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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 631 records · Page 35

Space Activism as an Epiphanic Belief System

Years of interaction with young people in the space industry and in space activists groups led to my observation that many such individuals can cite a quite specific life event that triggered a life-long interest in or commitment to creating a space future. I am particularly intrigued by parallels between such experiences and the phenomenon of epiphanic experiences among committed Christians. I see analogies between the puzzlement among space activists and among Christian groups as to the reasons for so many people being "unbelievers." At a small international meeting on lunar exploration in 2003, I heard two separate lunch speakers cite such personal experiences. At the beginning of a break in that meeting, I grabbed the microphone from the chairman and asked each person to write down on a pad by his chair whether or not he (or she) had experienced a specific event that led to their involvement in space. If the answer was positive, I asked for a brief narrative, for their age at the time, and for their current age. I received 53 submissions, 20% of which simply stated that their involvement in space exploration was happenstance. (Apollo astronaut John Young was among these.) The other 80% of the submissions had specific stories. The ages at the time of the epiphany ranged from 4 to 47; and their current ages ranged from 22 to 78. I will present a high-level characterization of these inputs. Interest in space exploration as a form of belief system is consistent with choosing NASA goals for the purpose of inspiration and with phenomena such as the "Overview Effect". More research might explore what form the transcendent experience takes and whether it might be associated with feelings of universal connection such as the noosphere or "The Force". From a pragmatic point of view, outreach strategies for exploration should focus on giving individuals access to personal, potentially transformational experiences as opposed to astronaut talks at civic clubs.

Mendell, Wendell↗

Few-layer tin sulfide (SnS): Controlled synthesis, thickness dependent vibrational properties, and ferroelectricity

Group IV monochalcogenides, anisotropic van der Waals crystals (and black phosphorus analogues), are attracting increasing interest due to a number of exceptional properties including anisotropic optoelectronics and multiferroicity predicted and in part realized in the ultrathin limit. Due to their enhanced chemical reactivity, both exfoliation and synthesis of monolayer and few-layer crystals pose challenges not found in other 2D/layered materials, such as the transition metal dichalcogenides. In this work, we show that SnS synthesis on SnS 2 van der Waals substrates can address these challenges and consistently produces few-layer flakes, a capability that is explained via analysis of real-time microscopy of the growth process. Raman spectroscopy combined with efficient computations of the Raman-active modes across an extended thickness range enables a comprehensive understanding of the evolution of the vibrational properties of SnS with number of layers. Lateral piezoresponse force microscopy provides unprecedented insight into the stacking-dependent polarization and ferroelectric domain structures in large few-layer SnS flakes. The combined results establish a basis for further fundamental studies and applications of SnS and other group IV monochalcogenides in the few-layer regime.

36 MATERIALS SCIENCE↗

Study of Scattered Light from Known Debris Disks

Using the Spitzer Space Telescope, a group of edge on debris disks, surrounding main-sequence shell stars have been discovered in the infrared. These disks are of high interest because they not only have dust, but an observed amount of circumstellar gas. HD158352 was an ideal target to try and image the disk because it was one of the closest stars in this group. Using the Hubble Space Telescope's Space Telescope Imaging Spectrograph (STIS), we attempted to take a direct image of the light scattered from the known disk in a broad optical bandpass. Studying these particular type of disks in high detail will allow us to learn more about gas-dust interactions. In particular, this will allow us to learn how the circumstellar gas evolves during the planet-forming phase. Even though it was predicted that the disk should have a magnitude of 20.5 at 3", no disk was seen in any of the optical images. This suggests that the parameters used to predict the brightness of the disk are not what we first anticipated and adjustments to the model must be performed. We also present the blue visible light spectrum of the scattered light from the debris disk surrounding Beta Pictoris. We are analyzing archival observations taken by Heap, using Hubble Space Telescope's STIS instrument. A long slit with a bar was used to occult Beta Pictoris as well as the PSF star. This was done because it is necessary to subtract a PSF observed the same way at the target to detect the disk. It appears that we have detected light from the disk but the work was in progress at the time of the abstract deadline.

