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NASA NTRS2013

The Komplast Experiment: Space Environmental Effects after 12 Years in LEO (and Counting)

The Komplast materials experiment was designed by the Khrunichev State Research and Production Space Center, together with other Russian scientific institutes, and has been carried out by Mission Control Moscow since 18. Komplast panels fitted with material samples and sensors were located on the International Space Station (ISS) Functional Cargo Block (FGB) module exterior surface. Within the framework of this experiment, the purpose was to study the effect of the low earth orbit (LEO) environment on exposed samples of various materials. The panels were sent into orbit with the FGB when it launched on November 20, 1998. Panels #2 and #10 were retrieved during Russian extravehicular activity in February 2011 and sealed within cases to temporarily protect the samples from exposure to air until they could be studied on the ground. Panel #2 contained an experiment to detect micrometeoroid and orbital debris (MMOD) impacts, radiation and UV sensors, several pieces of electrical cable, and samples made from elastomeric and fluoroplastic materials. Panel #10 contained a temperature sensor, and both carbon composite and adhesive-bonded samples. A figure shows the location of panels #2 and #10 on the FGB module aft endcone. The panels were subsequently returned to Earth by Space Shuttle Discovery on the STS-133/ULF-5 mission after 12 years of LEO exposure and opened in an argon chamber at the Institute of Nuclear Physics at Moscow State University in July 2011. Based on the results of analyzing the readings from sensors located on Komplast panels and in studying material samples from the panels, the comprehensive effect of spaceflight factors on the FGB (at the locations of Panels #2 and #10) was evaluated. Total solar exposure was determined to be 960 +/- 200 kJ/square cm or 21,000 equivalent solar hours. Because of location of these two panels and the ISS flight attitude, atomic oxygen (AO) fluence was relatively low for such a long duration exposure, approximately 1.5x10 (exp 21) O atoms/sq. cm. Most of the AO fluence occurred during the early phase of ISS assembly. Temperatures ranged from a maximum of 107 C to a minimum of -80 C. The MMOD environment was determined, as is shown. Interestingly, the distribution of craters and low-velocity impact particles observed in the 5-50 micron size range was approx 2-3 orders of magnitude higher than that predicted by the ORDEM2000 model of natural and artificial origin microparticles in the ISS orbit. Contamination observations were also made, through the evaluation of optical properties on thermal control coatings and by the examination of visible deposits located near several samples on the panels, primarily from elastomeric samples. These elastomer samples were extensively investigated for their physical property changes and sealing capability. In addition, 16 samples of adhesive-bonded joints using three types of epoxy adhesive were evaluated studying fracture toughness, failure surface, and adhesive volume properties. Both rubber and adhesive-bonded specimens also underwent additional (post-flight) ground-based exposures to simulate a total 30 years in LEO prior to their evaluation. Overall, results indicate that space environmental effects will not adversely impact the service life of the FGB through 2028. Our investigation is complete and a summary of the results obtained from this uniquely long-duration exposure experiment will be presented.

Shaevich, S. K.↗
DOE OSTI2022

Phase stability, mechanical properties, and ion irradiation effects in face-centered cubic CrFeMnNi compositionally complex solid-solution alloys at high temperatures

We report two CrFeMnNi face-centered cubic complex concentrated solid-solution alloys (CSA) have been evaluated for phase stability, mechanical properties, and radiation damage effects from heavy ions. Cr 18 Fe 27 Mn 27 Ni 28 and Cr 15 Fe 35 Mn 15 Ni 35 were predicted by thermodynamic calculations to phase separate and maintain a single phase at 700 °C, respectively. Aging experiments at this temperature confirmed varying degrees of precipitation of a body-centered cubic phase in both Cr 18 Fe 27 Mn 27 Ni 28 and Cr 15 Fe 35 Mn 15 Ni 35 . The alloys showed promising strength in tensile deformation at room temperature, with yield strengths of 155 MPa and 151 MPa for Cr 18 Fe 27 Mn 27 Ni 28 and Cr 15 Fe3 5 Mn 15 Ni 35 , respectively. At 500 °C, the yield strength of Cr 18 Fe 27 Mn 27 Ni 28 fell to 93 MPa, and to 100 MPa in Cr 15 Fe3 5 Mn 15 Ni 35 . Unlike Cr 18 Fe 27 Mn 27 Ni 28 , Cr 15 Fe 35 Mn 15 Ni 35 gained some ductility at 500 °C compared to room temperature. The two CSAs were irradiated to 75 dpa at 500 °C in the plateau region of the displacement curve using 3.7 MeV Ni 2+ ions, alongside model alloy 709 as a reference. Irradiation results produced similar densities and sizes of dislocations loops in the two CSAs compared to the reference. However, while large voids form in the plateau region of Cr 18 Fe 27 Mn 27 Ni 28 , small voids form just beyond the displacement peak of Cr 15 Fe 35 Mn 15 Ni 35 . Atom probe tomography and energy dispersive X-ray spectroscopy-equipped scanning transmission electron microscopes were used to characterize the alloys for changes in chemical distribution.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Plasma enhanced atomic layer deposition of thin film Li 1+x Mn 2-x O 4 for realization of all solid-state 3D lithium-ion microbatteries

