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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
NASA NTRS2015

Quantifying Mapping Orbit Performance in the Vicinity of Primitive Bodies

Predicting and quantifying the capability of mapping orbits in the vicinity of primitive bodies is challenging given the complex orbit geometries that exist and the irregular shape of the bodies themselves. This paper employs various quantitative metrics to characterize the performance and relative effectiveness of various types of mapping orbits including terminator, quasi-terminator, hovering, ping pong, and conic-like trajectories. Metrics of interest include surface area coverage, lighting conditions, and the variety of viewing angles achieved. The metrics discussed in this investigation are intended to enable mission designers and project stakeholders to better characterize candidate mapping orbits during preliminary mission formulation activities. The goal of this investigation is to understand the trade space associated with carrying out remote sensing campaigns at small primitive bodies in the context of a robotic space mission. Specifically, this study seeks to understand the surface viewing geometries, ranges, etc. that are available from several commonly proposed mapping orbits architectures

Pavlak, Thomas A.↗
NASA NTRS2023

Modelling the Greenland Ice Sheet's Committed Contribution to Sea Level During the 21st Century

Mass loss from the Greenland Ice Sheet can be partitioned between surface mass balance and discharge due to ice dynamics through its marine-terminating outlet glaciers. A perturbation to a glacier terminus (e.g., a calving event) results in both an instantaneous response in velocity and mass loss and a diffusive response due to the evolution of ice thickness over time. This diffusive response means the total impact of a retreat event can take decades to be fully realized. Here we model the committed response of the Greenland Ice Sheet by applying perturbations to the marine-terminating glacier termini that represent recent observed changes, and simulating the response over the 21st century, while holding the climate forcing constant. The sensitivity of the ice sheet response to model parameter uncertainty is explored within an ensemble framework, and Gravity Recovery and Climate Experiment data is used to constrain the results using a Bayesian calibration approach. We find that the Greenland Ice Sheet's committed contribution to 21st century sea level rise is at least 33.5 [17.5 52.4] mm (25th and 75th percentiles in brackets), with at least 6 mm being attributable directly to terminus retreat that occurred between 2007 and 2015. The spread in our projections is driven by uncertainty in the basal friction coefficient. Our results complement the ISMIP6 Greenland projections, which report the ice sheet response to future forcing, excluding the background response. In this way, we can obtain estimates of Greenland's total contribution to sea level rise in 2100.

Isabel J. Nias↗
DOE OSTI2023

Modeling the Effect of Surface Platinum–Tin Alloys on Propane Dehydrogenation on Platinum–Tin Catalysts

Uncertainty analysis, reported experimental literature data, and density functional theory were synthesized to model the effect of surface tin coverage on platinum-based catalysts for nonoxidative propane dehydrogenation to propylene. Here, this study tests four different platinum–tin skin surface models as potential catalytic sites, Pt 3 Sn/Pt(100), PtSn/Pt(100), Pt 3 Sn/Pt(111), and Pt 2 Sn/Pt(211), and compares them to the corresponding pure Pt surface sites using an uncertainty analysis methodology that uses BEEF-vdW with its ensembles (BMwE) to generate the uncertainty for the energies of the intermediates and transition states. One experimental data set with two experimental observations, selectivity to propylene and turnover frequency of propylene, was used as a calibration data set to evaluate the impact of the experimental data on informing the models. This study finds that the prior model for Pt 3 Sn/Pt(100) is the most active and Pt 2 Sn/Pt(211) is the most selective toward propylene. Active sites on the (100) facet have the highest probability of being responsible for C 1 and C 2 product formations (C–C bond cleavage). Increasing the Sn coverage on the (100) surface facet to a PtSn/Pt(100) active site leads to a significantly reduced rate and might explain the experimentally observed higher selectivity of Sn-doped catalysts relative to pure Pt catalysts. Next, this study finds that for all surfaces, except PtSn/Pt(100), the rate-controlling steps are the initial dehydrogenation steps alongside some partially rate-controlling second dehydrogenation steps. For PtSn/Pt(100), only the initial terminal dehydrogenation step to CH 3 CH 2 CH 2 * and second dehydrogenation steps are rate-controlling. Next, the calibrated models for all surfaces were found to be selective toward propylene production and model the reported turnover frequency successfully. Nevertheless, Pt 2 Sn/Pt(211) emerges as the active site with some (minor) evidence as the main active site based on Jeffreys’ scale interpretation of Bayes factors. This observation agrees with prior studies that also found step sites to be most likely the most relevant active sites for pure Pt catalysts. Overall, the results indicate that tin, in addition to affecting the binding strength of the adsorbed species, prevents deeper dehydrogenation (reducing coking) and cracking reactions through increasing activation barriers for unwanted side reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structure and stability of NaTaO 3 (001) and KTaO 3 (001) surfaces

