NASA NTRS1985

Liquid rocket combustor computer code development

The Advanced Rocket Injector/Combustor Code (ARICC) that has been developed to model the complete chemical/fluid/thermal processes occurring inside rocket combustion chambers are highlighted. The code, derived from the CONCHAS-SPRAY code originally developed at Los Alamos National Laboratory incorporates powerful features such as the ability to model complex injector combustion chamber geometries, Lagrangian tracking of droplets, full chemical equilibrium and kinetic reactions for multiple species, a fractional volume of fluid (VOF) description of liquid jet injection in addition to the gaseous phase fluid dynamics, and turbulent mass, energy, and momentum transport. Atomization and droplet dynamic models from earlier generation codes are transplated into the present code. Currently, ARICC is specialized for liquid oxygen/hydrogen propellants, although other fuel/oxidizer pairs can be easily substituted.

Liang, P. Y.↗
NASA NTRS1991

Progress in the development of PDF turbulence models for combustion

A combined Monte Carlo-computational fluid dynamic (CFD) algorithm was developed recently at Lewis Research Center (LeRC) for turbulent reacting flows. In this algorithm, conventional CFD schemes are employed to obtain the velocity field and other velocity related turbulent quantities, and a Monte Carlo scheme is used to solve the evolution equation for the probability density function (pdf) of species mass fraction and temperature. In combustion computations, the predictions of chemical reaction rates (the source terms in the species conservation equation) are poor if conventional turbulence modles are used. The main difficulty lies in the fact that the reaction rate is highly nonlinear, and the use of averaged temperature produces excessively large errors. Moment closure models for the source terms have attained only limited success. The probability density function (pdf) method seems to be the only alternative at the present time that uses local instantaneous values of the temperature, density, etc., in predicting chemical reaction rates, and thus may be the only viable approach for more accurate turbulent combustion calculations. Assumed pdf's are useful in simple problems; however, for more general combustion problems, the solution of an evolution equation for the pdf is necessary.

Hsu, Andrew T.↗
NASA NTRS1994

Interstellar Ice and Dust: The Feedstock of the Solar System

Studying the chemical and isotopic composition of interstellar ice and dust provides insight into the composition and chemical history of the solid bodies in the solar nebula and the nature of the material subsequently brought into the inner part of the solar system by comets and meteorites. It is now possible to probe the composition of these microscopic interstellar particles (some hundreds of light years away), thanks to substantial progress in two areas: astronomical spectroscopic techniques in the middle-infrared, the spectral region most diagnostic of composition; and laboratory simulations which realistically reproduce the critical conditions in various interstellar environments. High quality infrared spectra of many different astronomical sources, some associated with dark molecular clouds, and others in the diffuse interstellar medium (DISM) are now available. What comparisons of these spectra with laboratory spectra tell us about the complex organic components of these materials is the subject of this talk. Most interstellar material is concentrated in large molecular clouds where simple molecules are formed by gas phase and dust grain surface reactions. Gaseous species (except H2) striking the cold (10K) dust will stick, forming an icy grain mantle. This accretion, coupled with energetic particle bombardment and UV photolysis, will produce a complex chemical mixture containing volatile, non-volatile, and isotopically fractionated species. One can compare spectra of the diffuse and dense interstellar medium with the spectra of analogs produced in the laboratory under conditions which mimic those in these different environments. In this way one can determine the composition and abundances of the major constituents present and place general constraints on the types and relative abundances of organics coating the grains. Ices in dense clouds contain H2O, CH3OH, CO, perhaps some NH3 and H2CO, as well as nitriles and ketones or esters. There is some evidence that the later, more complex species, are also present on the grains in the DISM. The evidence for these materials, in addition to carbon rich materials such as amorphous carbon, microdiamonds, and polycyclic aromatic hydrocarbons will be reviewed and the possible connection with meteoritic organics will be discussed.