Here, the plasma enhanced atomic layer deposition (PEALD) process for MnO 2 was demonstrated, exhibiting self-limiting growth as well as stable composition and stable growth rate over a temperature window of 205–265 °C. The PEALD process for MnO 2 was combined with the thermal ALD process for LiOH to synthesize Li 1+x Mn 2-x O 4 thin film cathodes, where the stoichiometry was effectively controlled to allow for crystallization in the electrochemically active spinel phase. A 3D nanostructure consisting of an Li 1+x Mn 2-x O 4 cathode layer, ALD Li x Al y Si z O solid electrolyte, and SiGe nanowire anode was fabricated and characterized via TEM. The Li 1+x Mn 2-x O 4 thin films maintained 66% of the areal capacity upon a 100× increase in the rate (4–360 μ A cm -2 ) as well as 97% capacity retention over 100 cycles at ~5C. The ALD Li 1+x Mn 2-x O 4 thin films exhibited a volumetric capacity of 52 μ Ah cm -2 μ m -1 at a C-rate of ~0.5C and, coupled with the high operating voltage (4.0 V), offer some of best areal energy densities for ALD thin film cathodes, making it a viable material for integration with 3D lithium-ion microbatteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

The Rapid Evolution of the Exciting Star of the Stingray Nebula

Context: SAO244567, the exciting star of the Stingray nebula, is rapidly evolving. Previous analyses suggested that it has heated up from an effective temperature of about 21 kK in 1971 to over 50 kK in the 1990s. Canonical post-asymptotic giant branch evolution suggests a relatively high mass while previous analyses indicate a low-mass star. Aims: A comprehensive model-atmosphere analysis of UV and optical spectra taken during 1988-2006 should reveal the detailed temporal evolution of its atmospheric parameters and provide explanations for the unusually fast evolution. Methods: Fitting line profiles from static and expanding non-LTE model atmospheres to the observed spectra allowed us to study the temporal change of effective temperature, surface gravity, mass-loss rate, and terminal wind velocity. In addition, we determined the chemical composition of the atmosphere. Results: We find that the central star has steadily increased its effective temperature from 38 kK in 1988 to a peak value of 60 kK in 2002. During the same time, the star was contracting, as concluded from an increase in surface gravity from log g = 4.8 to 6.0 and a drop in luminosity. Simultaneously, the mass-loss rate declined from log(M/M (solar mass) yr (exp −1)) = −9.0 to −11.6 and the terminal wind velocity increased from v (infinity) = 1800 km s (exp −1) to 2800 km s (exp −1). Since around 2002, the star stopped heating and has cooled down again to 55 kK by 2006. It has a largely solar surface composition with the exception of slightly subsolar carbon, phosphorus, and sulfur. The results are discussed by considering different evolutionary scenarios. Conclusions: The position of SAO244567 in the log T (sub eff) -log g plane places the star in the region of sdO stars. By comparison with stellar-evolution calculations, we confirm that SAO244567 must be a low-mass star (M < 0.55 solar mass). However, the slow evolution of the respective stellar evolutionary models is in strong contrast to the observed fast evolution and the young planetary nebula with a kinematical age of only about 1000 years. We speculate that the star could be a late He-shell flash object. Alternatively, it could be the outcome of close-binary evolution. Then SAO244567 would be a low-mass (0.354 solar mass) helium pre-white dwarf after the common-envelope phase, during which the planetary nebula was ejected.

Stingray↗
NASA NTRSDate not supplied

Particle Interaction Physics Model Formulation for Plume-Surface Interaction Erosion and Cratering

