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DOE OSTI2023

Lignin-Based Low-Density Rigid Polyurethane/Polyisocyanurate Foams

In this paper, unmodified kraft softwood lignin was utilized to fully replace the petroleum-based polyol for the first time in low-density rigid polyurethane/polyisocyanurate (PUR/PIR) foam. The effects of different lignin incorporation levels (0, 25, 50, 75, and 100%) on foam properties were investigated by measuring foam’s reactivity, polyol viscosity (using a rheometer), apparent density, compression strength, closed cell content (using a gas pycnometer), thermal conductivity, fire resistance, and morphology (observed through SEM). All formulated lignin-based foams met the ASTM minimum requirements for type 1 rigid insulation foams. Remarkably, the foam made by replacing 100% of the petrochemical polyol with the commercially available kraft lignin demonstrated outstanding fire resistance performance, reducing the burn length by 127%.

09 BIOMASS FUELS↗

NASA NTRS1995

Adaptive Identification and Characterization of Polar Ionization Patches

Dynamics Explorer 2 (DE 2) spacecraft data are used to detect and characterize polar cap 'ionization patches' loosely defined as large-scale (greater than 100 km) regions where the F region plasma density is significantly enhanced (approx greater than 100%) above the background level. These patches are generally believed to develop in or equatorward of the dayside cusp region and then drift in an antisunward direction over the polar cap. We have developed a flexible algorithm for the identification and characterization of these structures, as a function of scale-size and density enhancement, using data from the retarding potential analyzer, the ion drift meter, and the langmuir probe on board the DE 2 satellite. This algorithm was used to study the structure and evolution of ionization patches as they cross the polar cap. The results indicate that in the altitude region from 240 to 950 km ion density enhancements greater than a factor of 3 above the background level are relatively rare. Further, the ionization patches show a preferred horizontal scale size of 300-400 km. There exists a clear seasonal and universal time dependence to the occurrence frequency of patches with a northern hemisphere maximum centered on the winter solstice and the 1200-2000 UT interval.

Coley, W. R.↗

DOE OSTI2022

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+ U ) GGA calculations and new r 2 SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Atomic and molecular gas in interstellar cirrus clouds

The dust, atomic gas, and molecular gas content of a sample of 26 of isolated, degree-sized infrared clouds are compared. Half of the clouds have an infrared excess indicating the presence of H2, and 14 contain compact CO-emitting regions. Complete, high angular resolution H I and CO maps of one cloud, G236+39, resolve the transition between atomic and molecular H, as well as the location of CO formation. Assuming the infrared emission traces the total column density, H2 is inferred to be much more widely distributed than the CO. The CO rotational levels are subthermally excited, and the (2 - 1)/(1 - 0) line ratios suggest a density n(H2) approximately 200/cm(exp 3) where CO was detected. A model of H2 formation on grain surfaces balanced by self-shielded photodissociation fits the variation of infrared brightness with H I column density. Assuming a temperature of 80 K, typical of diffuse H2 (Savage et al. 1977), the H2 chemistry requires an average density n(H + 2H2) approximately 50/cm(exp 3). For G236+39, if the distance is 100 pc, the H I and H2 masses are estimated to be 90 and 70 solar mass, respectively. High-resolution H I and infrared maps of a smaller cloud, G249.0+73.7, reveal no evidence for molecular gas, which is likely due to the low total column density through this cloud. These results suggest the H2 and H I content are comparable for some interstellar cirrus clouds with column densities N(H I) greater than 4 x 10(exp 20)/cm(exp 2), even where CO was not detected.

Reach, William T.↗

NASA NTRS1992

Low-dosage micronized 17 beta-estradiol prevents bone loss in postmenopausal women

With the use of a double-blind, randomized, dose-ranging design, we tested during an 18-month period the degree of protection against postmenopausal bone loss afforded by micronized 17 beta-estradiol in dosages of 0.5, 1.0, and 2.0 mg. All subjects received supplementation to ensure a minimum of 1500 mg calcium daily. Fifty-one subjects completed at least 1 year of follow-up bone density measurements by quantitative computed tomography and by single- and dual-photon absorptiometry. In the placebo group spinal trabecular bone density decreased 4.9% annually (p less than 0.001), whereas in those taking micronized 17 beta-estradiol bone density tended to increase (annual increases of 0.3% in the 0.5 mg micronized 17 beta-estradiol group, 1.8% in the 1.0 mg micronized 17 beta-estradiol group, and 2.5% in the 2.0 mg micronized 17 beta-estradiol group). After completing the double-blind phase, 41 subjects completed an additional 18 months of follow-up while taking 1.0 mg micronized 17 beta-estradiol. During this time one third of the subjects were randomly assigned to discontinue calcium supplements. Among those who previously received placebo, trabecular bone density increased 4.3% annually, whereas among those who had used micronized 17 beta-estradiol, trabecular bone density response was inversely related to the dosage previously used. Additionally and independently, the level of calcium intake showed a statistically significant correlation with the change in spinal trabecular bone density (r = 0.37, p = 0.02). We conclude that micronized 17 beta-estradiol has a continuous skeletal dose-response effect in the range of 0.5 to 2.0 mg and that calcium intake positively modifies the skeletal response to 1.0 mg micronized 17 beta-estradiol.