Allamandola, L. J.↗
NASA NTRS1995

Astronomical Problems and Laboratory Solutions

Studying the chemical and isotopic composition of interstellar ice and dust provides insight into the composition and chemical history of the solid bodies in the solar nebula and the nature of the material subsequently brought into the inner part of the solar system by comets and meteorites. It is now possible to probe the composition of these microscopic interstellar particles (some hundreds of light years away), thanks to substantial progress in two areas: astronomical spectroscopic techniques in the middle-infrared, the spectral region most diagnostic of composition; and laboratory simulations which realistically reproduce the critical conditions in various interstellar environments. High quality infrared spectra of many different astronomical sources, some associated with dark molecular clouds, and others in the diffuse interstellar medium (DISM) are now available. What comparisons of these spectra with laboratory spectra tell us about the complex organic components of these materials is the subject of this talk. Most interstellar material is concentrated in large molecular clouds where simple molecules are formed by gas phase and dust grain surface reactions. Gaseous species (except H2) striking the cold (10K) dust will stick, forming an icy grain mantle. This accretion, coupled with energetic particle bombardment and UV photolysis, will produce a complex chemical mixture containing volatile, non-volatile, and isotopically fractionated species. One can compare spectra of the diffuse and dense interstellar medium with the spectra of analogs produced in the laboratory under conditions which mimic those in these different environments. In this way one can determine the composition and abundances of the major constituents present and place general constraints on the types and relative abundances of organics coating the grains. Ices in dense clouds contain H2O, CH3OH, CO, perhaps some NH3 and H2CO, as well as nitriles and ketones or esters. there is some evidence that the later, more complex species, are also present on the grains in the DISM. The evidence for these materials, in addition to carbon rich materials such as amorphous carbon, microdiamonds, and polycyclic aromatic hydrocarbons will be reviewed and the possible connection with meteoritic organics will be discussed.

Allamandola, L. J.↗
NASA NTRS1999

Novel Method Used to Inspect Curved and Tubular Structural Materials

At the NASA Lewis Research Center, a technique for the ultrasonic characterization of plates has been extended to tubes and to curved structures in general. In this technique, one performs measurements that yield a thickness-independent value of the local through-the-thickness speed of sound in a specimen. From such measurements at numerous locations across the specimen, one can construct a map of velocity as a function of location. The gradients of velocity indicated by such a map indicate local through-the-thickness-averaged microstructural parameters that affect the speed of sound. Such parameters include the pore volume fraction, mass density, fiber volume fraction (in the case of a composite material), and chemical composition. Apparatus was designed to apply the technique to tubular and other curved specimens.

Roth, Don J.↗
NASA NTRS2020

Investigating Relationships Between Geochemistry and Physical Grain Characteristics Along a Glacio-Fluvial-Aeolian Sediment Transport Pathway Using µXRF

Iceland’s basaltic volcanic rocks and glacial, fluvial, and aeolian landscapes resemble those studied on Mars, which makes it an ideal location to study the evolution of basaltic landscapes, the weathering and alteration of basaltic sediments in cold and wet environments, and the generation of a basaltic sedimentary record. The SAND-E: Semi-Autonomous Navigation for Detrital Environments project examines physical and chemical changes in sediments transported through basaltic fluvial and aeolian environments, and tests operational scenarios, which include a drone and a robotic rover instrumented with autonomous terrain analysis software. As part of the SAND-E project, we examined a glacial outwash plain at Skjaldbreiðauhraun, in SW Iceland. This study uses micro X-ray fluorescence (μXRF) to examine the chemical and physical properties of unconsolidated sediment-size fractions from 710 μm to < 63 μm along a downstream transect from a glacial sourced watershed. μXRF is ideally suited for this task because it maps elemental distributions at sub-grain scales thereby allowing a direct correlation between grainsize, grain shape, and chemistry. It is also a good analog technique for the Mars 2020 mission equipped with the PIXL (Planetary Instrument for X-ray Lithochemistry) that will be deployed at Jezero Crater, Mars.

Champion, E.↗
NASA NTRS2020

Dust from Mars-Analog Plains (Iceland): Physico-Compositional Properties as a Function of Grain-Size Fraction

Dust is a key component of the geological and climatic systems of Earth and Mars. On Mars, dust is ubiquitous. It coats rocks and soils, and, in the atmosphere, it interacts strongly with solar and thermal radiation. Yet, key questions remain about the genesis and fate of martian dust, as well as its sources, composition, and properties. We collected wind-blown dust from basaltic plains in SW Iceland at Skjaldbreiðauhraun that represent a geologic Mars-analog environment. Icelandic dust differs from the typical continental sources (e.g. Sahara, Asia) because of its basaltic volcanogenic origin, which is similar to Mars. Dust collection took place in July of 2019 as a complementary project to the SAND-E: Semi-Autonomous Navigation for Detrital Environments project. Here we report preliminary analyses of this Mars-analog dust material, with the goal of understanding the processes that control the physico-chemical proper-ties of the different grain-size fractions.