As part of the Game Changing Development (GCD) Program, funded by NASA’s Space Technology Mission Directorate (STMD), the development of simulation capability for the prediction of extra-terrestrial Plume Surface Interaction (PSI) environments has been undertaken by the Fluid Dynamics Branch at NASA/MSFC. The Predictive Simulation Capability (PSC) Element is focused on creating simulation capability for the reliable and accurate prediction of PSI in Martian (~650 Pa) and Lunar (vacuum) ambient environments. In addition to the predictive simulation capability, the GCD Program also contains a companion Ground Testing Element for development of focused datasets for validation of predictive capability as well as a Flight-focused Instrumentation Element. This paper will present the status of implementing and maturing particle-particle interaction constituent physics models essential in simulating the landing surface granular material flow under PSI effects. This gas-particle multi-phase interaction modeling of plume impingement flow on the extra-terrestrial soil material is performed with the Gas-Granular Flow Solver (GGFS) addressed in a companion paper. The response of regolith particle flow induced by lander PSI requires accurate representation of the regolith granular material fluidic behavior and gas-granular interactions. The lunar regolith, as the extreme example, is poorly sorted with broad particle size distributions and large fines content. It has significant cohesion, due to interlocking particle shapes for the very jagged particles. The combination of particle shape and size distribution has been identified as major drivers in the complex particle flow response and resulting crater shape characteristics of extraterrestrial granular material. Constituent models for spherical particles can be formulated directly from particle kinetics theory. Complex particle shapes can be modeled by gluing together elemental spherical shapes into composite particles, requiring a Discrete Element Model (DEM) particle kinetics modeling approach to extract data and formulate constituent models. Mixture constituent models for poly-disperse mixtures (i.e, containing distribution of particle sizes) have recently been developed. The required non-spherical particle mixture granular material response closure models are then obtained through small-scale unit physics DEM simulations for the range of particle shapes, mixtures and packing densities. The granular material response closure models are then implemented in the Eulerian granular flow formulation. This DEM-based constituent model extraction process and formulation of poly-disperse particle mixtures has been successfully developed by small business and academic partners in the development of the Gas-Granular Flow Solver (GGFS) simulation program simulation framework. The currently implemented capabilities have reached the capability level of modeling bi-disperse, non-spherical particle mixtures is being continuously extended towards computational modeling of full range irregular particle mixtures. Under the GCD project, this technology is being further developed, transferred to NASA analysts, and matured towards application readiness. The predictive simulation capability team under the GCD project has acquired the modeling tools and processes of the DEM based constituent model formulation from the GGFS development team and is developing the capability to replicate the existing process. This is the first important step towards the ability of the NASA team to independently perform such model development in a production setting. Further efforts are underway to migrate the DEM based model simulation process performed with the academic based tools to more capable Open Source, highly parallelized simulation tools for efficient operation on NASA HPC assets. Evaluation of the currently implemented (such as mono-disperse and bi-disperse spherical and irregular shape particle constituent model applications) and continuously evolving full-range particle physics models in the GGFS tool is performed by the NASA team to advance application readiness of the simulations. Application testing for complex PSI erosions and cratering scenarios such as the Apollo LM is performed for axi-symmetric and full 3D simulations to aid the tool developers in achieving practical application readiness for NASA projects. Important validation and application testing will further be performed against experimental data generated under the GCD PSI project experimental component.

Peter A Liever↗
NASA NTRS2023

Investigating the Role of Incident Ion Flux in Solar Wind Space Weathering of Carbon-Rich Asteroidal Regolith Via H+ and He+ Irradiation of the Murchison Meteorite

We present results from a set of low and high flux 1 keV/amu H + and He + irradiation experiments performed on slabs of the Murchison CM2 carbonaceous chondrite. The low flux conditions for H + and He + irradiation were ~1-1.5 orders of magnitude lower than the high flux conditions, and each experiment was irradiated to a total fluence between ~3 × 10 16 to ~6 × 10 16 ions/cm 2 . Irradiation-induced changes in the surface chemistry and optical properties of the Murchison samples were evaluated using in situ X-ray photoelectron spectroscopy (XPS) and visible and near-infrared spectroscopy (VNIR). We characterized the microstructure and composition of ion damaged rims in focused ion beam (FIB) cross-sections extracted from olivine and matrix material in each irradiated Murchison slab using transmission electron microscopy (TEM). XPS results suggest that both low flux and high flux H + and He + irradiation cause minor sputtering of surface carbon as well as a reduction in the valence state of iron, from Fe 3+ to Fe 2+ . Slope bluing is observed in VNIR spectra of the irradiated samples which may reflect carbonization and dehydrogenation of organic species and contrasts with reddening trends associated with npFe 0 formation. Although we do not observe a strong flux-dependence on the crystallinity of ion-damaged olivine, TEM analyses reveal a variety of microstructures in all olivine FIB-sections, suggesting that crystallographic orientation affects amorphization efficiency. Analyses of matrix FIB-sections indicate that phyllosilicate alteration is mainly driven by He+ irradiation, where the higher incident flux leads to greater amorphization and the formation of more distinct ion-damaged layers, similar to smooth layers in returned Ryugu particles. TEM results also provide some evidence that higher ion flux leads to greater vesiculation, with He + irradiation being more efficient at vesiculation than H + irradiation, and that higher ion flux may promote the segregation of Mg and Si into laterally extensive lenses and layers in olivine samples. We discuss the implications of these findings for constraining the role that ion flux plays in the development of space weathering characteristics in silicate phases present in carbonaceous asteroidal regoliths. These results will be important for understanding the complexity of this process and how it operates on carbon-rich airless bodies like asteroids Bennu and Ryugu.

meteorites↗
DOE OSTI2022

Iterative redox activation promotes interfacial synergy in an Ag/Cu x O catalyst for oxygen reduction