Rodriguez, Joseph E.↗

SPASE: Current Uses, Tools, and Plans

The Space Physics Archive Search and Extract (SPASE) project is an international collaboration among Heliophysics (solar and space physics) groups concerned with data acquisition and archiving. Within this community there are a variety of old and new data centers, resident archives, "virtual observatories", etc. acquiring, holding, and distributing data. The main product of the SPASE group is an XML-based SPASE Data Model now in operational use to enable searches for and ultimate acquisition of data of interest to a researcher. The SPASE Data Model defines the content of resource descriptions (metadata). The intent is to describe all SCientifically usable Heliophysics data sets using the Data Model. Another product of the SPASE group, in collaboration with NASA's Virtual Observatories, is a set of tools and services which work with SPASE meta data. This includes Registry Services which can retrieve and render metadata using resource identifiers and facilitate the downloading of the data referenced by the meta data. The SPASE Data Model has also been used as a vocabulary in specialized data models. One example is the Heliophysics Event List Manager (HELM) model. The SPASE Data Model is also being expanded to provide the means for more detailed description of data sets with the aim of enabling more automated ingestion and use of the data through detailed format descriptions. The evolution is based on a number of lessons learned and feedback from our community. Some of the lessons learned are unique to Heliophysics, and some are common to the various data diSCiplines. We will discuss the present state of SPASE usage, the role the SPASE Data Model can play in speCialized data models and how we foresee the development direction in the future.

Thieman, J. R.↗

Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: the dual role of deposited experimental data

Macromolecular structures deposited in the PDB can and should be continually reinterpreted and improved on the basis of their accompanying experimental X-ray data, exploiting the steady progress in methods and software that the deposition of such data into the PDB on a massive scale has made possible. Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields. Models of crystal structures in the Protein Data Bank (PDB) are in general of very high quality as deposited. However, methods for obtaining the best model of a macromolecular structure from a given set of experimental X-ray data continue to progress at a rapid pace, making it possible to improve most PDB entries after their deposition by re-analyzing the original deposited data with more recent software. This possibility represents a very significant departure from the situation that prevailed when the PDB was created, when it was envisioned as a cumulative repository of static contents. A radical paradigm shift for the PDB is therefore proposed, away from the static archive model towards a much more dynamic body of continuously improving results in symbiosis with continuously improving methods and software. These simultaneous improvements in methods and final results are made possible by the current deposition of processed crystallographic data (structure-factor amplitudes) and will be supported further by the deposition of raw data (diffraction images). It is argued that it is both desirable and feasible to carry out small-scale and large-scale efforts to make this paradigm shift a reality. Small-scale efforts would focus on optimizing structures that are of interest to specific investigators. Large-scale efforts would undertake a systematic re-optimization of all of the structures in the PDB, or alternatively the redetermination of groups of structures that are either related to or focused on specific questions. All of the resulting structures should be made generally available, along with the precursor entries, with various views of the structures being made available depending on the types of questions that users are interested in answering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Rise of Phosphaethynolate Chemistry in Early Transition Metals, Actinides, and Rare-Earth Complexes

In the last seven years, chemistry of the phosphaethynolate reagent, Na(OCP)(1,4-dioxane) 2.5 , has seen a surge in organic and inorganic chemistry—A renaissance to cyanate chemistry in a new guise. While there have been many reports of main group reactivity with [OCP] – , largely from group 14, in more recent times the use of electropositive metals has garnered significant interest given their ability to disguise in various oxidation states. Herein, we report and discuss advances in such studies of [OCP] – with early transition metal and f-block metal scaffolds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exploring the Tl 2H 2 potential energy surface: A comparative analysis with group 13 systems and experiment

Abstract Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to characterize some of the simplest thallium compounds. Stationary points along the singlet and triplet TlH potential energy surface have been characterized. Stationary point geometries were optimized with the CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies were computed at the same level of theory while anharmonic vibrational frequencies were computed at the CCSD(T)/aug‐cc‐pwCVTZ‐PP level of theory. Final energetics were obtained with the CCSDT(Q) method. Basis sets up to augmented quintuple‐zeta cardinality (aug‐cc‐pwCV5Z‐PP) were employed to obtain energetics in order to extrapolate to the complete basis set limits using the focal point approach. Zero‐point vibrational energy corrections were appended to the extrapolated energies in order to determine relative energies at 0 K. It was found that the planar dibridged isomer lies lowest in energy while the linear structure lies highest in energy. The results were compared to other group 13 MH (M = B, Al, Ga, In, and Tl) theoretical studies and some interesting variations are found. With respect to experiment, incompatibilities exist.

Chemistry↗

Synchrotron X‐Ray‐Driven Nitrogen Reduction on an AgCu Thin Film

Abstract Nitrogen (N 2 ) is an essential element for life, but kinetically stable N 2 in the atmosphere needs to be reduced to biologically available forms as a nutrient for organisms. Abiotic nitrogen fixation is critical to the origin of life on the early Earth, which is due to lightning or mineral‐based reduction. Here, synchrotron X‐ray‐induced silver nitrate formation on a silver copper (AgCu) thin‐film is reported. Time‐resolved X‐ray diffraction measurements show that under intense X‐ray exposure, initially formed silver oxides (AgOx) are quickly converted to silver nitrate (AgNO 3 ). Interestingly, AgNO 3 is first formed in its high‐temperature phase with a space group of R3cH , which gradually transforms to the room temperature phase with a space group of Pbca under continuous X‐ray irradiation. The result not only provides a new clue about the abiotic nitrogen reduction prior to life but also demonstrates a novel strategy of materials synthesis using synchrotron X‐rays.

