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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Calcium looping process for high purity hydrogen production integrated with capture of carbon dioxide, sulfur and halides

A process for producing hydrogen comprising the steps of: (i) gasifying a fuel into a raw synthesis gas comprising CO, hydrogen, steam, sulfur and halide contaminants in the form of H.sub.2S, COS, and HX, wherein X is a halide; (ii) passing the raw synthesis gas through a water gas shift reactor (WGSR) into which CaO and steam are injected, the CaO reacting with the shifted gas to remove CO.sub.2, sulfur and halides in a solid-phase calcium-containing product comprising CaCO.sub.3, CaS and CaX.sub.2; (iii) separating the solid-phase calcium-containing product from an enriched gaseous hydrogen product; and (iv) regenerating the CaO by calcining the solid-phase calcium-containing product at a condition selected from the group consisting of: in the presence of steam, in the presence of CO.sub.2, in the presence of synthesis gas, in the presence of H.sub.2 and O.sub.2, under partial vacuum, and combinations thereof.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Actinide complexes with Wells–Dawson polyoxometalates (part 1): americium and curium

We report the first trivalent actinide complexes with a Wells–Dawson polyoxometalate. Americium(III) forms two distinct phases: triclinic K 17 Am(P 2 W 17 O 61 ) 2 ·42.5H 2 O and monoclinic K 17 Am(P 2 W 17 O 61 ) 2 ·12H 2 O. Curium(III) crystallizes as monoclinic K 17 Cm(P 2 W 17 O 61 ) 2 ·8H 2 O. XRD-quality single crystals were obtained from just ∼330 nanograms of actinides. This work establishes clear structure–property relationships that will guide investigations on scarce f-elements.

and nuclear chemistry↗
DOE OSTI2022

Understanding the Importance of Labile Fe(III) during Fe(II)-Catalyzed Transformation of Metastable Iron Oxyhydroxides

Transformation of metastable Fe(III) oxyhydroxides is a prominent process in natural environments and can be significantly accelerated by the coexisting aqueous Fe(II) (Fe(II) aq ). Recent evidence points to the solution mass transfer of labile Fe(III) (Fe(III) labile ) as the primary intermediate species of general importance. However, a mechanistic aspect that remains unclear is the dependence of phase outcomes on the identity of the metastable Fe(III) oxyhydroxide precursor. Here, we compared the coupled evolution of Fe(II) species, solid phases, and Fe(III) labile throughout the Fe(II)-catalyzed transformation of lepidocrocite (Lp) versus ferrihydrite (Fh) at equal Fe(III) mass loadings with 0.2–1.0 mM Fe(II) aq at pH = 7.0. Similar to Fh, the conversion of Lp to product phases occurs by a dissolution–reprecipitation mechanism mediated by Fe(III) labile that seeds the nucleation of products. Though for Fh we observed a transformation to goethite (Gt), accompanied by the transient emergence and decline of Lp, for initial Lp we observed magnetite (Mt) as the main product. Further, a linear correlation between the formation rate of Mt and the effective supersaturation in terms of Fe(III) labile concentration shows that Fe(II)-induced transformation of Lp into Mt is governed by the classical nucleation theory. When Lp is replaced by equimolar Gt, Mt formation is suppressed by opening a lower barrier pathway to Gt by heterogeneous nucleation and growth on the added Gt seeds. The collective findings add to the mechanistic understanding of factors governing phase selections that impact iron bioavailability, system redox potential, and the fate and transport of coupled elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

