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At least 955 records · Page 53

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NASA NTRS1989

TranAir: Recent advances and applications

TranAir is a computer code which solves the full-potential equation for transonic flow about very general and complex configurations. Piecewise flat surface panels are used to describe the surface geometry. This paneled definition is then embedded in an unstructured cartesian flow field grid. Finite elements are used in the discretization of the flow field grid in a manner which is fully conservative and second-order accurate. Since geometries may be defined with relative ease, and since the user is not involved in the generation of the flow field grid, computational results may be generated rather quickly for a wide range of geometries. For transonic cases in the cruise angle-of-attack range, TranAir has generated results which are in generally good agreement with both Euler results and wind tunnel data. A typical transonic case runs in 1 to 2 CPU hours on a Cray X-MP. For subcritical cases, the code runs in 15 to 30 CPU minutes, even for geometries in which several thousand surface panels are used in the definition. This ability to rapidly and accurately provide both subsonic and transonic predictions about very complex aircraft configurations gives TranAir the potential of being a very powerful and widely used design tool.

Madson, Michael D.↗

NASA NTRSDate not supplied

JETT3: A Holistic, Integrated Analog for Artemis Lunar Surface Exploration

Since 1972, NASA astronauts have performed hundreds of Extravehicular Activities (EVAs) in support of Skylab, Space Shuttle and International Space Station missions. Not since Apollo, however, have EVAs been driven by discovery-based principles of scientific exploration. Upcoming Artemis missions are challenged to build on lessons learned from Apollo, merging 50 years of EVA experience with the planetary science community’s expertise in the remote surface exploration of Mars. The highest-fidelity preparation for Artemis includes both operational and scientific underpinning to represent the complete, complex picture of lunar surface operations. The Joint EVA & Human Surface Mobility Test Team (JETT) is an interdisciplinary team providing such an environment for collaborative analog testing. JETT builds upon prior analog campaigns (e.g., [1, 2]) to provide high-fidelity environments for hardware and concept of operations development. Sponsored by the NASA EVA & Human Surface Mobility Program (EHP), JETT includes representatives from EHP, NASA Engineering, the Science Mission Directorate (SMD), Human Health & Performance, and the Flight Operations Directorate (FOD). JETT tests evaluate NASA reference designs for EVA (e.g., suits and tools), address gaps and risks for Artemis lunar surface operations, develop capabilities for EVA and science tasks, enable technology maturation, and provide training for Artemis EVA operations. JETT3, the final JETT field test of FY22, occurred Oct 3-11, 2022 in the San Francisco Volcanic Field north of Flagstaff, AZ. The test focused on developing the Artemis concept of operations and systems, including integrating an Artemis-like Science Team into a NASA Flight Control Team (FCT) to plan and execute a series of simulated lunar EVAs in an environment analogous to Artemis 3.

T. E. Caswell↗

NASA NTRSDate not supplied

JETT3: A Holistic, Integrated Analog for Artemis Lunar Surface Exploration

T. E. Caswell↗

DOE OSTI2018

Self-organizing layers from complex molecular anions

Ions are promising building blocks for tunable self-organizing materials with advanced technological applications. However, because of strong Coulomb attraction with counterions, the intrinsic properties of ions are difficult to exploit for preparation of bulk materials. Here, we report the precisely-controlled preparation of macroscopic surface layers by soft landing of mass selected complex anions which determine the self organization of the layers with their molecular properties. The family of halogenated dodecaborates [B12X12]2- (X = F, Cl, Br, I), in which the internal charge distribution between core and shell regions of the molecular ions systematically vary, was deposited on different self assembled monolayer surfaces (SAMs) on gold at high coverage. Layers of anions were found to be stabilized by accumulation of neutral molecules. Different phases, self-organization mechanisms and optical properties were observed to depend upon the internal charge distribution of the deposited anions, the underlying surface and the coadsorbed molecules. This demonstrates rational control of the properties of anion based layers.