Randomized Controlled Trial↗

DOE OSTI2020

Simultaneous material, shape and topology optimization

Using three design fields we develop an optimization environment that can simultaneously optimize material, shape and topology. We use the implicit representation of the boundaries with level-set functions that define the shape and topology. Differentiable R-functions allow us to combine these shapes and topology descriptions with Boolean operations. Additionally, we incorporate design dependent-stiffness materials with another design field. Notably, this framework accommodates design dependent loads, has the ability to introduce holes, and ensures the satisfaction of optimality criteria. It builds upon the fictitious domain, ersatz material, material interpolation and level-set methods. Additionally, it also borrows from parameterized density-based topology optimization methods. Since analytical sensitivities can be computed, we use efficient nonlinear programming algorithms to update the design instead of the Hamilton–Jacobi’s scheme of level-set methods. We illustrate the features of our framework by designing a cantilever beam with octet truss microlattice, a dam with design-dependent loads, and a composite clevis plate.

42 ENGINEERING↗

NASA NTRS1982

Mass motions in the solar chromosphere and transition zone

A comparison is made between H-alpha and C IV observations of Active Region 2717 on October 9, 1980. On the basis of this comparison, it is found that upward velocities are present above sunspots in the chromosphere-corona transition zone (20 km/s). The downward velocities are found to be well correlated in both lines. Doppler-shift ratios between C IV and H-alpha levels (approximately 10) are seen to be much smaller than expected from density ratio estimates. The comparison is seen as suggesting that flow lines are probably far from vertical in the transition zone. It is pointed out, however, that this depends on model densities that may not be correct. A simple method for comparing matter flows is presented. The best fit between H-alpha and C IV levels is obtained when C IV Doppler shifts are multiplied by the line intensity to the power 0.5 (approximately) in order to make allowance for density fluctuations.

Mein, P.↗

NASA NTRS2002

Measured and Simulated Dark J-V Characteristics of a-Si:H Single Junction p-i-n Solar Cells Irradiated with 40 keV Electrons

The effect of 40 keV electron irradiation on a-Si:H p-i-n single-junction solar cells was investigated using measured and simulated dark J-V characteristics. EPRI-AMPS and PC-1D simulators were explored for use in the studies. The EPRI-AMPS simulator was employed and simulator parameters selected to produce agreement with measured J-V characteristics. Three current mechanisms were evident in the measured dark J-V characteristics after electron irradiation, namely, injection, shunting and a term of the form CV(sup m). Using a single discrete defect state level at the center of the band gap, good agreement was achieved between measured and simulated J-V characteristics in the forward-bias voltage region where the dark current density was dominated by injection. The current mechanism of the form CV(sup m) was removed by annealing for two hours at 140 C. Subsequent irradiation restored the CV(sup m) current mechanism and it was removed by a second anneal. Some evidence of the CV(sup m) term is present in device simulations with a higher level of discrete density of states located at the center of the bandgap.