Hui, Jian↗

Crystal structure of cbbF from Zymomonas mobilis and its functional implication

Highlights: • The crystal structure of one cbbF from Zymomonas mobilis was revealed. • Scores of residues form two secondary structures with a non-polar protruded residue. • It exists as a dimeric form in solution. - Abstract: A phosphate group at the C1-atom of inositol-monophosphate (IMP) and fructose-1,6-bisphosphate (FBP) is hydrolyzed by a phosphatase IMPase and FBPase in a metal-dependent way, respectively. The two enzymes are almost indiscernible from each other because of their highly similar sequences and structures. Metal ions are bound to residues on the β1- and β2-strands and one mobile loop. However, FBP has another phosphate and FBPases exist as a higher oligomeric state, which may discriminate FBPases from IMPases. There are three genes annotated as FBPases in Zymomonas mobilis, termed also cbbF (ZmcbbF). The revealed crystal structure of one ZmcbbF shows a globular structure formed by five stacked layers. Twenty-five residues in the middle of the sequence form an α-helix and a β-strand, which occupy one side of the catalytic site. A non-polar Leu residue among them is protruded to the active site, pointing out unfavorable access of a bulky charged group to this side. In vitro assays have shown its dimeric form in solution. Interestingly, two β-strands of β1 and β2 are disordered in the ZmcbbF structure. These data indicate that ZmcbbF might structurally belong to IMPase, and imply that its active site would be reorganized in a yet unreported way.

60 APPLIED LIFE SCIENCES↗

Molecular Junctions: Control of the Energy Gap Achieved by a Pinning Effect

Single-molecule junctions are the constitutive components of molecular electronics circuits. For any potential application, the energy gap in the junction, i.e., the accumulated energy difference between the electrode Fermi level and the two frontier energy levels of the molecule, is a key property. In this study, using the nonequilibrium Green’s function coupled to the density functional theory framework (NEGF-DFT) method, we show that the gap of the molecule inserted between electrodes can differ largely from the gap of the same molecule, at the isolated level. It can be widely compressed by tuning the alignment mechanism at each metal/molecule interface. In the context of molecular rectification, we show that this mechanism relates to the pinning effect. We discuss the different parameters affecting the compression of the gap and its efficiency. Interestingly, we find that the structure both of the molecule and of the anchoring group plays an important role. Finally, we investigate the evolution of these features out-of-equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Detecting DNA Methylation Using Surface-Enhanced Raman Spectroscopy

Among all of the epigenetic events that are responsible for various diseases such as cancer, lupus, and several birth defects, DNA methylation is one of the crucial ones. It occurs because of the alkylation of various bases. These modifications of genes carried through altered creations of proteins ultimately lead to various diseases. For example, a vital cause behind canine lymphoma is found to be DNA methylation in the guanine base. In this work, we analyzed the methylated and nonmethylated guanine structure with the assistance of surface-enhanced Raman spectroscopy and density functional theory (DFT). Because of their vulnerability for causing DNA methylation, the N7 and O6 positions of the guanine structure were the positions of interest with the addition of various adducts such as methyl, hydroxyethyl, and deuterated methyl groups. To distinguish the methylated samples from the nonmethylated ones, principal component analysis was performed, and the same analysis was used to distinguish their methylated positions and added adducts. The experimental results were then explained by structure optimization and frequency calculation of the molecules based on DFT calculations. To understand the charge distribution and detect the possible locations of alkylation of DNA bases, electrostatic potential, highest occupied molecular orbital, and lowest unoccupied molecular orbital for each of the molecules were analyzed, and the reactivity was discussed in the light of electronic structure calculations. The results presented in this study demonstrate a potential label-free technique to examine epigenetic modification of DNA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Controlling Bond Scission Pathways of Isopropanol on Fe- and Pt-Modified Mo 2 N Model Surfaces and Powder Catalysts