In this work, we carried out first-principles slab calculations to investigate the structure, energetics, and electronic properties of the majority (001) surfaces of NaTaO 3 (NTO), a perovskite oxide with excellent photocatalytic properties, and KTaO 3 (KTO), a closely related but somewhat less active compound. Being polar, NTO(001) and KTO (001) require charge compensation to be stabilized.We examine a number of possible structural models for these surfaces by comparing their formation energies to those of the pure NaO/KO and TaO 2 terminations. Our results show that a “cation-exchange” reconstruction is energetically most favorable for NTO(001) under vacuum conditions, whereas for KTO(001) this reconstruction competes with a “striped” phase with equally exposed KO and TaO 2 terraces actually observed in recent experiments. NTO is found to exhibit enhanced structural flexibility and more effective charge compensation in comparison to KTO, which is attributed to the significantly smaller size of Na + relative to K + . Upon exposure to water, a (2 × 1) hydroxylated structure is by far most favorable for both NTO and KTO. This structure can thus provide a basis for the mechanistic understanding of photocatalytic processes on NTO and KTO surfaces.

36 MATERIALS SCIENCE↗
NASA NTRS2010

COMPASS Final Report: Low Cost Robotic Lunar Lander

The COllaborative Modeling for the Parametric Assessment of Space Systems (COMPASS) team designed a robotic lunar Lander to deliver an unspecified payload (greater than zero) to the lunar surface for the lowest cost in this 2006 design study. The purpose of the low cost lunar lander design was to investigate how much payload can an inexpensive chemical or Electric Propulsion (EP) system deliver to the Moon s surface. The spacecraft designed as the baseline out of this study was a solar powered robotic lander, launched on a Minotaur V launch vehicle on a direct injection trajectory to the lunar surface. A Star 27 solid rocket motor does lunar capture and performs 88 percent of the descent burn. The Robotic Lunar Lander soft-lands using a hydrazine propulsion system to perform the last 10% of the landing maneuver, leaving the descent at a near zero, but not exactly zero, terminal velocity. This low-cost robotic lander delivers 10 kg of science payload instruments to the lunar surface.

McGuire, Melissa L.↗
DOE OSTI2018

Transparent Conductive Adhesives for Tandem Solar Cells

Methods of making silicon based tandem cells include wafer bonding, depositing absorber layers on the surface, and mechanical stacking. Of these, mechanically stacking after growth retains the individual cell quality during production, but typically requires a four-terminal device. We present a transparent conductive adhesive (TCA) interlayer, designed for transparency in wavelengths that Si absorbs, conductivity for out-of-plane conductivity between cells, and adhesive strength, enabling two-terminal stacked tandems. The developed TCA material is a polymer-particle blend of common transparent adhesives and metal-coated flexible microspheres, capable of bridging micro-scale gaps between uneven/textured surfaces. At 10% microsphere coverage, experimental and theoretical series resistance is compatible with high-efficiency tandem cells on silicon.