CMB signatures of metal-free star formation and Planck 2015 polarization data

Standard analyses of the reionization history of the Universe from Planck cosmic microwave background (CMB) polarization measurements consider only the overall optical depth to electron scattering (τ), and further assume a step-like reionization history. However, the polarization data contain information beyond the overall optical depth, and the assumption of a step-like function may miss high redshift contributions to the optical depth and leads to biased τ constraints. Accounting for its full reionization information content, we reconsider the interpretation of Planck 2015 Low-Frequency Instrument (LFI) polarization data using simple, yet physically motivated reionization models. We show that these measurements still, in fact, allow a non-negligible contribution from metal-free (Pop-III) stars forming in mini-haloes of mass M ~ 10 5 –10 6 M ⊙ at z ≳ 15, provided this mode of star formation is fairly inefficient. We find that an early, self-regulated phase of Pop-III star formation with a gradual, plateau feature in the ionization history provides a good match to the Planck LFI measurements. In this case, as much as 20 percent of the volume of the Universe is ionized by z ~ 20. Although preferred when the full information content of the data is incorporated, this model would spuriously be disfavoured in the standard analysis. This preference is driven mostly by excess power from E-mode polarization at multipoles of 10 ≲ ℓ ≲ 20, which may reflect remaining systematic errors in the data, a statistical fluctuation or signatures of the first stars. Measurements from the Planck High-Frequency Instrument should be able to confirm or refute this hint and future cosmic-variance-limited E-mode polarization surveys can provide substantially more information on these signatures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Iodide Double Perovskites and the Limits of their Structural Stability

AbstractWhile halide double perovskites A2M(I)M(III)X6 have attracted significant attention, examples involving iodides are rare. We examine the limits of the structural stability of iodide double perovskites, presenting the synthesis and single‐crystal structures of Cs2NaScI6 and Cs2NaYI6. Bypassing the common expectation that iodides have small band gaps, these compounds display optical gaps of 3.10 eV [M(III) = Sc] and 3.65 eV [M(III) = Y]. Cs2NaScI6 is the only iodide double perovskite to exhibit a cubic crystal structure at room temperature. Density functional theory‐based electronic structure calculations help understand the role of competing Cs3M(III)2I9 (3 : 2 : 9) phases and provide possible reasons for why iodide double perovskites based around In(III), Sb(III) and Bi(III) cations have proved elusive. We confirm design rules for halide double perovskites based around concepts of the tolerance factor and the radius ratio of the smaller, trivalent ion, but also point to situations such as what is observed for Cs2NaScI6 where a double perovskite can be trapped in a metastable structure.

Mulligan, Anya S.↗
DOE OSTI2015

Technetium incorporation into goethite (α-FeOOH): An atomic-scale investigation

During the processing of low-activity radioactive waste to generate solid waste forms (e.g., glass), technetium-99 (Tc) is of concern because of its volatility. A variety of materials are under consideration to capture Tc from waste streams, including the iron oxyhydroxide, goethite (α-FeOOH), which was experimentally shown to sequester Tc(IV). This material could ultimately be incorporated into glass or other low-temperature waste form matrices. However, questions remain regarding the incorporation mechanism for Tc(IV) in goethite, which has implications for predicting the long-term stability of Tc in waste forms under changing conditions. Here, quantum-mechanical calculations were used to evaluate the energy of five different charge-compensated Tc(IV) incorporation scenarios in goethite. The two most stable incorporation mechanisms involve direct substitution of Tc(IV) onto Fe(III) lattice sites and charge balancing either by removing one nearby H+ (i.e., within 5 Å), or by creating an Fe(III) vacancy when substituting 3 Tc(IV) for 4 Fe(III), with the former being preferred over the latter relative to gas-phase ions. When corrections for hydrated references phases are applied, the Fe(III)-vacancy mechanism becomes more energetically competitive. Calculated incorporation energies and optimized bond-lengths are presented. Proton movement is observed to satisfy under-coordinated bonds surrounding vacancies in the goethite structure.

atomic-scale modeling↗
NASA NTRS2006

Conducting Closed Habitation Experiments: Experience from the Lunar Mars Life Support Test Project

