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DOE OSTI2021

Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation

Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential.

36 MATERIALS SCIENCE↗
DOE OSTI2024

MSD CoP Webinar: Advancing MSD Research with Artificial Intelligence

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Abstract: Recent advances in Artificial Intelligence (AI) are quickly changing the landscape of tools available to conceptualize, execute, and disseminate research. We posit that research efforts in Multi-Sector Dynamics can benefit from these advances; the new AI in MSD Working Group thus aims to identify and quantify opportunities and risks associated with their implementation. In this webinar, we will first introduce the new AI Working Group, which was initially conceived during the first MSD workshop in October 2023. Next, our panelists will explore how generative AI, explainable AI, and machine learning can help us improve modeling efforts in multiple domains, including climate science, hydrology, and energy systems. Finally, we will discuss the aims of the working group, gather inputs from the community, and suggest directions for the next steps. Presenters : Andrea Castelletti (Politecnico di Milano; Invited Speaker), Chaopeng Shen (Pennsylvania State University; Invited Speaker), Nicole Jackson (Sandia National Laboratory; Invited Speaker), Stefano Galelli (Cornell University; Co-Chair), David Gold (Utrecht University; Co-Chair), Jillian Sturtevant (Baylor University; Communications Officer) Moderator: Pat M. Reed (MSD CoP Facilitation Team) This webinar was held on: June 14th, 2024 from 12-1:30 PM EST

Artificial Intelligence↗
NASA NTRS1987

Compositional information for the Moon: Some characteristics of current near-IR spectra (telescopic and laboratory)

For the last decade telescopic near infrared spectra have been obtained for small lunar areas. Such spectra, with the ground truth foundation from lunar samples, have been used extensively to address a multitude of problems in lunar science. Much of the near infrared spectral reflectance data from both laboratory and telescopic measurements have recently been compiled in comparable formats and an initial comparative assessment of the available data using selected spectral parameters has been made. The objective is to develop a framework for the systematics of lunar near-IR spectra in order to better interpret spectra of unknown materials in terms of useful compositional information. Each spectrum was first classified according to its general character then a variety of parameters sensitive to mineralogy and alteration products were measured for each spectrum: band width, band strength, absorption band center near 1 micron, band symmetry, continuum slope, etc. The telescopic and laboratory data sets are briefly described. The comparative analysis shows that a few well known lunar spectral properties are evident in both sets, such as the systematic variation in pyroxene composition between the highlands and the mare. However, an additional gabbroic component can be detected in many highland craters.

Pieters, Carle M.↗
NASA NTRS1987

USSR Space Life Sciences Digest, issue 13

This is the thirteenth issue of NASA's USSR Space Life Sciences Digest. It contains abstracts of 39 papers recently published in Russian-language periodicals and bound collections, two papers delivered at an international life sciences symposium, and three new Soviet monographs. Selected abstracts are illustrated with figures and tables from the original. Also included is a review of a recent Soviet-French symposium on Space Cytology. Current Soviet Life Sciences titles available in English are cited. The materials included in this issue have been identified as relevant to 31 areas of aerospace medicine and space biology. These areas are: adaptation, biological rhythms, body fluids, botany, cardiovascular and respiratory systems, cosmonaut training, cytology, developmental biology, endocrinology, enzymology, equipment and instrumentation, gastrointestinal systems, genetics, habitability and environment effects, hematology, human performance, immunology, life support systems, mathematical modeling, metabolism, microbiology, musculoskeletal system, neurophysiology, nutrition, operational medicine, perception, personnel selection, psychology, radiobiology, space biology, and space medicine.

Hooke, Lydia Razran↗
NASA NTRS1986

Polymer precursors for ceramic composites

The fiber composite approach to reinforced ceramics provides the possibility of achieving ceramics with high fracture toughness relative to monolithics. Fabrication of ceramic composites, however, demands low processing temperatures to avoid fiber degradation. Formation of complex shapes further requires small diameter fibers as well as techniques for infiltrating the matrix between fibers. Polymers offer low temperature processability, control of rheology not available with ceramic powders, and should serve as precursors to matrix fibers. In recent years, a number of polysilanes and polysilezanes were investigated as potential presursors. A review of candidate polymers is presented, including recent studies of silsesquioxanes.