Biomass valorization can be used to produce value-added chemicals and fuels from renewable biomass resources by upgrading them via selective bond scission while retaining certain functional groups. Specifically, upgrading biomass through the dehydrogenation of alcohols to carbonyl compounds has gained interest as a method of utilizing biomass-derived alcohols while additionally producing H 2 . In this work, isopropanol was used as a probe molecule to control bond scission selectivity over Fe- and Pt-modified molybdenum nitride (Mo 2 N) model surfaces and powder catalysts. Trends in the selectivity toward dehydration and dehydrogenation were dependent on both the type and coverage of the metal overlayer on model surfaces. These results were then extended to the corresponding powder catalysts to demonstrate how model surface studies can inform the design of supported catalysts. Density functional theory calculations provided insights into controlling the dehydration and dehydrogenation pathways. In conclusion, this work shows that a fundamental understanding of the reactivity and intermediates on Mo 2 N-based model surfaces can be applied to understand the catalytic performance of metal-modified Mo 2 N powder catalysts, and also demonstrates that Mo 2 N-based catalysts are potentially promising materials for upgrading biomass-derived oxygenates.

09 BIOMASS FUELS↗

The role of large-amplitude motions in the spectroscopy and dynamics of H{sub 5}{sup +}

Protonated hydrogen dimer, H{sub 5}{sup +}, is the intermediate in the astrochemically important proton transfer reaction between H{sub 3}{sup +} and H{sub 2}. To understand the mechanism for this process, we focus on how large amplitude motions in H{sub 5}{sup +} result in scrambling of the five hydrogen atoms in the collision complex. To this end, the one-dimensional zero-point corrected potential surfaces were mapped out as functions of reaction coordinates for the H{sub 3}{sup +} + H{sub 2} collision using minimized energy path diffusion Monte Carlo [C. E. Hinkle and A. B. McCoy, J. Phys. Chem. Lett. 1, 562 (2010)]. In this study, the previously developed approach was extended to allow for the investigation of selected excited states that are expected to be involved in the proton scrambling dynamics. Specifically, excited states in the shared proton motion between the two H{sub 2} groups, and in the outer H{sub 2} bending motions were investigated. Of particular interest is the minimum distance between H{sub 3}{sup +} and H{sub 2} at which all five hydrogen atoms become free to exchange. In addition, this diffusion Monte Carlo-based approach was used to determine the zero-point energy E{sub 0}, the dissociation energy D{sub 0}, and excitation energies associated with the vibrational motions that were investigated. The evolution of the wave functions was also studied, with a focus on how the intramolecular vibrations in H{sub 5}{sup +} evolve into motions of H{sub 3}{sup +} or H{sub 2}. In the case of the proton scrambling, we find that the relevant transition states become fully accessible at separations between H{sub 3}{sup +} and H{sub 2} of approximately 2.15 Å, a distance that is accessed by the excited states of H{sub 5}{sup +} with two or more quanta in the shared proton stretch. The implications of this finding on the vibrational spectroscopy of H{sub 5}{sup +} are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dichotomy of the photo-induced 2-dimensional electron gas on SrTiO 3 surface terminations

Significance Titanates are a group of oxide materials which are heavily studied due to their wide array of interesting physical properties. Here, we study the origin of one particular property, the 2-dimensional electron gas (2DEG), by growing SrTiO 3 and other titanate films with different surface terminations, using atomic layer-by-layer growth and probing their electronic structures. Surprisingly, we only observe the 2DEG on the A-site termination and not on the B-site termination. We use this dichotomy to help understand the origin of the 2DEG and suggest how this same methodology could be applied to other oxide systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Photonic Doppler Velocimetry Probe Designed with Stereo Imaging

The velocity distribution of an imploding curved surface is measured with a miniature fiber-optic probe. The probe uses fiber matrix arrays that are focused onto different regions of this curved surface. A pyramid reflector deflects the interrogation onto specific regions of this curved surface. The fiber arrays record velocity along several hundred lines of sight with sub-nanosecond resolution. Reflected light from each spot on the moving surface is Doppler shifted with a small portion of this light propagating backwards through the launching fiber. The reflected light is mixed with a reference laser in a technique called Photonic Doppler velocimetry, providing continuous time records. Within the probe, seven groups of miniature optical relay lenses are grouped into a close-packed array, allowing the interrogation of seven regions of interest. A six-faceted pyramid reflector with a conical hole drilled into its center is used to direct the light beams onto different regions. To minimize back reflections, the fiber matrix arrays are index matched onto the first relay lens made of fused silica. The optical lens design minimizes the laser beam diameters and also provides excellent imaging capabilities. Therefore, two of the fiber matrix arrays are replaced by coherent bundles for stereo imaging recorded by a high-speed framing camera. This requires additional cutouts of the pyramid reflector to allow imaging overlap. Six additional 1.5 mm diameter incoherent bundles are attached to the edges of the pyramid reflector and are used for illumination. Precision metrology on the direction cosines of the trajectories is measured to satisfy environmental requirements for vibration and temperature.