Warneke, Jonas (ORCID:0000000232337412)↗

DOE OSTI2024

Inverse design of pore wall chemistry and topology through active learning of surface group interactions

Design of next-generation membranes requires a nanoscopic understanding of the effect of biologically inspired heterogeneous surface chemistries and topologies (roughness) on local water and solute behavior. In particular, the rejection of small, neutral solutes, such as boric acid, poses a heretofore unsolved challenge. In prior work, a computational inverse design technique using an evolutionary optimization successfully uncovered new surface design strategies for optimized transport of water over solutes in smooth, model pores consisting of two surface chemistries. However, extending such an approach to more complex (and realistic) scenarios involving many surface chemistries as well as surface roughness is challenging due to the expanded design space. In this work, we develop a new approach that uses active learning to optimize in a reduced feature space of surface group interactions, finding parameters that lead to their assembly into ordered, optimal patterns. This approach rapidly identifies novel surface functionalizations that maximize the difference in water and boric acid transport through the nanopore. Moreover, we find that the roughness of the nanopore wall, independent of its chemistry, can be leveraged to enhance transport selectivity: oscillations in the pore wall diameter optimally inhibit boric acid transport by creating energetic wells from which the solute must escape to transport down the pore. Furthermore, this proof-of-concept demonstrates the potential for active learning strategies, in concert with molecular simulations, to rapidly navigate complex design spaces of aqueous interfaces and is promising as a tool for engineering water-mediated surface interactions for a broad range of applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Catalytic, Spectroscopic, and Theoretical Studies of Fe 4 S 4 -Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis

Iron–sulfur clusters play essential roles in biological systems, and thus synthetic [Fe 4 S 4 ] clusters have been an area of active research. Recent studies have demonstrated that soluble [Fe 4 S 4 ] clusters can serve as net H atom transfer mediators, improving the activity and selectivity of a homogeneous Mn CO 2 reduction catalyst. Here, in this work, we demonstrate that incorporating these [Fe 4 S 4 ] clusters into a coordination polymer enables heterogeneous H atom transfer from an electrode surface to a Mn complex dissolved in solution. A previously reported solution-processable Fe 4 S 4 -based coordination polymer was successfully deposited on the surfaces of different electrodes. The coated electrodes serve as H atom transfer mediators to a soluble Mn CO 2 reduction catalyst displaying good product selectivity for formic acid. Furthermore, these electrodes are recyclable with a minimal decrease in activity after multiple catalytic cycles. The heterogenization of the mediator also enables the characterization of solution-phase and electrode surface species separately. Surface enhanced infrared absorption spectroscopy (SEIRAS) reveals spectroscopic signatures for an in situ generated active Mn–H species, providing a more complete mechanistic picture for this system. The active species, reaction mechanism, and the protonation sites on the [Fe 4 S 4 ] clusters were further confirmed by density functional theory calculations. The observed H atom transfer reactivity of these coordination polymer-coated electrodes motivates additional applications of this composite material in reductive H atom transfer electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

Capability for aerothermal-structural tests of large-to-full-scale components of future space transportation systems

The design of viable, low-mass thermostructural concepts for future space transportation systems requires accurate definition of the localized heat flux, pressures, and flow-surface interaction parameters for complex flow regions of detailed areas of large vehicles, such as wing-elevon coves, thermal protection system tile gaps, and corrugated metallic surfaces. This paper discusses investigations recently conducted in and planned for two high-energy wind tunnels at the Langley Research Center - the 8-foot High-temperatures Tunnel and the Thermal Protection System Test Facility. The data obtained on large-to-full-scale vehicle components, comparisons of the experimental data with theory, and the large, reusable, generalized test apparatus available at or planned for these facilities are discussed.

Couch, L. M.↗

DOE OSTI2018

Performance Evaluation of Decontamination Foam Containing Mesoporous silica NPs - 18453