Hurwitz, Frances I.↗
NASA NTRS1990

Factors affecting plant growth in membrane nutrient delivery

The development of the tubular membrane plant growth unit for the delivery of water and nutrients to roots in microgravity has recently focused on measuring the effects of changes in physical variables controlling solution availability to the plants. Significant effects of membrane pore size and the negative pressure used to contain the solution were demonstrated. Generally, wheat grew better in units with a larger pore size but equal negative pressure and in units with the same pore size but less negative pressure. Lettuce also exhibited better plant growth at less negative pressure.

Dreschel, T. W.↗
NASA NTRS1992

Absolute absorption cross sections of ozone at 300 K, 228 K and 195 K in the wavelength region 185-240 nm

An account is given of progress of work on absorption cross section measurements of ozone at 300 K, 228 K and 195 K in the wavelength region 185-240 nm. In this wavelength region, the penetration of solar radiation into the Earth's atmosphere is controlled by O2 and O3. The transmitted radiation is available to dissociate trace species such as halocarbons and nitrous oxide. We have recently measured absolute absorption cross sections of O3 in the wavelength region 240-350 nm (Freeman et al., 1985; Yoshino et al., 1988). We apply these proven techniques to the determination of the absorption cross section of O3 at 300 K, 228 K and 195 K throughout the wavelength region 185-240 nm. A paper titled 'Absolute Absorption Cross Section Measurements of Ozone in the Wavelength Region 185-254 nm and the Temperature Dependence' has been submitted for publication in the Journal of Geophysical Research.

Yoshino, K.↗
NASA NTRS1993

Deep, wide-field, multi-band imaging of z approximately equal to 0.4 clusters and their environs

The existence of an excess population of blue galaxies in the cores of distant, rich clusters of galaxies, commonly referred to as the 'Butcher-Oemler' effect is now well established. Spectroscopy of clusters at z = 0.2-0.4 has confirmed that the luminous blue populations comprise as much as 20 percent of these clusters. This fraction is much higher that the 2 percent blue fraction found for nearby rich clusters, such as Coma, indicating that rapid galaxy evolution has occurred on a relatively short time scale. Spectroscopy has also shown that the 'blue' galaxies can basically be divided into three classes: 'starburst' galaxies with large (O II) equivalent widths, 'post-starburst' E+A galaxies (i.e. galaxies with strong Balmer lines shortward of 4000A but elliptical-like colors, and normal spiral/irregulars. Unfortunately, it is difficult to obtain enough spectra of individual galaxies in these intermediate redshift clusters to say anything statistically meaningful. Thus, limited information is available about the relative numbers of these three classes of 'blue' galaxies and the associated E/SO population in these intermediate redshift clusters. More statistically meaningful results can be derived from deep imaging of these clusters. However, the best published data to date (e.g. MacLaren et al. 1988; Dressler & Gunn 1992) are limited to the cluster cores and do not sample the galaxy luminosity functions very deeply at the bluest wavelengths. Furthermore, only limited spectro-energy distribution data is available below 4000A in the observed cluster rest frame providing limited sensitivity to 'recent' star formation activity. To improve this situation, we are currently obtaining deep, wide-field UBRI images of all known rich clusters at z approx. equals 0.4. Our main objective is to obtain the necessary color information to distinguish between the E+SO, 'E+A', and spiral/irregular galaxy populations throughout the cluster/supercluster complex. At this redshift, UBRI correspond to rest-frame 2500A/UVR bandpasses. The rest-frame UVR system provides a powerful 'blue' galaxy discriminate given the expected color distribution. Moreover, since 'hot' stars peak near 2500A, that bandpass is a powerful probe of recent star formation activity in all classes of galaxies. In particular, it is sensitive to ellipticals with 'UV excess' populations (MacLaren et al. 1988).