Lord, Kenneth↗

NASA NTRS1999

Role of microtubules in the contractile dysfunction of hypertrophied myocardium

OBJECTIVES: We sought to determine whether the ameliorative effects of microtubule depolymerization on cellular contractile dysfunction in pressure overload cardiac hypertrophy apply at the tissue level. BACKGROUND: A selective and persistent increase in microtubule density causes decreased contractile function of cardiocytes from cats with hypertrophy produced by chronic right ventricular (RV) pressure overloading. Microtubule depolymerization by colchicine normalizes contractility in these isolated cardiocytes. However, whether these changes in cellular function might contribute to changes in function at the more highly integrated and complex cardiac tissue level was unknown. METHODS: Accordingly, RV papillary muscles were isolated from 25 cats with RV pressure overload hypertrophy induced by pulmonary artery banding (PAB) for 4 weeks and 25 control cats. Contractile state was measured using physiologically sequenced contractions before and 90 min after treatment with 10(-5) mol/liter colchicine. RESULTS: The PAB significantly increased RV systolic pressure and the RV weight/body weight ratio in PAB; it significantly decreased developed tension from 59+/-3 mN/mm2 in control to 25+/-4 mN/mm2 in PAB, shortening extent from 0.21+/-0.01 muscle lengths (ML) in control to 0.12+/-0.01 ML in PAB, and shortening rate from 1.12+/-0.07 ML/s in control to 0.55+/-0.03 ML/s in PAB. Indirect immunofluorescence confocal microscopy showed that PAB muscles had a selective increase in microtubule density and that colchicine caused complete microtubule depolymerization in both control and PAB papillary muscles. Microtubule depolymerization normalized myocardial contractility in papillary muscles of PAB cats but did not alter contractility in control muscles. CONCLUSIONS: Excess microtubule density, therefore, is equally important to both cellular and to myocardial contractile dysfunction caused by chronic, severe pressure-overload cardiac hypertrophy.

NASA Discipline Cardiopulmonary↗

DOE OSTI2021

Highly accurate and constrained density functional obtained with differentiable programming

Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain a highly accurate neural network–based exchange and correlation (XC) functional of the electronic density. The functional is optimized using information on both energy and density while exact constraints are enforced through an appropriate neural network architecture. Here we evaluate our model against different families of XC approximations and show that at the meta-GGA level our functional exhibits unprecedented accuracy for both energy and density predictions. For nonempirical functionals, there is a strong linear correlation between energy and density errors. We use this correlation to define an XC functional quality metric that includes both energy and density errors, leading to an improved way to rank different approximations.

36 MATERIALS SCIENCE↗

NASA NTRS1992

The Starburst-AGN Connection: A Sensitive VLBI Survey of Luminous IRAS Galaxies

Results of an 18 cm VLBI survey of 31 luminous (L_(fir) greater than 10^(11.25)L dot circle),radio-compact (theta less than approximately 0."25) infrared galaxies are presented. Over half thesample galaxies show high-brightness temperature emission, with T_b greater than 10^5K andstructure on scales of 5 - 150 mas. The median VLBI core power for detected sources is log P_(core)= 22.0(WHz^(-1)0, and the ratio of core to total 1.6 GHz flux density less than S_(core)/S_(total)greater than = 0.12. The limits for non- detected sources are similar, consistent with a picture inwhich all the galaxies have compact cores at a level of a few percent of the total radio flux density. Characteristics of the extended radio structure, infrared properties and optical excitation are not goodindicators of the detectability of VLBI-scale emission. Structural information and energeticconsiderations rule out a single supernova interpretation of the compact emission in these galaxies,though we cannot exclude the possibility of several simultaneous extraordinarily luminous radiosupernovae within the central few hundred pc^3. Our results instead favor the presence of an AGNobscured by starburst-related dust.

Lonsdale, Carol J.↗

NASA NTRS1999

Photodissociation Regions in the Interstellar Medium of Galaxies

The interstellar medium of galaxies is the reservoir out of which stars are born and into which stars inject newly created elements as they age. The physical properties of the interstellar medium are governed in part by the radiation emitted by these stars. Far-ultraviolet (6 eV less than h(nu) less than 13.6 eV) photons from massive stars dominate the heating and influence the chemistry of the neutral atomic gas and much of the molecular gas in galaxies. Predominantly neutral regions of the interstellar medium in which the heating and chemistry are regulated by far ultraviolet photons are termed Photo-Dissociation Regions (PDRs). These regions are the origin of most of the non-stellar infrared (IR) and the millimeter and submillimeter CO emission from galaxies. The importance of PDRs has become increasingly apparent with advances in IR and submillimeter astronomy. The IR emission from PDRs includes fine structure lines of C, C+, and O; rovibrational lines of H2, rotational lines of CO; broad middle features of polycyclic aromatic hydrocarbons; and a luminous underlying IR continuum from interstellar dust. The transition of H to H2 and C+ to CO occurs within PDRs. Comparison of observations with theoretical models of PDRs enables one to determine the density and temperature structure, the elemental abundances, the level of ionization, and the radiation field. PDR models have been applied to interstellar clouds near massive stars, planetary nebulae, red giant outflows, photoevaporating planetary disks around newly formed stars, diffuse clouds, the neutral intercloud medium, and molecular clouds in the interstellar radiation field-in summary, much of the interstellar medium in galaxies. Theoretical PDR models explain the observed correlations of the [CII] 158 microns with the COJ = 1-0 emission, the COJ = 1-0 luminosity with the interstellar molecular mass, and the [CII] 158 microns plus [OI] 63 microns luminosity with the IR continuum luminosity. On a more global scale, MR models predict the existence of two stable neutral phases of the interstellar medium, elucidate the formation and destruction of star-forming molecular clouds, and suggest radiation-induced feedback mechanisms that may regulate star formation rates and the column density of gas through giant molecular clouds.