In this study, an iterative electrochemical activation process is demonstrated to maximize the interface between Ag and Cu x O. Morphological reconstruction and phase transformation of Cu x O occurs through the iterative electrochemical redox reaction, as indicated by energy-dispersive spectroscopy and X-ray photoelectron spectroscopy. The activated Ag/Cu x O/C catalysts exhibits enhanced oxygen reduction reaction performance, with an onset potential of 0.86 V vs. the reversible hydrogen electrode, a Tafel slope of 46mV dec -1 , and a high stability as compared to Ag/C. A mechanistic study using density functional theory shows that the weakened binding energy of the OH intermediate, originating from the charge transfer from Ag to Cu x O, improves the ORR activity at the interface sites of the Ag/Cu x O electrocatalysts. Ag/Cu x O shows a higher limiting potential of 0.14V for interface sites than isolated Ag nanoparticles. The interfacial charge transfer between Ag and CuO is verified experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Large Enhancements in the O/N2 Ratio in the Evening Sector of the Winter Hemisphere During Geomagnetic Storms

In this paper, we have looked for enhancements of the O/N2 ratio in data measured by the Dynamics Explorer 2 (DE 2) satellite in the middle latitudes of the winter hemisphere, based on a prediction that was made by the National Center for Atmospheric Research thermosphere/tonosphere general circulation model (NCAR-TIGCM) that such increases occur. The NCAR-TIGCM predicts that these enhancements should be seen throughout the low latitude region and in many middle latitude locations, but that the enhancements in O/N2 are particularly strong in the middle-latitude, evening-to-midnight sector of the winter hemisphere. When this prediction was used to look for these effects in DE 2 NACS (neutral atmosphere composition spectrometer) data, large enhancements in the O/N2 ratio (approx. 50 to 90%) were seen. These enhancements were observed during the main phase of a storm that occurred on November 24, 1982, and were seen in the same region of the winter hemisphere predicted by the NCAR-TIGCM. They are partially the result of the depletion of N2 and, as electron loss is dependent on dissociative recombination at F(sub 2) altitudes, they have implications for electron densities in this area. Parcel trajectories, which have been followed through the NCAR-TIGCM history file for this event, show that large O/N2 enhancements occur in this limited region in the winter hemisphere for two reasons. First, these parcels of air are decelerated by the antisunward edge of the ion convection pattern; individual parcels converge and subsidence occurs. Thus molecular-nitrogen-poor air is brought from higher to lower heights. Because neutral parcels that are found a little poleward of the equatorial edge of the eveningside convection pattern are swept inward toward the center of the auroral oval, the enhancements occur only in a very limited range of latitudes. Second, nitrogen-poor air is transported from regions close to the magnetic pole in the winter hemisphere. During geomagnetic storms, enhanced meridional winds are driven by the increased pressure-gradient force that is associated with intensified Joule heating in the auroral oval. These pressure-driven winds decrease rapidly on the dayside beyond the auroral oval where the parcels originate, limiting the region into which the parcels can be transported. Thus these two processes drive values of O/N2 in a limited region of the winter hemisphere, and reinforce only in the evening sector, causing large changes in this region.

Burns, A. G.↗
NASA NTRSDate not supplied

Unraveling Solar Wind Space Weathering of Carbon-Rich Asterods: Low-Flux VS. High-Flux Ion Irradiation of Murchison