Silva, David R.↗
NASA NTRS1993

Dimensional analysis of acoustically propagated signals

Traditionally, long term measurements of atmospherically propagated sound signals have consisted of time series of multiminute averages. Only recently have continuous measurements with temporal resolution corresponding to turbulent time scales been available. With modern digital data acquisition systems we now have the capability to simultaneously record both acoustical and meteorological parameters with sufficient temporal resolution to allow us to examine in detail relationships between fluctuating sound and the meteorological variables, particularly wind and temperature, which locally determine the acoustic refractive index. The atmospheric acoustic propagation medium can be treated as a nonlinear dynamical system, a kind of signal processor whose innards depend on thermodynamic and turbulent processes in the atmosphere. The atmosphere is an inherently nonlinear dynamical system. In fact one simple model of atmospheric convection, the Lorenz system, may well be the most widely studied of all dynamical systems. In this paper we report some results of our having applied methods used to characterize nonlinear dynamical systems to study the characteristics of acoustical signals propagated through the atmosphere. For example, we investigate whether or not it is possible to parameterize signal fluctuations in terms of fractal dimensions. For time series one such parameter is the limit capacity dimension. Nicolis and Nicolis were among the first to use the kind of methods we have to study the properties of low dimension global attractors.

Hansen, Scott D.↗
NASA NTRS1996

In search of cybernautics

This is a talk about the future of aviation in the information age. Ages come and go. Certainly the atomic age came and went, but the information age looks different. This talk reviews some recent experiments on navigation and control with the Global Positioning System. Vertical position accuracies within 1 foot have been demonstrated in the most recent experiments, and research emphases have shifted to issues of integrity, continuity, and availability. Inertial navigation systems (INS) contribute much to the reliability of GPS-based autoland systems. The GPS data stream can cease, and INS can still complete a precision landing from an altitude of 200 feet. The future of aviation looks like automatic airplanes communicating among each other to schedule ground assets and to avoid collisions and wake hazards. The business of the FAA will be to assure integrity of global navigation systems, to develop and maintain the software rules of the air, and to provide expert pilots to handle emergencies from the ground via radio control. The future of aviation is democratic and lends itself to personal airplanes. Some data analyses reveal that personal airplanes are just as efficient as large turbofan transports and just as fast over distances up to 1,000 miles, thanks to the decelerative influence of the hub and spoke system. Maybe by the year 2020, the airplane will rank with the automobile and computer as an agent of personal freedom.

Crow, Steven↗
NASA NTRS2002

Quasi-One-Dimensional Modeling of Pulse Detonation Rocket Engines

Pulsed detonation rocket engines (PDREs) have generated considerable research interest in recent years as a chemical propulsion system potentially offering improved performance and reduced complexity compared to conventional rocket engines. The detonative mode of combustion employed by these devices offers a thermodynamic advantage over the constant-pressure deflagrative combustion mode used in conventional rocket engines and gas turbines. However, while this theoretical advantage has spurred a great deal of interest in building PDRE devices, the unsteady blowdown process intrinsic to the PDRE has made realistic estimates of the actual propulsive performance problematic. The recent review article by Kailasanath highlights some of the difficulties in comparing the available experimental measurements with numerical models. In a previous paper by the author, parametric studies of the performance of a single, straight-tube PDRE were reported. A 1-D, unsteady method of characteristics code, employing a constant-gamma assumption behind the detonation front, was developed for that study. Models of this type are computationally inexpensive, and are particularly useful for parametric performance comparisons. For example, a plot showing the specific impulse of various PDRE and steady-state rocket engine (SSRE) configurations as a function of blowdown pressure ratio. The performance curves clearly indicate that a straight-tube PDRE is superior in specific impulse to a SSRE with a sonic nozzle over the entire range of pressure ratios. Note, however, that a straight-tube PDRE in general does not compare favorably to a SSRE fitted with an optimized de Laval supersonic nozzle, particularly at the high pressure ratios typical for boost or in-space rocket applications. However, the calculations also show that if a dynamically optimized, supersonic de Laval nozzle could be could be fitted to a PDRE, then the specific impulse of the device would exceed that of a comparable SSRE. While such a nozzle is a considerable idealization, it is clear that nozzle design and optimization will play a critical role in whether the performance potential of PDREs can be effectively realized in practice. In order to study PDRE nozzle issues with greater accuracy, a quasi-one-dimensional, finite-rate chemistry CFD code has been developed by the author. Comparisons of the code with both the previous MOC model and experimental data from Stanford University are reported. The effect of constant-gamma and finite-rate chemistry assumptions on the flowfield and performance is examined. Parametric studies of the effect of nozzle throat size and expansion ratio, at various blowdown pressure ratios, are reported.