photonic doppler velocimetry, PDV, pyramid reflect↗

Bacteriochlorin syntheses - Status, problems, and exploration

Bacteriochlorins – Nature’s near-infrared (NIR) chromophores – are distinguished by an intense ([Formula: see text] ∼;10 5 M[Formula: see text]cm[Formula: see text] long-wavelength absorption band in the ∼;700–1000 nm. The development of routes to prepare synthetic, tailorable bacteriochlorins holds promise for multiple disciplines where NIR-light-promoted photoactivity is of interest. A de novo route to bacteriochlorins equipped with a stabilizing gem-dimethyl group in each pyrroline ring was discovered in 2003. Continued development in this arena over 20 years has led to additional routes as well as methods to install substituents at selected positions about the perimeter of the macrocycle. The present paper reports studies that highlight substantial limitations of existing synthetic routes, including stymied access to multi-bacteriochlorin arrays and the inability to install (in a rational way) distinct groups at opposite sides of the macrocycle. The origins of the limitations are traced to particular stages of the chemistry ranging from derivatizing pyrroles, creating pyrrolines, constructing and elaborating dihydrodipyrrins, coupling dihydrodipyrrins, and forming macrocycles. Through exploration of a dozen aspects of bacteriochlorin syntheses, 60 new compounds (and nine known compounds via improved syntheses) have been prepared and characterized; the data include 20 single-crystal X-ray diffraction analyses. The research taken together points to areas of focus to fulfill the promise of this fascinating class of compounds.

Chemistry↗

NARSTO.ORG: Historical NARSTO Program Assessments and Website Contents, 1995-2010

This package contains the Historical NARSTO Program Assessments and Website Content. NARSTO was a public/private partnership dedicated to improving management of air quality in North America. It was established on February 13, 1995 when representatives of Canada, the United States, and Mexico signed the NARSTO Charter in a ceremony at the White House. (Originally North American Research Strategy for Tropospheric Ozone.) The NARSTO organization, having met the goals of its 1995 charter, was disbanded as of December 31, 2010. Since its founding, NARSTO has completed four major scientific Assessments of critical air quality management issues. NARSTO maintained the Quality Systems Science Center and the NARSTO Data Archive for storing data from NARSTO Affiliated Research Activities and making these data available to the scientific community. NARSTO also facilitated activities, such as the Reactivity Research Working Group, which provide critical reviews of the state of the science in areas of interest to air quality policy makers. NARSTO worked to improve collaboration between the air-quality and health-sciences research communities, to advance understanding of the scientific issues involved in effecting a multi-pollutant/multi-media approach to air quality management, and to increase understanding of the linkages between air quality and climate change.The NARSTO assessments and narsto.org website content are available at this data archive and may be downloaded in one .zip file. Data from NARSTO sponsored field campaigns will remain available through the Permanent Data Archive maintained by the NASA Langley Research Center Atmospheric Science Data Center (https://asdc.larc.nasa.gov/project/NARSTO).

54 ENVIRONMENTAL SCIENCES↗

Supplementary Data for "Evaluation of the Economic Implications of Varied Pressure Drawdown Strategies Generated Using a Real-time, Rapid Predictive, Multi-fidelity Model for Unconventional Oil and Gas Wells" by Bello, K., Vikara, D., Sheriff, A., Viswanathan, H., Carr, T., Sweeney, M., O'Malley, D., Marquis, M., Vactor, R.T., and Cunha, L.

The Bello et al. study evaluates the impact of contrasting pressure drawdown on gas productivity and the resulting economics of a well in the Marcellus Shale of the Appalachian Basin. This research applies a techno-economic analysis approach to help identify potential ways pressure management strategies can be used to improve cumulative recovery of hydraulically fractured horizontal wells while maintaining project profitability. Gas production forecast outlook scenarios of the Marcellus Shale Energy and Environment Laboratory Laboratory's MIP-3H well were generated under varying pressure drawdowns using two approaches: 1) a novel physics-informed machine learning (PIML) workflow and 2) via traditional reservoir simulation in Computer Modeling Group’s (CMG) GEM Compositional & Unconventional Simulator. Cash flow and other economic metrics of interest were compiled on the production outlook using the U.S. Department of Energy's (DOE) National Energy Technology Laboratory (NETL) Unconventional Shale Well Economic Model (UShWEM).The sheets within this Microsoft ExcelTM workbook provide the economic metric outputs for the baseline condition and the one-at-a-time (OAT) sensitivity analysis of UShWEM's input parameters for each of the production scenarios evaluated.

Fracture Network Model↗