Introduction: Space weathering processesalter the microstructural, compositional, and optical properties of airless planetary surfaces.Solar wind space weatheringforms ion-damaged rims within the outermost ~100 nm of regolith grains through atomic-displacements and implantation of energetic H+and He+ions[1]. Transmission electron microscope(TEM)studies of space weathered Itokawa and lunar olivine particles reveal predominantly nanocrystalline solar wind-damaged rims with only minor regions of amorphization[2-5]. This finding differs from laboratoryion irradiation experiments in which samples become amorphous at fluences 2-3 orders of magnitude lower than the independentlyconstrained fluences for still-crystalline natural samples [6-7].Ion flux is generally considered to have a secondaryeffectcompared to fluence in these irradiation experiments. However, solar wind irradiation of natural samples occurs at a flux that is ~4-5 orders of magnitude lower than whatisused inlaboratory simulations (e.g., [6,8-9]). Constraining how the very low ion flux of solar wind influences the microstructural, chemical, and spectral alteration of silicate minerals will improve our understanding of solar wind space weathering and aid in the analysis of returned samples from the Hayabusa2 and OSIRIS-REx missions. Here we report results from low-and high-flux ion irradiation experiments on the Murchison (CM2)meteoritewithcomparable total fluences. Methods: We performed low-flux and high-flux He+(4 keV) and H+(1 keV) irradiation experiments on separate, dry-cut Murchison slabs. Low-flux He+irradiation reached a total fluence of 2.1 x 1016ions/cm2(~400 years of exposure at Bennu) using a flux of 3.6 x 1011ions/cm2/s; low-flux H+irradiation reached a total fluence of 3.9 x 1016ions/cm2(~30 years) using a flux of 6.6 x 1011ions/cm2/s. High-flux He+irradiation reached a total fluence of 2.0 x 1016ions/cm2(~400 years)using a flux of 9.1 x 1012ions/cm2/s; high-flux H+irradiation reached a total fluence of 5.8 x 1016ions/cm2(~50 years)using flux of 8.4 x 1012ions/cm2/s. By irradiating to similar total fluences in both the low-flux and high-flux experiments, we can better isolate and evaluatethe effects of ion flux. Differences between unirradiatedand irradiated surfaces are determined using threeanalytical techniques:(1) in situX-ray photoelectron spectroscopy(XPS) reveals changes in surface chemistry,(2) visible to near-infrared spectroscopy (VNIR; 0.35-2.5 μm) highlights changes in spectraltrends, such as albedo and slope, and (3) TEM and energy-dispersive X-ray spectroscopy (EDS) identifieschanges in nanoscale structure and elemental composition within olivine and matrix electron-transparent thin sections prepared using focused ion beam scanning electron microscopy (FIB-SEM). Results and Discussion: XPS analyses of the low-fluxand high-fluxHe+-and H+-irradiated samples showa minorreduction in surface carbon contentand chemicalreduction ofFe3+to Fe2+. The latter result is consistent with the higher Fe2+/Fe3+ratios observed in phyllosilicate-rich space weathered rims of Ryugu grains [10].VNIR analyses suggest that the low-flux H+-irradiated spectrum has a slightly bluer slope (over 0.65-2.5 μm) compared to the unirradiated VNIR spectrum from [9] while the low-flux He+-irradiated spectral slope is comparable to the unirradiated surface. Both the high-flux He+-and H+-irradiated VNIR spectra exhibitslightlyhigheralbedos at shorter wavelengths relativeto their unirradiated counterparts, with He+irradiation yielding a greater change. Thus far, the low-flux He+-irradiated matrix and olivine FIBsections as well as the low-flux H+-irradiated olivine FIBsection have been examined with TEM. The surfaces of all three samplesshowless vesiculation than high-flux/high-fluenceirradiated matrix and olivine samples from [9]. The depth of phyllosilicate amorphization in thelow-fluxHe+-irradiated matrix FIBsection varieslaterally, with crystalline domains occurring as shallow as ~25 nm in some regions. Thelow-flux He+-irradiated olivine FIBsection has acontinuous,~40-90 nm thick ion-affected layer with polycrystalline and amorphous microstructures. The low-flux H+-irradiated olivine sampleexhibits a distinct, ~10-40 nm ion-affected layer whose uppermost ~20 nmin thicker regions is predominantly amorphous.Continuing to compare results from this work to those from [9] will provide a comprehensive understanding of how ion flux impacts the microstructural, chemical, and optical modification of various mineral phases and, in turn,help identify space weathering features from parent body alteration in Hayabusa2 and OSIRIS-REx returned samples.

D L Laczniak↗
DOE OSTI2021

Pore-Scale Oil Connectivity and Displacement by Controlled-Ionic-Composition Waterflooding Using Synchrotron X-Ray Microtomography

Controlled-ionic-composition waterflooding is an economic and effective method to improve oil recovery in carbonate oil reservoirs. Recent studies show controlling the salinity and ionic composition of injection water can alter the wettability of carbonate mineral surfaces. The pore-scale oil connectivity and displacement by controlled-ionic-composition waterflooding in heterogeneous carbonate reservoirs, especially at the early stage, is still unclear. The goal of this study is to examine the role of ion concentrations and types in the oil displacement efficiency and investigate the impact of the waterflooding on the pore-scale oil displacement using the national synchrotron facility. A carbonate rock sample was flooded with synthetic high-salinity water and other water solutions with different sulfate concentrations. The waterflooding processes were visualized with synchrotron X-ray microtomography to follow the evolution of pore-scale oil/brine interactions at typical field flow rates. Experimental results show that the water with lower sulfate concentration and higher salinity did not change the wettability of the pore surfaces. Higher sulfate ion concentrations in the water, in contrast, altered the wettability of carbonate pore surfaces from oil-wet to neutral-wet within the first few minutes of waterflooding. Finally, novel insight was gained on the ability of water with high-sulfate concentration to displace oil in the small pores and through abundant oil channels, which could consequently lead to higher oil recovery from the carbonate rock.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2023

Gas-mediated trace element incorporation into rhyolite-hosted topaz: A synchrotron microbeam XAS study