It is necessary to secure decontamination technology that is easy to apply and minimizes the generation of secondary waste for large-scale equipment and large-area decontamination, which are difficult to be applied structurally when massive repairs or the decommissioning of a nuclear facility are required. In this respect, decontamination foam has a potentially wide application in the removal of contaminants from metallic walls, overhead surfaces, and elements of complex components and facilities. The decontamination efficiency can be enhanced by improving the contact time between the chemical decontamination agents and the contaminated surface through the introduction of stabilizers into the decontamination foam. In this study, the stability of a decontamination foam containing mesoporous silica NPs as a stabilizer and the decontamination performance of radioactive isotope contaminated specimens were evaluated. A process for waste liquid treatment after foam decontamination was also proposed. Decontamination performance tests using RI contaminated specimens were carried out in a decontamination foam prepared only with a solution containing only 1 wt% EM100 surfactant, and in a decontamination foam prepared with a solution containing 1 wt% EM100 surfactant and 1 wt% of various silica NPs. The stability of the decontamination foam was increased owing to the addition of various types of silica NPs. In particular, the liquid film thickness of the decontamination foam containing mesoporous silica NPs was the largest. As a result, the decontamination coefficient for RI contaminated specimens increased as the thickness of the foam liquid film increased owing to the longer contact time between the RI contaminated specimen and the chemical decontamination agent as the thickness of the foam liquid film increased. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

Hysteretic order-disorder transitions of ionic liquid double layer structure on graphite

Understanding the electrical double layer (EDL) structure at the solid/liquid interface is critical towards realizing the full potential of electrochemical applications using ionic liquids. Here, the out-of-plane and in-plane EDL structures of PYR14-TFSI on graphite (HOPG) have been studied by in-situ electrochemical atomic force microscopy (AFM) and molecular dynamics (MD) simulation. AFM results revealed that the first adsorbed ion layer on HOPG consists of both disordered and ordered lateral domains. It has been found that the neighboring molecules in the x-y plane form intricate ordered lateral structures on length scale of hundreds of nanometers, and the out-of-plane EDL structure is independent of the in-plane structure. MD simulations under zero polarization showed that in the first adsorbed layer, cations have one preferred orientation while anions have two preferred orientations in relation to the HOPG surface, which might be the origin of the complex lateral ordering. When polarizing the surface, a hysteretic order-disorder transition of the lateral ordering in the first adsorbed layer can be observed by in-situ AFM, and the ordered domains disappear for high positive or negative voltages. Finally, comparison with bias-dependent MD reveals that the existence of a bimodal anion distribution in the first absorbed layer can be linked to the observed transitions giving new insights into the origin of the structural domains, which can help understand unusual charge and discharge kinetics observed in similar systems.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110)

Knowledge of the frontier levels’ alignment prior to photoirradiation is necessary to achieve a complete quantitative description of H2O photocatalysis on TiO2(110). Although H2O on rutile TiO2(110) has been thoroughly studied both experimentally and theoretically, a quantitative value for the energy of the highest H2O occupied levels is still lacking. For experiment, this is due to the H2O levels being obscured by hybridization with TiO2(110) levels in the difference spectra obtained via ultraviolet photoemission spectroscopy (UPS). For theory, this is due to inherent difficulties in properly describing many-body effects at the H2O–TiO2(110) interface. Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G0W0, we disentangle the adsorbate and surface contributions to the complex UPS spectra of H2O on TiO2(110). We perform this separation as a function of H2O coverage and dissociation on stoichiometric and reduced surfaces. Due to hybridization with the TiO2(110) surface, the H2O 3a1 and 1b1 levels are broadened into several peaks between 5 and 1 eV below the TiO2(110) valence band maximum (VBM). These peaks have both intermolecular and interfacial bonding and antibonding character. We find the highest occupied levels of H2O adsorbed intact and dissociated on stoichiometric TiO2(110) are 1.1 and 0.9 eV below the VBM. We also find a similar energy of 1.1 eV for the highest occupied levels of H2O when adsorbed dissociatively on a bridging O vacancy of the reduced surface. In both cases, these energies are significantly higher (by 0.6 to 2.6 eV) than those estimated from UPS difference spectra, which are inconclusive in this energy region. Finally, we apply self-consistent QPGW (scQPGW1) to obtain the ionization potential of the H2O–TiO2(110) interface.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2015