14 SOLAR ENERGY↗
DOE OSTI2015

Sn-enriched Ge/GeSn nanostructures grown by MBE on (001) GaAs and Si wafers

Elastically stressed metastable GeSn layers with a tin molar fraction as large as 0.185 are grown on (001) Si and GaAs wafers covered with a germanium buffer layer. A set of wafers with a deviation angle in the range 0°–10° is used. It is established that the GeSn crystal undergoes monoclinic deformation with the angle β to 88° in addition to tetragonal deformation. Misorientation of the wafers surface results in increasing efficiency of the incorporation of tin adatoms into the GeSn crystal lattice. Phase separation in the solid solution upon postgrowth annealing of the structures begins long before the termination of plastic relaxation of elastic heteroepitaxial stresses. Tin released as a result of GeSn decomposition predominantly tends to be found on the surface of the sample. Manifestations of the brittle–plastic mechanism of the relaxation of stresses resulting in the occurrence of microcracks in the subsurface region of the structures under investigation are found.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Groundwater flowpath characteristics drive variability in per- and polyfluoroalkyl substances (PFAS) loading across a stream-wetland system

Groundwater dependent ecosystems in areas with industrial and military land use are at risk of direct exposure to a wide range of contaminants, including PFAS chemicals. Glaciated terrain often has mixed high and low permeability sediments coupled with groundwater flow-through lake features. These hydrogeologic attributes create highly complex ‘source to seep’ dynamics that make spatiotemporal contaminant transport patterns difficult to predict. We investigated one such system in detail using a suite of heat-tracing and chemical methods. Numerous (n=57) preferential groundwater discharge zones (vertical flux rates ranging 0.2 to 3.2 m/d) were identified across the upper Quashnet River stream-wetland system in Mashpee, MA, USA, adjacent to an Air Force Base with several known PFAS source areas. Surface-water and groundwater samples were collected and analyzed (n=145) for precursors and terminal PFAS compounds between March and September 2022. Samples were collected at identified seeps along the Quashnet River (n=59), from wells upgradient from the stream-wetland system (n= 44), from contributing flow-through kettle lakes (n=8), and at multiple locations along the Quashnet River (n=34). Samples from seeps and wells had measured PFAS concentrations ranging from non-detect to approximate 3,500 ng/L (mean= 1,650 ng/L), and a range of deuterium excess values (3.2 to 15.9 per mil) indicative of varying degrees of groundwater-lake interaction prior to emergence at the discharge zones. Groundwater-lake interaction along flowpaths that sourced the sampled seeps was farther supported by significant correlations (p < 0.01) between deuterium excess and %PFAS precursors, and between %PFAS precursors and multiple terminal PFAS compounds (e.g., PFPeS, PFBS, PFHxS). However, some sampled seeps contributing groundwater to the stream-wetland system had much higher total PFAS concentrations (>1000 ng/L) than the upgradient kettle lakes, despite showing lake (evaporative) isotopic signatures, indicating the potential for groundwater flowpath convergence at wetland discharge zones and the influence of lakebed PFAS precursor reactions. PFAS compounds and water isotopic composition at sampled multilevel groundwater wells, rivers, lakes, and seeps suggest that a complex mixture of source groundwater and flowpath characteristics are responsible for diverse observed PFAS mixtures at preferential discharge zones across the stream-wetland system. Further, total PFAS loading patterns to the Quashnet River via groundwater discharge remained remarkably similar from winter to summer to fall conditions, despite a regional dry period in late summer 2022 with the upper river channel completely drying. This work addresses gaps in the existing PFAS literature by demonstrating the importance of subsurface fate and transport on PFAS compound concentrations in controlling contaminant mass loading in preferential groundwater discharge zones and presents a transferrable field toolkit for efficient characterization of spatially preferential PFAS transport dynamics.

Contaminant transport↗
DOE OSTI2026

Leveraging Hydration Forces for Size-Specific Nanoparticle Enrichment with a Redox-Responsive Silica-Binding Elastin-Like Polypeptide