Magmatic gas exsolving during late-stage cooling of shallow magmas has been considered an important facilitator of low-pressure alteration and metal transport. However, the chemical properties of such gas, particularly its metal transport mechanisms and capacity, remain elusive. Trace elements in minerals produced by gas-mediated surface reaction or precipitation from gas capture details of gas composition and reaction pathways. However, interpretation of mineral trace element contents is dependent on understanding crystallographic controls on gas/mineral partitioning. Here, this work investigates the structural accommodation of As, Mn, Ga, Ge, Fe, and Ti in vapor-deposited topaz of vesicular topaz rhyolite from the Thomas Range, Utah, through single-crystal synchrotron microbeam X-ray techniques on picogram quantities of those trace elements. X-ray absorption near edge structure (XANES) data indicates that these elements are incorporated into topaz as As 5+ , Fe 3+ , Mn 3+ , Ti 4+ , Ga 3+ , and Ge 4+ . Extended X-ray absorption fine structure (EXAFS) analysis for these trace elements, compared to EXAFS of structural Al and Si, reveals that As 5+ and Ge 4+ are incorporated directly into the tetrahedral site of the topaz structure, with the octahedral site accommodating Mn 3+ , Fe 3+ , Ga 3+ , and Ti 4+ . For As 5+ and Fe 3+ , the structural impact of substitution extends to at least second neighbors (other elements were only resolvable to first neighbors). Further interpretation of the EXAFS results suggests that the substitution of Ti 4+ results in increased distortion of the octahedral site, while the other trace elements induce more uniform expansion correlating in magnitude to their ionic radius. Comparison of quantified X-ray fluorescence (XRF) data for two topaz crystals from this rhyolite reveals variable trace element concentrations for As 5+ , Fe 3+ , Ga 3+ , and Ti 4+ , reflective of a source gas undersaturated in these trace elements changing in concentration over the period of topaz deposition. The identical Ge 4+ content of the two topaz crystals suggests that Ge 4+ in the gas was buffered by the growth of another Ge 4+ -bearing phase, such as quartz. The very low Mn 3+ content in the topaz crystals does not reflect the abundance of Mn 3+ in the gas (saturation of Mn is evidenced by coexisting bixbyite). Instead, it suggests a strong Jahn-Teller inhibitory effect to the substitution of Mn 3+ for Al 3+ in the distorted octahedral site of topaz. It is proposed that exsolution of an HF-enriched gas from cooling rhyolitic magma led to local scouring of Al, Si, and trace metals from the magma. Once topaz crystals nucleated, self-catalyzed reactions that recycle HF led to continued growth of topaz.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A combined experimental and machine learning exploration of Ti 2-x Zr x MnCrFeNi high entropy Laves hydrides

A series of high entropy AB 2 -type Ti 2-x Zr x MnCrFeNi alloys (x = 0.6, 0.7, 0.8, 0.9, 1.0, 1.1 and 1.2) were synthesized to investigate their potential for hydrogen storage and chemical compression. The influence of the Ti/Zr ratio was explored in terms of structural, microstructural and thermodynamic properties. The storage capacity together with the reaction enthalpy and entropy changes of the synthesized high entropy alloys were compared to predictions from Machine Learning (ML) to investigate changes in these properties across the explored composition space. The results revealed that a decreasing Zr content consistently lowered the hydride formation enthalpy and increased the plateau pressure from 8 to >90 bar H 2 at 25 °C, in good agreement with ML predictions. Selected compositions (x = 1.0 and 1.2) demonstrated reversible hydrogen storage capability over 150 cycles, with capacities of 1.34–1.40 wt % H 2 and remarkable reaction kinetics (<4 min) at ambient temperature. These experimental and computational findings highlight the potential of this Laves-HEA system as tuneable, stable, and cost-effective materials suitable for long-term operations in stationary hydrogen storage and compression applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microscopic piezoelectric behavior of clamped and membrane (001) PMN-30PT thin films

Bulk single-crystal relaxor-ferroelectrics, like Pb(Mg 1/3 Nb 2/3 )O- 3 -PbTiO 3 (PMN-PT), are widely known for their large piezoelectricity. This is attributed to polarization rotation, which is facilitated by the presence of various crystal symmetries for compositions near a morphotropic phase boundary. Relaxor-ferroelectric thin films, which are necessary for low-voltage applications, suffer a reduction in their piezoelectric response due to clamping by the passive substrate. To understand the microscopic behavior of this adverse phenomenon, we employ the AC electric field driven in-operando synchrotron x-ray diffraction on patterned device structures to investigate the piezoelectric domain behavior under an electric field for both a clamped (001) PMN-PT thin film on Si and a (001) PMN-PT membrane released from its substrate. In the clamped film, the substrate inhibits the field-induced rhombohedral (R) to tetragonal (T) phase transition resulting in a reversible R to Monoclinic (M) transition with a reduced longitudinal piezoelectric coefficient d 33 < 100 pm/V. Releasing the film from the substrate results in recovery of the R to T transition and results in a d 33 > 1000 pm/V. Here, using diffraction with spatial mapping, we find that lateral constraints imposed by the boundary between the active and inactive materials also inhibit the R to T transition. Phase-field calculations on both clamped and released PMN-PT thin films simulate our experimental findings. Resolving the suppression of thin film piezoelectric response is critical to their application in piezo-driven technologies.