Hollenbach, David J.↗

DOE OSTI2021

Ab-initio investigation of the effect of adsorbed salts on segregation of Cr at the Ni (100) surface

The dissolution and depletion of chromium (Cr) in salt facing nickel (Ni) alloy surfaces is one of the predominant degradation mechanisms of structural components in molten salt technology. Here, we use density functional theory to investigate the role of electronic level interactions that may underlie the depletion phenomenon of Cr in a Ni (100) surface exposed to various adsorbed salt species. Our results show that, under vacuum, Ni preferentially segregates to the surface layer. Conversely, in the presence of adsorbed anionic salt species (e.g., chlorine (Cl), fluorine (F) or the impurity oxygen (O)) Cr segregation becomes more favorable. In these cases, Cl has the weakest effect on segregation, while O has the strongest effect. Our analysis reveals the strong correlation between Cr segregation and the amount of valence charge transferred between the Cr atom and surface adsorbate: the greater the charge transfer, the lower the segregation energy. We also show that, when considered, secondary cations screen Cr-anion interactions, which in turn reduce the magnitude of the anions effect on segregation. These results shed light on the role of salt impurities likely play in the overall corrosion phenomena in molten salt environments. This work provides insights into the atomic level interactions fundamental to molten salt corrosion and on the importance of maintaining salt purity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Photodissociation Regions

The interstellar medium of galaxies is the reservoir out of which stars are born and into which stars inject newly created elements as they age. The physical properties of the interstellar medium are governed in part by the radiation emitted by these stars. Far-ultraviolet (6 eV< hNu < 13.6 eV) photons from massive stars dominate the heating and influence the chemistry of the neutral atomic gas and much of the molecular gas in galaxies. Predominantly neutral regions of the interstellar medium in which the heating and chemistry are regulated by far ultraviolet photons are termed Photodissociation Regions (PDRs). These regions are the origin of most of the non-stellar infrared (IR) and the millimeter and submillimeter CO emission from galaxies. The importance of PDRs has become increasingly apparent with the advances in IR and submillimeter astronomy. The IR emission from PDRs includes fine structure lines of C, C(+) and O; rovibrational lines of H2; rotational lines of CO; broad mid-IR features of polycyclic aromatic hydrocarbons; and a luminous underlying IR continuum from interstellar dust. The transition of H to H2 and C(+) to CO occurs within PDRs. Comparison of observations with theoretical models of PDRs enables one to determine the density and temperature structure, the elemental abundances, the level of ionization, and the radiation field. PDR models have been applied to interstellar clouds near massive stars, planetary nebulae, red giant outflows, photoevaporating planetary disks around newly formed stars, diffuse clouds, the neutral intercloud medium, and molecular clouds in the interstellar radiation field-in summary, much of the interstellar medium in galaxies. Theoretical PDR models explain the observed correlations of the [CII] 158, micrometers with the CO J=1-0 emission, the CO J=1-0 luminosity with the interstellar molecular mass, and the [CII] 158 micrometers plus [OI] 63 micrometers luminosity with the IR continuum luminosity. On a more global scale, PDR models predict the existence of two stable neutral phases of the interstellar medium, elucidate the formation and destruction of star-forming molecular clouds, and suggest radiation-induced feedback mechanisms that may regulate star formation rates and the column density of gas through giant molecular clouds.