Morris, Christopher I.↗
NASA NTRS2003

Phase Sensitive X-Ray Diffraction Imaging Study of Protein Crystals

The study of defects and growth of protein crystals is of importance in providing a fundamental understanding of this important category of systems and the rationale for crystallization of better ordered crystals for structural determination and drug design. Yet, as a result of the extremely weak scattering power of x-rays in protein and other biological macromolecular crystals, the extinction lengths for those crystals are extremely large and, roughly speaking, of the order of millimeters on average compared to the scale of micrometers for most small molecular crystals. This has significant implication for x-ray diffraction and imaging study of protein crystals, and presents an interesting challenge to currently available x-ray analytical techniques. We proposed that coherence-based phase sensitive x-ray diffraction imaging could provide a way to augment defect contrast in x-ray diffraction images of weakly diffracting biological macromolecular crystals. I shall examine the principles and ideas behind this approach and compare it to other available x-ray topography and diffraction methods. I shall then present some recent experimental results in two model protein systems-cubic apofemtin and tetragonal lysozyme crystals to demonstrate the capability of the coherence-based imaging method in mapping point defects, dislocations, and the degree of perfection of biological macromolecular crystals with extreme sensitivity. While further work is under way, it is intended to show that the observed new features have yielded important information on protein crystal perfection and nucleation and growth mechanism otherwise unobtainable.

Hu, Z. W.↗
NASA NTRS1997

The 2140 cm-1 (4.673 microns) solid CO band: the case for interstellar O2 and N2 and the photochemistry of nonpolar interstellar ice analogs

The infrared spectra of CO frozen in nonpolar ices containing N2, CO2, O2, and H2O and the UV photochemistry of these interstellar/precometary ice analogs are reported. The spectra are used to test the hypothesis that the narrow 2140 cm-1 (4.673 microns) interstellar absorption feature attributed to solid CO might be produced by CO frozen in ices containing nonpolar species such as N2 and O2. It is shown that mixed molecular ices containing CO, N2, O2, and CO2 provide a good match to the interstellar band at all temperatures between 12 and 30 K both before and after photolysis. The optical constants (real and imaginary parts of the index of refraction) in the region of the solid CO feature are reported for several of these ices. The N2 and O2 absorptions at 2328 cm-1 (4.296 microns) and 1549 cm-1 (6.456 microns), respectively, are also shown. The best matches between the narrow interstellar band and the feature in the laboratory spectra of nonpolar ices are for samples which contain comparable amounts of N2, O2, CO2, and CO. Co-adding the CO band from an N2:O2:CO2:CO = 1:5:1/2:1 ice with that of an H2O:CO = 20:1 ice provides an excellent fit across the entire interstellar CO feature. The four-component, nonpolar ice accounts for the narrow 2140 cm-1 portion of the feature which is associated with quiescent regions of dense molecular clouds. Using this mixture, and applying the most recent cosmic abundance values, we derive that between 15% and 70% of the available interstellar N is in the form of frozen N2 along several lines of sight toward background stars. This is reduced to a range of 1%-30% for embedded objects with lines of sight more dominated by warmer grains. The cosmic abundance of O tied up in frozen O2 lies in the 10%-45% range toward background sources, and it is between 1% and 20% toward embedded objects. The amount of oxygen tied up in CO and CO2 frozen in nonpolar ices can be as much as 2%-10% toward background sources and on the order of 0.2%-5% for embedded objects. Similarly 3%-13% of the carbon is tied up in CO and CO2 frozen in nonpolar ices toward field stars, and 0.2%-6% toward embedded objects. These numbers imply that most of the N is in N2, and a significant fraction of the available O is in O2 in the most quiescent regions of dense clouds. Ultraviolet photolysis of these ices produces a variety of photoproducts including CO2, N2O, O3, CO3, HCO, H2CO, and possibly NO and NO2. XCN is not produced in these experiments, placing important constraints on the origin of the enigmatic interstellar XCN feature. N2O and CO3 have not been previously considered as interstellar ice components.