36 MATERIALS SCIENCE↗
NASA NTRS2023

The Magnesium Isotope Composition of Samples Returned From Asteroid Ryugu

The nucleosynthetic isotope composition of planetary materials provides a record of the heterogeneous distribution of stardust within the early solar system. In 2020 December, the Japan Aerospace Exploration Agency Hayabusa2 spacecraft returned to Earth the first samples of a primitive asteroid, namely, the Cb-type asteroid Ryugu. This provides a unique opportunity to explore the kinship between primitive asteroids and carbonaceous chondrites. We report high-precision μ 26 Mg* and μ 25 Mg values of Ryugu samples together with those of CI, CM, CV, and ungrouped carbonaceous chondrites. The stable Mg isotope composition of Ryugu aliquots defines μ 25 Mg values ranging from –160 ± 20 ppm to –272 ± 30 ppm, which extends to lighter compositions relative to Ivuna-type (CI) and other carbonaceous chondrite groups. We interpret the μ 25 Mg variability as reflecting heterogeneous sampling of a carbonate phase hosting isotopically light Mg (μ 25 Mg ∼ –1400 ppm) formed by low temperature equilibrium processes. After correcting for this effect, Ryugu samples return homogeneous μ 26 Mg* values corresponding to a weighted mean of 7.1 ± 0.8 ppm. Thus, Ryugu defines a μ 26 Mg* excess relative to the CI and CR chondrite reservoirs corresponding to 3.8 ± 1.1 and 11.9 ± 0.8 ppm, respectively. These variations cannot be accounted for by in situ decay of 26 Al given their respective 27 Al/ 24 Mg ratios. Instead, it requires that Ryugu and the CI and CR parent bodies formed from material with a different initial 26 Al/ 27 Al ratio or that they are sourced from material with distinct Mg isotope compositions. Thus, our new Mg isotope data challenge the notion that Ryugu and CI chondrites share a common nucleosynthetic heritage.

Solar system evolution↗
DOE OSTI2020

Investigating Secondary Aerosol Processes in the Amazon through Molecular-level Characterization of Semi-Volatile Organics

In areas where biogenic emissions are oxidized in the presence of anthropogenic pollutants, it has become increasingly apparent that secondary organic aerosol (SOA) formation from biogenic volatile organic compounds (BVOCs) is substantially enhanced. The Amazon forest is the dominant source of BVOCs globally, and the forest is rapidly being converted to urban and agricultural uses. We participated in a collaborative field study located in the Amazon region around Manaus, Brazil, in 2014 (Green Ocean Amazon; GoAmazon). This study was designed to comprehensively examine how BVOC emissions (specifically, the most highly emitted non-methane hydrocarbon, isoprene, and lesser studied sesquiterpenes) and their interaction with anthropogenic pollution (i.e., nitrogen oxides, sulfur dioxide, and black carbon) alter the atmosphere’s oxidative capacity, influence secondary aerosol formation, atmospheric composition and, ultimately, affect the earth’s radiation balance and climate. We provide the first hourly, in-situ measurement of 30 sesquiterpenes and 4 diterpenes, roughly estimating that sesquiterpene oxidation contributes to 10-14% of ozone reactive loss by terpenes and at least 0.4–5% (median 1 %) of total submicron OA mass. However, this is likely a low-end estimate, as evidence for additional unaccounted sesquiterpenes and their oxidation products clearly exists. We also provide new perspectives on sulfate, NO x , and particle acidity influencing isoprene-derived SOA, comparing the central Amazon environment with Southeastern U.S.A. summer, representing clean to polluted conditions, respectively. We find that summed concentrations of isoprene-derived SOA tracers correlated with particulate sulfate spanning three orders of magnitude, suggesting that 1 μg m -3 reduction in sulfate corresponds with at least ~0.5 μg m -3 reduction in isoprene-derived SOA. We also find that SOA mass derived from isoprene oxidation in the presence of NO x is primarily comprised of aerosol sulfate bound with isoprene oxidation products (i.e. organosulfates), ~97% in the Amazon and ~55% in the Southeastern U.S. We infer under natural conditions in high isoprene emission regions, preindustrial aerosol sulfate was almost exclusively isoprene-derived organosulfates, which are traditionally thought as representative of anthropogenic influence. We further report the first field observations showing that particle acidity impacts the distribution of isoprene oxidation tracers in the gas and particle phases, providing physicochemical insight into isoprene SOA formation chemistry. Coupled with other co-located measurements by the DOE Atmospheric Radiation Measurement (ARM) team and collaborating PIs at our measurement site (called T3), on the G1 aircraft, and at additional field sites (T0, T1, T2) this data set has been used to understand emission, oxidation, and particle formation pathways at the molecular level, to elucidate how these pathways change when influenced by anthropogenic sources, and to evaluate their importance for the atmospheric budget of aerosols and the earth’s radiation balance on regional scales. Recommendations: Further constraint of the role of sesquiterpenes on ozone (O 3 ) reactivity and SOA formation is limited by the availability of authentic standards and synthesized compounds of sesquiterpenes and their oxidation products. Future research efforts should focus on making such standards available via custom synthesis to allow for accurate quantification and focused oxidation experiments that will fully elucidate the chemistry of these compounds in the atmosphere. Further, reductions in aerosol sulfate (via SO 2 emissions control) continues to be one of the most effective methods to reduce SOA formation from isoprene, but the concerted role of ammonia (NH 3 ) gas emissions from (agricultural) industry and other sources requires more investigation to better understand the role of aerosol acidity in SOA formation and potential controls. As GoAmazon particles can be more acidic compared to areas with greater anthropogenic NH 3 emissions, this promotes relatively greater organosulfate (OS) formation from isoprene even in the presence of NO x . Because OS and inorganic sulfate differ in water uptake properties, this implies preindustrial aerosol sulfate (albeit less abundant) may have been less reflective than current earth system models assume. Further research should investigate the radiative impacts of organic vs inorganic sulfate in aerosols to improve model representation. Finally, future work (currently underway) should include constraint of the contributions of monoterpene (C 10 H 16 ) BVOCs and biomass burning VOCs as precursors to SOA formation in the region as well as their impacts on radiative forcing in the climate system.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2014