Nachon, Marion↗
DOE OSTI2023

Assessing the Behavior of Moderately Volatile Elements on the Moon in Order to Constrain Processes of Magmatic Evolution and Planetary Accretion

Heterogeneous isotopic compositions of Zn and Ga in lunar basalts and highlands rocks indicate that secondary processing affected the stable isotopic composition of major lunar reservoirs. It follows that these fractionating processes must be identified and characterized in order to make robust estimates for the isotopic composition of the mare basalt source regions or the bulk silicate Moon (BSM). Contrary to previous assertions (e.g., Kato & Moynier, 2017), MVEs such as Zn and Ga do not behave similarly on the Moon, in line with differences in their chemical behavior and volatility. There is clear evidence that impact reworking fractionates zinc isotopes but, in addition, zinc isotopes are also highly sensitive to the formation of Ti-bearing oxides such as ilmenite. In contrast, gallium is far less susceptible to volatile reworking, but its isotopic composition is fractionated during incorporation into plagioclase (Wimpenny et al., 2022; Render et al., 2023). Based on these findings we conclude that current isotopic compositions of Zn and Ga in lunar rocks, such as those measured for the mare basalt suite, are unlikely to be representative of the bulk Moon when it accreted. As such, estimates for the MVE isotopic composition of the BSM derived from mare basalts may not be accurate, which may have implications for the incorporation of these data into dynamical models of the Moon’s formation. In the following, we discuss the main findings from this project in more detail, focusing on the behaviour of zinc and gallium isotopic systematics in lunar rocks and the processes that control their isotopic fractionation on the Moon.

58 GEOSCIENCES↗
NASA NTRS2005

Testing the MODIS Satellite Retrieval of Aerosol Fine-Mode Fraction

Satellite retrievals of the fine-mode fraction (FMF) of midvisible aerosol optical depth, tau, are potentially valuable for constraining chemical transport models and for assessing the global distribution of anthropogenic aerosols. Here we compare satellite retrievals of FMF from the Moderate Resolution Imaging Spectroradiometer (MODIS) to suborbital data on the submicrometer fraction (SMF) of tau. SMF is a closely related parameter that is directly measurable by in situ techniques. The primary suborbital method uses in situ profiling of SMF combined with airborne Sun photometry both to validate the in situ estimate of ambient extinction and to take into account the aerosol above the highest flight level. This method is independent of the satellite retrieval and has well-known accuracy but entails considerable logistical and technical difficulties. An alternate method uses Sun photometer measurements near the surface and an empirical relation between SMF and the Angstrom exponent, A, a measure of the wavelength dependence of optical depth or extinction. Eleven primary and fifteen alternate comparisons are examined involving varying mixtures of dust, sea salt, and pollution in the vicinity of Korea and Japan. MODIS ocean retrievals of FMF are shown to be systematically higher than suborbital estimates of SMF by about 0.2. The most significant cause of this discrepancy involves the relationship between 5 and fine-mode partitioning; in situ measurements indicate a systematically different relationship from what is assumed in the satellite retrievals. Based on these findings, we recommend: (1) satellite programs should concentrate on retrieving and validating since an excellent validation program is in place for doing this, and (2) suborbital measurements should be used to derive relationships between A and fine-mode partitioning to allow interpretation of the satellite data in terms of fine-mode aerosol optical depth.

Anderson, Theodore L.↗
NASA NTRS1988

Chemical abundance of comets

Observations of NH2, (OI) and molecular ion spectra in comets represent virtually all of the volatile fraction of a comet nucleus. Their study leads to the N2, NH3, H2O, CO2, CO content of the nucleus, and thus to important constraints on models of comet formation and chemical processing in the primitive solar nebula. The observations of Comet Halley provide the opportunity for the first comprehensive determination of the abundances in a comet nucleus. The carbon isotope abundance ratio 12 C/13 C = 65 plus or minus 8 has been determined for Comet Halley from resolved rotational line structure in the CN B-X (0,0) band. The ratio is approximately 30 pct lower than the solar system value, 89, indicating either an enhancement of 13CN or a depletion of 12CN in the comet. Scenarios consistent with the observed carbon isotope ratio are: (1) formation of the comet at the periphery of the solar nebula in a fractionation-enriched 13CN region, or hidden from 12CN enrichment sources, and (2) capture of an interestellar comet. Long-slit charge coupled device (CCD) spectra obtained at the time of the spacecraft encounter of Comet Halley have also been analyzed. Scale lengths, production rates and column densities of CH, CN, C2 and NH2 were determined.

Wyckoff, Susan↗