NASA Discipline Exobiology↗
NASA NTRS2009

ISS Expeditions 16 & 17: Chemical Analysis Results for Potable Water

During the twelve month span of Expeditions 16 and 17 beginning October of 2007, the chemical quality of the potable water onboard the International Space Station (ISS) was verified safe for crew consumption through the return and chemical analysis of water samples by the Water and Food Analytical Laboratory (WAFAL) at Johnson Space Center (JSC). Reclaimed cabin humidity condensate and Russian ground-supplied water were the principle sources of potable water and for the first time, European groundsupplied water was also available. Although water was transferred from Shuttle to ISS during Expeditions 16 and 17, no Shuttle potable water was consumed during this timeframe. A total of 12 potable water samples were collected using U.S. hardware during Expeditions 16 and 17 and returned on Shuttle flights 1E (STS122), 1JA (STS123), and 1J (STS124). The average sample volume was sufficient for complete chemical characterization to be performed. The results of JSC chemical analyses of these potable water samples are presented in this paper. The WAFAL also received potable water samples for analysis from the Russian side collected inflight with Russian hardware, as well as preflight samples of Rodnik potable water delivered to ISS on Russian Progress vehicles 28 to 30. Analytical results for these additional potable water samples are also reported and discussed herein. Although the potable water supplies available during Expeditions 16 and 17 were judged safe for crew consumption, a recent trending of elevated silver levels in the SVOZV water is a concern for longterm consumption and efforts are being made to lower these levels.

Straub, John E., II↗
NASA NTRS2010

RAEGE: An Atlantic Network of Geodynamical Fundamental Stations

Project RAEGE (Red Atlantica de Estaciones Geodinamicas y Espaciales) intends to set up a Spanish-Portuguese network of four Geodetic Fundamental Stations in Yebes (1), Canary Islands (1), and A cores Islands (2), as part of the developments needed for the IVS VLBI2010 scenario. It is envisaged that each Geodetic Fundamental Station will be equipped with one radio telescope of VLBI2010 specifications (at least 12-m diameter, fast slewing speed, but also able to operate up to 40 GHz), one gravimeter, one permanent GNSS station, and, at least at the Yebes site, one SLR facility. The National Geographical Institute of Spain (IGN) has experience in VLBI, having been a member of the European VLBI Network since 1993 and being one of the founding institutions of the Joint Institute for VLBI in Europe (JIVE), and it has been participating in geodetic VLBI campaigns with the 14-m radio telescope in Yebes since 1995. A new 40-m radio telescope has been built and was recently put into operation. It regularly participates in IVS sessions. There is infrastructure available for the new stations at Yebes and the Canary Islands. An agreement between IGN, the Portuguese Geographical Institute (IGP), and the Regional Government of the A cores ensures that the RAEGE project can become a reality by 2013.