Exposure to Microgravity for 30 Days Onboard Bion M1 Caused Muscle Atrophy and Decreased Regeneration in the Mouse Femoral Quadriceps

Mechanical unloading of muscle during spaceflight in microgravity is known to cause muscular atrophy, changes in muscle fiber type composition, gene expression, and reductions in regenerative muscle growth. Although limited data exists for long-term effects of microgravity in human muscle, these processes have mostly been studied in rodents for short periods of time. Here we report on how 30-day, long-term, mechanical unloading in microgravity affects mouse muscle of the femoral Quadriceps group. To conduct these studies we used muscle tissue from 6 mice from the NASA Biospecimen Sharing Program conducted in collaboration with the Institute for Biomedical Problems of the Russian Academy of Sciences, during the Russian Bion M1 biosatellite mission in 2013. Muscle morphology observed in histological sections shows signs of extensive atrophy and regenerative hypoplasia. Specifically, we observed a two-fold decrease in the number of myonuclei, their central location, low density of myofibers and myofibrils, in fragmentation and swelling of myofibers. Despite obvious atrophy, muscle regeneration nevertheless appears to have continued after 30 days in microgravity as evidenced by thin and short newly formed myofibers. Many of them however showed evidence of apoptotic, TUNEL positive cells and myofibrils degradation, suggesting long-term unloading in microgravity affects late stages of myofiber differentiation. Ground asynchronous and vivarium control animals showed normal, well-developed tissue structure with sufficient blood and nerve supply and evidence of regenerative formation of new myofibers free of apoptotic nuclei. Myonuclei stress response in spaceflight animals was detected by positive nuclear immunolocalization of c-jun and c-myc proteins. Regenerative activity of satellite cells in muscles is detected in mice of all animal groups, by pax7, MyoD, and myogenin immunostaining and myogenin PCR analysis. In summary, long-term spaceflight in microgravity causes significant atrophy and degeneration of the femoral Quadriceps muscle group, and it may interfere with muscle regenerative processes by inducing apoptosis in newly-formed myofibrils during their differentiation phase.

Grigoryan, E. N.↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
NASA NTRS2013

Saharan Dust Event Impacts on Cloud Formation and Radiation over Western Europe

We investigated the impact of mineral dust particles on clouds, radiation and atmospheric state during a strong Saharan dust event over Europe in May 2008, applying a comprehensive online-coupled regional model framework that explicitly treats particle-microphysics and chemical composition. Sophisticated parameterizations for aerosol activation and ice nucleation, together with two-moment cloud microphysics are used to calculate the interaction of the different particles with clouds depending on their physical and chemical properties. The impact of dust on cloud droplet number concentration was found to be low, with just a slight increase in cloud droplet number concentration for both uncoated and coated dust. For temperatures lower than the level of homogeneous freezing, no significant impact of dust on the number and mass concentration of ice crystals was found, though the concentration of frozen dust particles reached up to 100 l-1 during the ice nucleation events. Mineral dust particles were found to have the largest impact on clouds in a temperature range between freezing level and the level of homogeneous freezing, where they determined the number concentration of ice crystals due to efficient heterogeneous freezing of the dust particles and modified the glaciation of mixed phase clouds. Our simulations show that during the dust events, ice crystals concentrations were increased twofold in this temperature range (compared to if dust interactions are neglected). This had a significant impact on the cloud optical properties, causing a reduction in the incoming short-wave radiation at the surface up to -75Wm-2. Including the direct interaction of dust with radiation caused an additional reduction in the incoming short-wave radiation by 40 to 80Wm-2, and the incoming long-wave radiation at the surface was increased significantly in the order of +10Wm-2. The strong radiative forcings associated with dust caused a reduction in surface temperature in the order of -0.2 to -0.5K for most parts of France, Germany, and Italy during the dust event. The maximum difference in surface temperature was found in the East of France, the Benelux, and Western Germany with up to -1 K. This magnitude of temperature change was sufficient to explain a systematic bias in numerical weather forecasts during the period of the dust event.

Bangert, M.↗