Effect of equilibration time on Pu desorption from goethite

Strongly sorbing ions such as plutonium may become irreversibly bound to mineral surfaces over time implicates near- and far-field transport of Pu. Batch adsorption–desorption data were collected as a function of time and pH to study the surface stability of Pu on goethite. Pu(IV) was adsorbed to goethite over the pH range 4.2 to 6.6 for different periods of time (1, 6, 15, 34 and 116 d). Moreover, following adsorption, Pu was leached from the mineral surface with desferrioxamine B (DFOB), a complexant capable of effectively competing with the goethite surface for Pu. The amount of Pu desorbed from the goethite was found to vary as a function of the adsorption equilibration time, with less Pu removed from the goethite following longer adsorption periods. This effect was most pronounced at low pH. Logarithmic desorption distribution ratios for each adsorption equilibration time were fit to a pH-dependent model. Model slopes decreased between 1 and 116 d adsorption time, indicating that overall Pu(IV) surface stability on goethite surfaces becomes less dependent on pH with greater adsorption equilibration time. The combination of adsorption and desorption kinetic data suggest that non-redox aging processes affect Pu sorption behavior on goethite.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS2002

Improving the Accuracy of Satellite Sea Surface Temperature Measurements by Explicitly Accounting for the Bulk-Skin Temperature Difference

The focus of this research was to determine whether the accuracy of satellite measurements of sea surface temperature (SST) could be improved by explicitly accounting for the complex temperature gradients at the surface of the ocean associated with the cool skin and diurnal warm layers. To achieve this goal, work was performed in two different major areas. The first centered on the development and deployment of low-cost infrared radiometers to enable the direct validation of satellite measurements of skin temperature. The second involved a modeling and data analysis effort whereby modeled near-surface temperature profiles were integrated into the retrieval of bulk SST estimates from existing satellite data. Under the first work area, two different seagoing infrared radiometers were designed and fabricated and the first of these was deployed on research ships during two major experiments. Analyses of these data contributed significantly to the Ph.D. thesis of one graduate student and these results are currently being converted into a journal publication. The results of the second portion of work demonstrated that, with presently available models and heat flux estimates, accuracy improvements in SST retrievals associated with better physical treatment of the near-surface layer were partially balanced by uncertainties in the models and extra required input data. While no significant accuracy improvement was observed in this experiment, the results are very encouraging for future applications where improved models and coincident environmental data will be available. These results are included in a manuscript undergoing final review with the Journal of Atmospheric and Oceanic Technology.

Wick, Gary A.↗

NASA NTRS2002

Improving the Accuracy of Satellite Sea Surface Temperature Measurements by Explicitly Accounting for the Bulk-Skin Temperature Difference

Castro, Sandra L.↗

DOE OSTI2019

Effect of high temperature preoxidation treatment on the oxidation behavior of MoSi 2 - and WSi 2 –Al 2 O 3 composites

Composites of 30 vol% MoSi 2 -70 vol% Al 2 O 3 and 30 vol% WSi 2 -70 vol% Al 2 O 3 were prepared via sintering at 1600 °C in argon. The high-temperature preoxidation treatments were applied at 1000°-1200 °C for 10–120 min in air. The non-isothermal oxidation tests were conducted in air at temperatures ranging between 50° and 870 °C to study and understand the influence of the alumina phase and preoxidation process on the low-temperature oxidation behavior. The optical and scanning electron microscopy, X-ray diffraction, X-ray photoelectron and Raman spectroscopy were used to characterize the surface layers formed. The oxidation-induced mass gains were substantially reduced by 82.1–99.8%, implying their enhanced oxidation resistance. This was due to the formation of highly dense, protective surface layers with a sufficient thickness (3.1–14.2 μm). The structural and surface analyses revealed their complex chemistries, since the ternary (Mo–Si–Al, W–Si–Al) intermetallic, mullite, alumina and silica phases with high oxidation resistances were identified within these surface features. In addition, the high-temperature electrical properties of the composites were highly preserved after the preoxidation treatment, and their electrical conductivities were measured as 45.1–78.6 S/cm at 800 °C and 40.1–69.1 S/cm at 900 °C.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Enhanced Ion Adsorption on Mineral Nanoparticles