The Lunar-Mars Life Support Test Project (LMLSTP) was conducted from 1995 through 1997 at the National Aeronautics and Space Administration s (NASA) Johnson Space Center (JSC) to demonstrate increasingly longer duration operation of integrated, closed-loop life support systems that employed biological and physicochemical techniques for water recycling, waste processing, air revitalization, thermal control, and food production. An analog environment for long-duration human space travel, the conditions of isolation and confinement also enabled studies of human factors, medical sciences (both physiology and psychology) and crew training. Four tests were conducted, Phases I, II, IIa and III, with durations of 15, 30, 60 and 91 days, respectively. The first phase focused on biological air regeneration, using wheat to generate enough oxygen for one experimental subject. The systems demonstrated in the later phases were increasingly complex and interdependent, and provided life support for four crew members. The tests were conducted using two human-rated, atmospherically-closed test chambers, the Variable Pressure Growth Chamber (VPGC) and the Integrated Life Support Systems Test Facility (ILSSTF). Systems included test articles (the life support hardware under evaluation), human accommodations (living quarters, kitchen, exercise equipment, etc.) and facility systems (emergency matrix system, power, cooling, etc.). The test team was managed by a lead engineer and a test director, and included test article engineers responsible for specific systems, subsystems or test articles, test conductors, facility engineers, chamber operators and engineering technicians, medical and safety officers, and science experimenters. A crew selection committee, comprised of psychologists, engineers and managers involved in the test, evaluated male and female volunteers who applied to be test subjects. Selection was based on the skills mix anticipated for each particular test, and utilized information from psychological and medical testing, data on the knowledge, experience and skills of the applicants, and team building exercises. The design, development, buildup and operation of test hardware and documentation followed the established NASA processes and requirements for test buildup and operation.

Barta, Daniel J.↗
NASA NTRS2004

Conducting Closed Habitation Experiments: Experience from the Lunar Mars Life Support Test Project

The Lunar-Mars Life Support Test Project (LMLSTP) was conducted from 1995 through 1997 at the National Aeronautics and Space Administration s (NASA) Johnson Space Center (JSC) to demonstrate increasingly longer duration operation of integrated, closed-loop life support systems that employed biological and physicochemical techniques for water recycling, waste processing, air revitalization, thermal control, and food production. An analog environment for long-duration human space travel, the conditions of isolation and confinement also enabled studies of human factors, medical sciences (both physiology and psychology) and crew training. Four tests were conducted, Phases I, II, IIa and III, with durations of 15, 30,60 and 91 days, respectively. The first phase focused on biological air regeneration, using wheat to generate enough oxygen for one experimental subject. The systems demonstrated in the later phases were increasingly complex and interdependent, and provided life support for four crew members. The tests were conducted using two human-rated, atmospherically-closed test chambers, the Variable Pressure Growth Chamber (VPGC) and the Integrated Life Support Systems Test Facility (ILSSTF). Systems included test articles (the life support hardware under evaluation), human accommodations (living quarters, kitchen, exercise equipment, etc.) and facility systems (emergency matrix system, power, cooling, etc.). The test team was managed by a lead engineer and a test director, and included test article engineers responsible for specific systems, subsystems or test articles, test conductors, facility engineers, chamber operators and engineering technicians, medical and safety officers, and science experimenters. A crew selection committee, comprised of psychologists, engineers and managers involved in the test, evaluated male and female volunteers who applied to be test subjects. Selection was based on the skills mix anticipated for each particular test, and utilized information from psychological and medical testing, data on the knowledge, experience and skills of the applicants, and team building exercises. The design, development, buildup and operation of test hardware and documentation followed the established NASA processes and requirements for test buildup and operation.