Elastin-like polypeptides (ELPs) are low-complexity proteins that coacervate above a characteristic lower critical solution temperature (LCST). While the thermoresponsiveness of ELPs has been widely exploited in the biomedical and biomaterials fields, their ability to mediate nanoparticle assembly below their transition temperature remains largely unexplored. Here, we show that unmodified ELPs induce the reversible flocculation of silica nanoparticles (SiNPs) by forming backbone hydrogen bonds with surface silanols. Interparticle bridging is modulated by ELP length and concentration and by the presence of N- and C-terminal anchoring groups such as a cysteine residue and a Car9 silica-binding peptide. Using a redox-responsive fusion protein consisting of disulfide-bonded ELP domains terminated by Car9 segments, we stabilize 20 nm SiNPs under oxidizing conditions while triggering particle flocculation upon addition of reductant. We find that SiNP sedimentation under reducing conditions exhibits a sharp dependency on particle size that arises from the curvature-dependent structure of surface silanols. While the isolated silanols of SiNPs smaller than 30 nm are efficiently engaged by the ELP domains of Car9-anchored proteins, repulsion forces associated with the presence of a layer of molecular water together with increased electrostatic repulsion preclude efficient engagement of H-bonded silanols displayed on the surface of SiNPs larger than 60 nm. We harness these findings to selectively enrich SiNPs based on size and expand the concept to titania (TiO2) by demonstrating that rutile nanoparticles can be stabilized or sedimented with solid-binding ELPs by adjusting the solution pH to promote or discourage the formation of a hydration layer. These strategies should prove broadly useful for the separation of other oxides and their polymorphs and provide a tunable strategy for nanoparticle assembly and bioinspired colloidal design.

ELP↗
NASA NTRS2015

Epithermal Neutron Evidence for a Diurnal Surface Hydration Process in the Moon's High Latitudes

We report evidence from epithermal neutron flux observations that show that the Moon's high latitude surfaces are being actively hydrated, dehydrated and rehydrated in a diurnal cycle. The near-surface hydration is indicated by an enhanced suppression of the lunar epithermal neutron leakage flux on the dayside of the dawn terminator on poleward-facing slopes (PFS). At 0600 to 0800 local-time, hydrogen concentrations within the upper 1 meter of PFS are observed to be maximized relative to equivalent equator-facing slopes (EFS). During the lunar day surface hydrogen concentrations diminish towards dusk and then rebuild overnight. Surface hydration is determined by differential comparison of the averaged EFS to PFS epithermal neutron count rates above +/- 75 deg latitude. At dawn the contrast bias towards PFS is consistent with at least 15 to 25 parts-per-million (ppm) hydrogen that dissipates by dusk. We review several lines of evidence derived from temperature and epithermal neutron data by a correlated analysis of observations from the Lunar Reconnaissance Orbiter's (LRO) Lunar Exploration Neutron Detector (LEND) that were mapped as a function of lunar local-time, Lunar Observing Laser Altimeter (LOLA) topography and Diviner (DLRE) surface temperature.

diurnal cycles↗
NASA NTRS1987

The Valec fireball and predicted meteorite fall

A fireball was photographed with a luminous trajectory below a height of 20 km. On Aug. 3, 1984, seven stations photographed this slow moving fireball, which traversed 94 km of luminous trajectory in 9.2 sec and terminated its visible flight at a height of 19.1 km. The computed dark flight trajectory intersected the surface close to Valec, a small village 40 km west of Brno. The Valec fireball was the lowest photographed fireball ever. The Valec fireball was photographed by fish eye cameras. The positional precision of all the records were within the range of 1 to 2 minutes of arc. All computations were done using the FIRBAL program, a set of almost 4000 Fortran statements run on EC 1040 computer. The average computed mass at the terminal point, i.e., the predicted mass of the biggest meteorite, was 16 kg. This number is based on the dynamical data at the terminal point solely. Visual data was also collected from occasional observers. This observed phenomenon is discussed.

Ceplecha, Z.↗
DOE OSTI2026

Production of High Yield, Ultra‐Shallow Nitrogen‐Vacancy Centre Ensembles Through High Purity Forming gas Annealing

Dense, ultra‐shallow (<10 nm from the surface) ensembles of nitrogen‐vacancy (NV) centers in diamond are sought‐after for realising practical quantum sensing at the nanoscale. However, these ensembles typically suffer from reduced NV creation efficiency and spin coherence compared to their deeper and bulk counterparts. Consequently, most demonstrations in the literature to date have been restricted to using single NV centers with atypical coherence and charge stability properties not achievable across entire ensembles. Here, in this work, we demonstrate that controlled annealing in a high purity forming gas atmosphere improves near‐surface NV formation efficiency to over 20%. This environment preserves a high quality hydrogen termination throughout the anneal, avoiding material etching over many hours at temperatures up to 1100°C and possibly helping to suppress vacancy out‐diffusion. We show that high temperature annealing is especially vital for improving spin properties in high density, ultra‐shallow implanted samples due to the localised damage profiles produced. By allowing the formation of high yield NV ensembles with improved spin properties, the optimised forming gas anneal can facilitate the reliable production of more sensitive diamond sensors than have previously been accessible.