Classical molecular dynamics simulation was used to study the adsorption of Na + , Ca 2+ , Ba 2+ and Cl-ions on gibbsite edge (1 0 0), basal (0 0 1), and nanoparticle surfaces. The gibbsite nanoparticle consists of both basal and edge surfaces. Simulation results indicate that Na + and Cl - ions adsorb on both (1 0 0) and (0 0 1) surfaces as inner-sphere species (i.e., no water molecules between an ion and the surface). Outer-sphere Cl - ions (i.e., one water molecule between an ion and the surface) were also found on these surfaces. On the (1 0 0) edge, Ca 2+ ions adsorb as inner-sphere and outer-sphere complexes, while on the (0 0 1) surface outer-sphere Ca 2+ ions are the dominant species. Ba 2+ ions were found as inner-sphere and outer-sphere complexes on both surfaces. Calculated ion surface coverages indicate that, for all ions, surface coverages are always higher on the basal surface compared to the edge surface. More importantly, surface coverages for cations on the gibbsite nanoparticle are always higher than those calculated for (1 0 0) and (0 0 1) surfaces. This enhanced ion adsorption behavior for the nanoparticle is due to the significant number of inner-sphere cations found at nanoparticle corners. Outer-sphere cations do not contribute to the enhanced surface coverage. In addition, there is no ion adsorption enhancement observed for the Cl - ion. Our work provides a molecular-scale understanding of the relative significance of ion adsorption onto gibbsite basal versus edge surfaces and demonstrates the corner effect on ion adsorption on nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2019

Evaluation of NASA's High-Resolution Global Composition Simulations: Understanding a Pollution Event in the Chesapeake Bay During the Summer 2017 OWLETS Campaign

Recirculation of pollutants due to a bay breeze effect is a key meteorological mechanism impacting air quality near urban coastal areas, but regional and global chemical transport models have historically struggled to capture this phenomenon. We present a case study of a high ozone (O3) episode observed over the Chesapeake Bay during the NASA Ozone Water-Land Environmental Transition Study (OWLETS) in summer 2017. OWLETS included a complementary suite of ground-based and airborne observations, with which we characterize the meteorological and chemical context of this event and develop a framework to evaluate model performance. Two publicly-available NASA global high-resolution coupled chemistry-meteorology models (CCMMs) are investigated: GEOS-CF and MERRA2-GMI. The GEOS-CF R squared value for comparisons between the NASA Sherpa C-23 aircraft measurements to the GEOS-CF resulted in good agreement (R squared: 0.67) on July 19th and fair agreement (R squared: 0.55) for July 20th. Compared to surface observations, we find the GEOS-CF product with a 25 x 25 km squared grid box, at an hourly (R squared: 0.62 to 0.87) and 15-minute (R squared: 0.64 to 0.87) interval for six regional sites outperforms the hourly nominally 50 x 50 km squared gridded MERRA2-GMI (R squared: 0.53 to 0.76) for four of the six sites, suggesting it is better capable of simulating complex chemical and meteorological features associated with ozone transport within the Chesapeake Bay airshed. When the GEOS-CF product was compared to the TOLNet LiDAR observations at both NASA Langley Research Center (LaRC) and the Chesapeake Bay Bridge Tunnel (CBBT), the median differences at LaRC were -6 to 8% and at CBBT were ± 7% between 400 to 2000 m ASL. This indicates that, for this case study, the GEOS-CF is able to simulate surface level ozone diurnal cycles and vertical ozone profiles at small scales between the surface level and 2000 m ASL. Evaluating global chemical model simulations at sub-regional scales will help air quality scientists understand the complex processes occurring at small spatial and temporal scales within complex surface terrain changes, simulating nighttime chemistry and deposition, and the potential to use global chemical transport simulations in support of regional and sub-regional field campaigns.

NASA Ozone Water-Land Environmental Transition Stu↗

NASA NTRS1977

Calculation of transonic potential flowfields about complex, three-dimensional configurations

Methods for extending iterative, finite-difference calculations of transonic potential flowfields to complex three-dimensional configurations are discussed. One particularly attractive approach is to use relatively simple conformal mappings in combination with shearing transformations to generate computational domains that are nearly-conformally mapped from the physical space in one family of coordinate surfaces, and which map the complex boundaries to grid surfaces. The application of such a method to a general wing-body combination or to a multi-bladed fan is discussed. A transformation to map the wing-fuselage or fan-hub combination to a convenient computational domain is proposed. The transformation is useful in its own right for treating the two-dimensional problems of flow past a profile in a wind tunnel or through a cascade. Some results of preliminary calculations are presented.

Caughey, D. A.↗