Barta, Daniel J.↗
DOE OSTI2019

Multi-glass investigation of Stage III glass dissolution behavior from 22 to 90 °C triggered by the addition of zeolite phases

Evaluating the corrosion of glass waste forms for nuclear waste immobilization is a prime metric of their performance. Stage III behavior, the delayed acceleration of glass corrosion, remains the most potentially impactful aspect of glass corrosion behavior. Using the addition of various zeolite phases to trigger this effect, the properties of Stage III behavior were evaluated for three high-level waste glass compositions: SRL-202A, SON68, and AFCI. We demonstrate that Stage III behavior can occur at temperatures as low as 22°C, with rate acceleration observed at 90 and 70 °C for all studied glasses, and at 40 °C and 22 °C for two of the compositions (SRL-202A and SON68). Using an Arrhenius fit, the activation energy of the process was found to be highly uncertain, with values between 39 and 68 kJ·mol -1 . Stage III behavior was triggered for each of the glasses studied by the addition of each of the four zeolites studied (Na-P1, Na-P2, Analcime, and Chabazite). The rates of alteration during Stage III varied very little, from 0.0058 to 0.023 g·m -2 ·d -1 for the accelerated region immediately following zeolite addition. The acceleration was discovered to be transient, with the alteration rate decreasing and then accelerating again as the experiments proceeded. The solution composition was compared to the strong base/weak acid discriminator developed by Jantzen et al. and it was found that the addition of zeolites can overcome slightly non-optimal solution conditions for zeolite formation to trigger Stage III behavior.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Chapter 5: Metamorphic Growth and Multijunction III-V Solar Cells

Metal organic vapor phase epitaxy (MOVPE) has proved to be the primary materials growth technique for low-cost, high-volume III-V multijunction (MJ) solar cells. This chapter shows the typical applications that drive volume production for MJ solar cells using MOVPE. The two commonly used structures for lattice-mismatched MJ solar cells are the upright metamorphic (UMM) structure and the inverted metamorphic (IMM) structure. The chapter discusses the key aspects of reactor technology pertinent to UMM and IMM solar cell growth. The main commercial low-pressure, As/P MOVPE reactor technology are vertical chambers where wafers are held on a planar rotating graphite susceptor, acting to aid the laminar flow or subplanetary rotation used to planarize the growth. The in situ monitoring becomes a critical component when considering lattice-mismatched growth, in particular the measurement of wafer curvature. One may relate the wafer curvature to the net strain at growth temperature through the use of Stoney's equation.

14 SOLAR ENERGY↗
DOE OSTI2022

Assessment of antimicrobial activity of melittin encapsulated in bicontinuous microemulsions prepared using renewable oils

Abstract The objective of this study is to demonstrate that melittin, a well‐studied antimicrobial peptide (AMP), can be solubilized in an active form in bicontinuous microemulsions (BMEs) that employ biocompatible oils. The systems investigated consisted of Winsor‐III and ‐IV BME phases composed of Water/Aerosol‐OT (AOT)/Polysorbate 85/isopropyl myristate and a Winsor‐IV BME employing Polysorbate 80 and limonene. We found that melittin resided in an α‐helix‐rich configuration and was in an apolar environment for the AOT/Polysorbate 85 Winsor‐III system, suggesting that melittin interacted with the surfactant monolayer and was in an active conformation. An apolar environment was also detected for melittin in the two Winsor‐IV systems, but to a lesser extent than the Winsor‐III system. Small‐angle X‐ray scattering analysis indicated that melittin at a concentration of 1.0 g/L aq in the aqueous subphase of the Winsor‐IV systems led to the greatest impact on the BME structure (e.g., decrease of quasi‐periodic repeat distance and correlation length and induction of interfacial fluidity). The antimicrobial activity of the Polysorbate 80 Winsor‐IV system was evaluated against several bacteria prominent in chronic wounds and surgical site infections (SSIs). Melittin‐free BMEs inhibited the growth of all tested bacteria due to its oil, limonene, while the inclusion of 1.0 g/L aq of melittin in the BMEs enhanced the activity against several bacteria. A further increase of melittin concentration in the BMEs had no further enhancement. These results demonstrate the potential utility of BMEs as a delivery platform for AMPs and other hydrophilic and lipophilic drugs to inhibit antibiotic‐resistant microorganisms in chronic wounds and SSIs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Phase Stability and Ordering in Rock Salt-Based Thermoelectrics: NaSbX 2 , AgSbX 2 , and Their Alloys with PbX and SnX (X = S, Se, Te)