Healey, Alexander J. [Royal Melbourne Institute of↗
DOE OSTI2015

Effects of soluble flavin on heterogeneous electron transfer between surface-exposed bacterial cytochromes and iron oxides

Dissimilatory iron-reducing bacteria can utilize insoluble Fe(Mn)-oxides as a terminal electron acceptor under anaerobic conditions. For Shewanella species specifically, some evidence suggests that iron reduction is associated with the secretion of flavin mononucleotide (FMN) and riboflavin that are proposed to mediate electron transfer (Marsili et al., 2008). In this work, we used methyl viologen (MV•+)-encapsulated, porin-cytochrome complex (MtrCAB) embedded liposomes (MELs) as a synthetic model of the Shewanella outer membrane to investigate the proposed mediating behavior of secreted flavins. The reduction kinetics of goethite, hematite and lepidocrocite (200 µM) by MELs ([MV•+] ~ 42 µM and MtrABC ≤ 1 nM) were determined in the presence FMN at pH 7.0 in N2 atmosphere by monitoring the concentrations of MV•+ and FMN through their characteristic UV-visible absorption spectra. Experiments were performed where i) FMN and Fe(III)-oxide were mixed and then reacted with the reduced MELs and ii) FMN was reacted with the reduced MELs followed by addition of Fe(III)-oxide. The redox reactions proceeded in two steps: a fast step that was completed in a few seconds, and a slower one lasting over 400 seconds. For all three Fe(III)-oxides, the initial reaction rate in the presence of a low concentration of FMN (≤ 1 µM) was at least a factor of five faster than those with MELs alone, and orders of magnitude faster than those by FMNH2, suggesting that FMN may serve as a co-factor that enhances electron transfer from outer-membrane c-cytochromes to Fe(III)-oxides. The rate and extent of the initial reaction followed the order of lepidocrocite > hematite > goethite, the same as their reduction potentials, implying thermodynamic control on reaction rate. However, at higher FMN concentrations (> 1 µM), the reaction rates for both steps decreased and varied inversely with FMN concentration, indicating that FMN inhibited the MEL to Fe(III)-oxide electron transfer reaction. The implications of the observed kinetic behaviors to flavin-mediated Fe(III) oxide reduction in natural environments are discussed.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Structural analysis of the KRIT1 ankyrin repeat and FERM domains reveals a conformationally stable ARD-FERM interface

Cerebral cavernous malformations (CCM) are vascular dysplasias that usually occur in the brain and are associated with mutations in the KRIT1/CCM1, CCM2/MGC4607/OSM/Malcavernin, and PDCD10/CCM3/ TFAR15 genes. Here we report the 2.9 Å crystal structure of the ankyrin repeat domain (ARD) and FERM domain of the protein product of KRIT1 (KRIT1; Krev interaction trapped 1). The crystal structure reveals that the KRIT1 ARD contains 4 ankyrin repeats. There is also an unusual conformation in the ANK4 repeat that is stabilized by Trp-404, and the structure reveals a solvent exposed ankyrin groove. Domain orientations of the three copies within the asymmetric unit suggest a stable interaction between KRIT1 ARD and FERM domains, indicating a globular ARD–FERM module. It resembles the additional F0 domain found N-terminal to the FERM domain of talin. Structural analysis of KRIT1 ARD–FERM highlights surface regions of high evolutionary conservation, and suggests potential sites that could mediate interaction with binding partners. The structure therefore provides a better understanding of KRIT1 at the molecular level.