Gonzalez, Jesus Gomez↗
NASA NTRS2001

Simplified Analysis of Pulse Detonation Rocket Engine B1owdown Gasdynamics and Performance

Pulsed detonation rocket engines (PDREs) have generated considerable research interest in recent years as a chemical propulsion system potentially offering improved performance and reduced complexity compared to conventional rocket engines. The detonative mode of combustion employed by these devices offers a thermodynamic advantage over the constant-pressure deflagrative combustion mode used in conventional rocket engines and gas turbines. However, while this theoretical advantage has spurred a great deal of interest in building PDRE devices, the unsteady blowdown process intrinsic to the PDRE has made realistic estimates of the actual propulsive performance problematic. The recent review article by Kailasanath highlights some of the difficulties in comparing the available experimental measurements with numerical models. The goal of this paper is to improve understanding of PDRE blowdown gasdynamics and performance issues through use of a simplified model that captures the essential features of the unsteady blowdown process, and yet remains computationally inexpensive. The PDRE system studied here is highly idealized, consisting of a constant-area detonation tube with one end closed and the other end open to the environment. The tube is prefilled with a gaseous propellant mixture with no initial velocity or outflow to the environment. The detonation is initiated instantaneously at the closed end of the device. Chapman-Jouguet (C-J) post-detonation gas conditions are calculated using the CET89 version of the NASA thermochemical code. The I-D, unsteady method of characteristics is used to calculate the flowfield following the detonation front. See the compressible flow texts by Thompson and Zucrow and Hoffman for details of this method. Parametric studies of the effect of mixture stoichiometry, fill temperature, and blowdown pressure ratio on performance are reported. A comparison of the performance of an idealized straight-tube PDRE with a conventional steady-state rocket engine is provided. The effect of constant-gamma and equilibrium chemistry assumptions is also examined. Additionally, in order to form an assessment of the accuracy of the model, the flowfield time history is compared to experimental data from Stanford University.

Morris, Christopher I.↗
NASA NTRS2013

The Global Land-Ocean Temperature Index in Relation to Sunspot Number, the Atlantic Multidecadal Oscillation Index, the Mauna Loa Atmospheric Concentration of CO2, and Anthropogenic Carbon Emissions

Global warming/climate change has been a subject of scientific interest since the early 19th century. In particular, increases in the atmospheric concentration of carbon dioxide (CO2) have long been thought to account for Earth's increased warming, although the lack of a dependable set of observational data was apparent as late as the mid 1950s. However, beginning in the late 1950s, being associated with the International Geophysical Year, the opportunity arose to begin accurate continuous monitoring of the Earth's atmospheric concentration of CO2. Consequently, it is now well established that the atmospheric concentration of CO2, while varying seasonally within any particular year, has steadily increased over time. Associated with this rising trend in the atmospheric concentration of CO2 is a rising trend in the surface-air and sea-surface temperatures (SSTs). This Technical Publication (TP) examines the statistical relationships between 10-year moving averages (10-yma) of the Global Land-Ocean Temperature Index (GLOTI), sunspot number (SSN), the Atlantic Multidecadal Oscillation (AMO) index, and the Mauna Loa CO2 (MLCO2) index for the common interval 1964-2006, where the 10-yma values are used to indicate trends in the data. Scatter plots using the 10-yma values between GLOTI and each of the other parameters are determined, both as single-variate and multivariate fits. Scatter plots are also determined for MLCO2 using single-variate and bivariate (BV) fits, based on the GLOTI alone and the GLOTI in combination with the AMO index. On the basis of the inferred preferential fits for MLCO2, estimates for MLCO2 are determined for the interval 1885-1964, thereby yielding an estimate of the preindustrial level of atmospheric concentration of CO2. Lastly, 10-yma values of MLCO2 are compared against 10-yma estimates of the total carbon emissions (TCE) to determine the likelihood that manmade sources of carbon emissions are indeed responsible for the recent warming now being experienced. (Parametric values used in this TP are those available prior to the end of 2012.)

Wilson, Robert M.↗