Using first-principles density functional calculations, we study the phase stability and cation ordering behavior in ABX 2 , PbX-ABX 2 , and SnTe-ABTe 2 (A = Na, Ag; B = Sb; X = S, Se, Te) thermoelectrics that crystallize in rock salt-based lattices. We construct, separately for each ABX 2 system, cluster expansions fitted to T = o K energies of cation-ordered arrangements in order to identify the respective ground-state structures. We calculate the mixing energetics of A/B and {Pb, Sn}/AB cation-disordered solid solutions in ABX 2 and {Pb, Sn}X-ABX 2 systems, respectively, using special quasirandom structures. We find that (i) L11, a rock salt-based superlattice with A 1 B 1 stacking of cations along [111], is often the most favored cation ordering type across ABX 2 systems due to the ability of this superlattice structure to accommodate large size mismatches between A and B; (ii) A/B cation ordering is only weakly preferred over disorder in all ABX 2 systems, by <34 meV/cation, consistent with experimental observations of disordered rock salt phases at high temperatures; (iii) Na-containing ABX 2 systems strongly favor the formation of the ternary compound over the corresponding ground-state mixture of A 2 X + B 2 X 3 binary compounds, while Ag-containing ABX 2 systems do not; (iv) the experimentally reported noncubic phases of NaSbS 2 and AgSbS 2 are in fact distorted cation-ordered rock salt structures; and (v) all {Pb, Sn}X-ABX 2 systems show miscibility gaps in their phase diagrams, and this is partly due to the unfavorable electrostatics of ternary cation mixing relative to Pb or Sn + AB cation phase separation; however, estimation of the miscibility gap temperature using mean-field configurational entropy indicates that all systems except PbTe-AgSbTe 2 will readily mix at relatively low temperatures. Furthermore, our study of the structural properties, alloying behavior, and solubility limits in these promising materials is a crucial step forward in improving their thermoelectric performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Improving Regional Air Quality Forecasting Through Chemical Data Assimilation and Dynamic Emissions Adjustment

Poor air quality (AQ) is one of the most important human-health and environmental problems facing the United States (US). In addition to the detrimental impacts on human- and environmental-health, poor AQ has an economic cost of ~5% of the US gross domestic product (~$790 billion). AQ managers use AQ analyses and modeling to better understand, anticipate, and avoid poor AQ events. Our research focuses on improving AQ analysis/forecast skill, predictability, and emission estimates through improved and more efficient: (i) modeling and data assimilation strategies; (ii) dynamic emissions adjustment strategies; and (iii) use of satellite remote-sensing Earth observations (e.g., MOPITT, IASI, MODIS, OMI, TROPOMI, TEMPO, etc.). This seminar will review: (i) regional chemical weather forecasting/data assimilation with dynamic emissions adjustment with WRF-Chem/DART; (ii) strategies for efficiently assimilating satellite retrieval profiles with ‘compact phase space retrievals’ (CPSRs); (iii) results from joint assimilation of multiple satellite retrievals at medium (12 km × 12 km) and high (4 km × 4 km) spatial resolutions; and (iv) results from observing system simulation experiments (OSSEs) to investigate whether we can recover COVID-period anthropogenic emissions by assimilating synthetic TEMPO NO2 tropospheric column retrievals with dynamic emissions adjustment. Biographical Sketch: Dr. Mizzi is a Senior Research Fellow working and Dr. Johnson at the NASA Ames Research Center. He holds BA and MS degrees in Environmental Science from the University of Virginia, MS and PhD degrees in Applied Mathematics from the University of Colorado at Boulder (CUB), and a JD degree (with an emphasis in Environmental Law) from the University of Colorado School of Law. He worked at the National Center for Atmospheric Research for nearly 25 years on global atmospheric modeling, dynamic and physical initialization, regional hybrid data assimilation, and most recently on regional chemical data assimilation. He also worked as an environmental attorney and consultant for nearly 15 years. He is an expert in numerical modeling and is recognized internationally as a leading expert in regional, chemical data assimilation with dynamic emissions adjustment. Dr. Mizzi became affiliated with NASA Ames in March 2020 to work on improving AQ analysis/forecast skill, predictability, and ‘top-down’ emissions adjustment though the assimilation of Earth observations. An emphasis of his current work is developing methods for assimilating synthetic TEMPO retrievals to quantify the expected benefits of TEMPO relative to existing AQ observations.