Ankyrin repeat↗
DOE OSTI2018

Humidity Exposure Enhances Microscopic Mobility in a Room-Temperature Ionic Liquid in MXene

Present and future electrochemical devices employing advanced electrode and electrolyte materials are expected to operate in diverse environments, where they are exposed to variable conditions, such as changing humidity levels. Such conditions can possibly alter the microscopic mechanisms that influence the electrochemical performance. Here in this paper, using quasi-elastic neutron scattering and molecular dynamics simulations, we investigate the influence of humidity exposure on a room-temperature ionic liquid, [EMIm + ][Tf 2 N – ], in Ti 3 C 2 T x MXene. Absorbed water enhances the microscopic mobility of confined [EMIm + ][Tf 2 N – ], even though the ionic liquid itself is not very hygroscopic. The absorbed water molecules predominantly reside on the termination groups of the more hydrophilic MXene layers, thereby displacing the ions from the surface and facilitating their motions in the MXene matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transition Metal Dissolution Mechanisms and Impacts on Electronic Conductivity in Composite LiNi 0.5 Mn 1.5 O 4 Cathode Films

The high-voltage LiNi 0.5 Mn 1.5 O 4 (LNMO) spinel cathode material offers high energy density storage capabilities without the use of costly Co that is prevalent in other Li-ion battery chemistries (e.g., LiNi x Mn y Co z O 2 (NMC)). Unfortunately, LNMO-containing batteries suffer from poor cycling performance because of the intrinsically coupled processes of electrolyte oxidation and transition metal dissolution that occurs at high voltage. In this work, we use operando electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR) spectroscopies to demonstrate that transition metal dissolution in LNMO is tightly coupled to HF formation (and thus, electrolyte oxidation reactions as detected with operando and in situ solution NMR), indicative of an acid-driven disproportionation reaction that occurs during delithiation (i.e., battery charging). Leveraging the temporal resolution (s-min) of magnetic resonance, we find that the LNMO particles accelerate the rate of LiPF 6 decomposition and subsequent Mn 2+ dissolution, possibly due to the acidic nature of terminal Mn-OH groups. X-ray photoemission electron microscopy (XPEEM) provides surface-sensitive and localized X-ray absorption spectroscopy (XAS) measurements, in addition to X-ray photoelectron spectroscopy (XPS), that indicate disproportionation is enabled by surface reconstruction upon charging, which leads to surface Mn 3+ sites on the LNMO particle surface that can disproportionate into Mn 2+ (dissolved) and Mn 4+ (s) . During discharge of the battery, we observe high quantities of metal fluorides (in particular, MnF 2 ) in the cathode electrolyte interphase (CEI) on LNMO as well as the conductive carbon additives in the composite. Electronic conductivity measurements indicate that the MnF 2 decreases film conductivity by threefold compared to LiF, suggesting that this CEI component may impede both the ionic and electronic properties of the cathode. Ultimately, to prevent transition metal dissolution and the associated side reactions in spinel-type cathodes (particularly those that operate at high voltages like LNMO), the use of electrolytes that offer improved anodic stability and prevent acid byproducts will likely be necessary.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Factors controlling surface oxygen exchange in oxides

Decreasing the working temperature of solid oxide fuel cells is critical to their increased commercialization but is inhibited by the slow oxygen exchange kinetics at the cathode, which limits the overall rate of the oxygen reduction reaction. We use ab initio methods to develop a quantitative elementary reaction model of oxygen exchange in a representative cathode material, La 0.5 Sr 0.5 CoO 3-δ , and predict that under operating conditions the rate-limiting step for oxygen incorporation from O 2 gas on the stable, (001)-SrO surface is lateral (surface) diffusion of O-adatoms and oxygen surface vacancies. We predict that a high vacancy concentration on the metastable CoO 2 termination enables a vacancy-assisted O-2 dissociation that is 10 2 -10 3 times faster than the rate limiting step on the Sr-rich (La,Sr)O termination. This result implies that dramatically enhanced oxygen exchange performance could potentially be obtained by suppressing the (La,Sr)O termination and stabilizing highly active CoO 2 termination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