Hollenbach, David J.↗

NASA NTRS1993

Confirmation of saturation equilibrium conditions in crater populations

We have continued work on realistic numerical models of cratered surfaces, as first reported at last year's LPSC. We confirm the saturation equilibrium level with a new, independent test. One of us has developed a realistic computer simulation of a cratered surface. The model starts with a smooth surface or fractal topography, and adds primary craters according to the cumulative power law with exponent -1.83, as observed on lunar maria and Martian plains. Each crater has an ejecta blanket with the volume of the crater, feathering out to a distance of 4 crater radii. We use the model to test the levels of saturation equilibrium reached in naturally occurring systems, by increasing crater density and observing its dependence on various parameters. In particular, we have tested to see if these artificial systems reach the level found by Hartmann on heavily cratered planetary surfaces, hypothesized to be the natural saturation equilibrium level. This year's work gives the first results of a crater population that includes secondaries. Our model 'Gaskell-4' (September, 1992) includes primaries as described above, but also includes a secondary population, defined by exponent -4. We allowed the largest secondary from each primary to be 0.10 times the size of the primary. These parameters will be changed to test their effects in future models. The model gives realistic images of a cratered surface although it appears richer in secondaries than real surfaces are. The effect of running the model toward saturation gives interesting results for the diameter distribution. Our most heavily cratered surface had the input number of primary craters reach about 0.65 times the hypothesized saturation equilibrium, but the input number rises to more than 100 times that level for secondaries below 1.4 km in size.

Hartmann, William K.↗

NASA NTRSDate not supplied

An Experimental System for Strategic Flight Path Management in Advanced Air Mobility

In the concept envisioned for Urban Air Mobility (UAM) operations, fleets of electric vertical takeoff and landing (eVTOL) vehicles would operate between vertiports distributed within a densely populated area. These operations would be largely independent from the existing air traffic control system and would place the responsibility for flight planning and aircraft separation on fleet operators. The fourth major level on the UAM Maturity Level scale, UML-4, relies on “collaborative and responsible” automation to enable operations in non-visual conditions with medium traffic density (hundreds of aircraft in one metropolitan region) and medium complexity. This level of service places many requirements on automation systems to assist the operators of these aircraft. NASA has developed the Autonomous Operations Planner (AOP), a reference prototype Flight Path Management automation system, and has modified AOP to support research of anticipated UML-4 operations. AOP creates a four-dimensional flight plan conforming to the constraints of these operations, evaluates and modifies the flight plan during flight as conditions and constraints evolve, and coordinates the flight plan with other airspace users and with service providers. This version of AOP has been integrated into the Sikorsky Autonomy Research Aircraft and used in a flight test activity. In this paper we discuss anticipated characteristics of UAM operations, modifications that were made to AOP to adapt to that environment or to support the flight test, and observations of software and aircraft performance during the flight test. The aircraft achieved four-dimensional conformance with the flight plan and AOP provided adequate planning in almost all cases. We discuss improvements that could be made to AOP to address deficiencies that were observed.

Autonomous Operations Planner↗

NASA NTRSDate not supplied

An Experimental System for Strategic Flight Path Management in Advanced Air Mobility

Autonomous Operations Planner↗

NASA NTRS1995

High-velocity, high-excitation neutral carbon in a cloud in the Vela supernova remnant

HD 72089 is situated behind the Vela supernova remnant, and the interstellar absorption lines in the spectrum of this star are remarkable for two reasons. First, there are six distinct velocity components that span the (heliocentric) velocity range -60 to +121 km/s in the lines of Na I and Ca II. Second, two of the components at high velocity, one at +85 km/s and another at +121.5 km/s, have densities that are large enough to produce observable lines from neutral carbon. The gas moving at +121.5 km/s has such a large pressure that the excited fine-structure levels of the ground electronic state of C I are collisionally populated nearly in proportion to their level degeneracies. This high-velocity gas exhibits unusually low column densities of Mg I and Na I, compared to that of C I. We propose that the +121.5 km/s component represents gas that has cooled and recombined in a zone that follows a shock driven into a cloud by the very recent passage of a supernova blast wave. A representative preshock density of n(sub H) approximately = 13/cc and velocity v(sub s) = 100 km/s is indicated by the strength of diffuse (O III) emission lines seen in directions very near HD 72089. The strong collisional population of excited C I and apparent absence of excited levels of O I give a most favorable fit to the conditions 1000 less than n(sub H) less than 2900/cc over a temperature range 300 less than T less than 1000 K. The fact that the compression is not substantially more than this indicates that the preshock gas may have had an embedded, transverse magnetic field with a strength B greater than or approximately = 1 micro-G. The large dynamical pressure of the supernova blast wave that would be needed to create the cloud shock that we describe implies that the energy of the supernova was 8 x 10(exp 51) ergs, if the Vela remnant is 500 pc away. We can bring this value much closer to typical supernova energies E less than or approximately = 10(exp 51) ergs if the distance to the remnant is revised downward by at least a factor of 2.

Jenkins, Edward B.↗