Arthur P. Mizzi↗
DOE OSTI2016

High pressure-induced distortion in face-centered cubic phase of thallium

The complex and unusual high-pressure phase transition of III-A (i.e. Al, Ga, and In) metals have been investigated in the last several decades because of their interesting periodic table position between the elements having metallic and covalent bonding. Here, our present first principles-based electronic structure calculations and experimental investigation have revealed the unusual distortion in face-centered cubic (f.c.c.) phase of the heavy element thallium (Tl) induced by the high pressure. We have predicted body-centered tetragonal (b.c.t) phase at 83 GPa using an evolutionary algorithm coupled with ab initio calculations, and this prediction has been confirmed with a slightly distorted parameter (2–√ × a-c)/c lowered by 1% using an angle-dispersive X-ray diffraction technique. The density functional theory (DFT)-based calculations suggest that s–p mixing states and the valence-core overlapping of 6s and 5d states play the most important roles for the phase transitions along the pathway h.c.p→f.c.c.→b.c.t.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Pyroelectric response and temperature-induced α-β phase transitions in α -In 2 Se 3 and other α -III 2 VI 3 (III = Al, Ga, In; VI = S, Se) monolayers

The pyroelectric response of materials is a promising phenomenon that is used in many applications, but two-dimensional (2D) pyroelectricity has not received due attention. Here, in this study, we report ab initio molecular dynamics simulations to investigate the pyroelectric effect in α-III 2 VI 3 (III = Al, Ga, In; VI = S, Se) monolayers, an emerging class of 2D pyroelectric materials. The in-plane and out-of-plane spontaneous polarizations are found to be robust at room temperature. We demonstrate large pyroelectric response in these materials that is associated with temperature-induced ferroelectric-to-paraelectric phase transitions. Identifying the high-temperature nonpolar phase as the β-phase, we demonstrate strong displacive character in the α-β phase transition, which is achieved through relative displacements of the top three and bottom two atomic sublayers in opposite directions. The present work unravels and highlights the primary pyroelectric effect and the α-β phase transitions that are responsible for the promising pyroelectricity in α-III 2 VI 3 monolayers.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Comparison of Standard Wind Turbine Models with Vendor Models for Power System Stability Analysis: Preprint

The International Electrotechnical Commission Standard 61400-27-1 was published in February 2015. This standard deals with the development of generic terms and parameters to specify the electrical characteristics of wind turbines. Generic models of very complex technological systems, such as wind turbines, are thus defined based on the four common configurations available in the market. Due to its recent publication, the comparison of the response of generic models with specific vendor models plays a key role in ensuring the widespread use of this standard. This paper compares the response of a specific Gamesa dynamic wind turbine model to the corresponding generic IEC Type III wind turbine model response when the wind turbine is subjected to a three-phase voltage dip. This Type III model represents the doubly-fed induction generator wind turbine, which is not only one of the most commonly sold and installed technologies in the current market but also a complex variable-speed operation implementation. In fact, active and reactive power transients are observed due to the voltage reduction. Special attention is given to the reactive power injection provided by the wind turbine models because it is a requirement of current grid codes. Further, the boundaries of the generic models associated with transient events that cannot be represented exactly are included in the paper.

17 WIND ENERGY↗