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All sources NASA NTRS DOE OSTI

DOE OSTI2016

Development of Kinetics and Mathematical Models for High Pressure Gasification of Lignite-Switchgrass Blends

The overall objective of the current project was to investigate the high pressure gasification characteristics of a feed containing both coal and biomass. The two feed types differ in their ash contents and ash composition, particularly the alkali content. Gasification of a combined feed of coal and biomass has the potential for considerable synergies that might lead to a dramatic improvement in process economics and flexibility. The proposed study aimed to develop a detailed understanding of the chemistry, kinetics, and transport effects during high pressure gasification of coal-biomass blend feed. Specifically, we studied to develop: (a) an understanding of the catalytic effect of alkali and other inorganic species present in the biomass and coal, (b) an understanding of processing conditions under which synergistic effects of the blending of coal and biomass might be observed. This included the role of particle size, residence time, and proximity of the two feed types, (c) kinetics of high pressure gasification of individual feeds as well as the blends, and (d) development of mathematical models that incorporate kinetics and transport models to enable prediction of gasification rate at a given set of operating conditions, and (e) protocols to extend the results to other feed resources. The goal was to provide a fundamental understanding of the gasification process and guide in optimizing the configurations and design of the next generation of gasifiers. The approach undertaken was centered on two basic premises: (1) the gasification for small particles without internal mass transfer limitations can be treated as the sum of two processes in series (pyrolysis and char gasification) , and (2) the reactivity of the char generated during pyrolysis not only depends on the pressure and temperature but is also affected by the heating rates. Thus low heating rates (10-50 °C/min) typical of PTGA fail to produce char that would typically be formed at high heating rates (~10 4 °C/sec), encountered in entrained flow gasifiers. The char morphology, also a function of the heating rate, would influence the transport rates during the char gasification phase. Thus, heating rate plays a critical role through which both, pyrolysis and char gasification, are interconnected. We utilized two complementary gasification experiments: PEFR (pressurized entrained flow gasifier) and PTGA (pressurized thermo-gravimetric analyzer). The PEFR allowed us to study gasification at pressures, temperatures, and heating rates relevant for coal-biomass gasifiers. The PTGA work was useful in understanding the basic chemistry of the evolution of various gaseous species during pyrolysis. These results helped improved our understanding of the chemistry and chemical changes during pyrolysis. The role alkali metals and other inorganics in char gasification using steam and/or CO 2 was investigated. Finally, the mathematical models for char gasification without the transport effects were developed at commercial operating conditions.

09 BIOMASS FUELS↗

DOE OSTI2018

Reaction analogy based forcing for incompressible scalar turbulence

Here, we present a novel reaction analogy (RA) based forcing method for generating statistically stationary scalar fields in incompressible turbulence. The new method can produce more general scalar probability density functions (PDFs), for example, quasi-double- δ PDF, than current methods, while ensuring that scalar fields remain bounded, unlike existent forcing methodologies that can potentially violate naturally existing bounds. Such features are useful for generating initial fields in nonpremixed combustion, inlet conditions for spatially developing flows, or for studying non-Gaussian scalar turbulence. The RA method mathematically models hypothetical chemical reactions that convert reactants in a mixed state back into its pure unmixed components. Various types of chemical reactions are formulated and the corresponding mathematical expressions derived such that the reaction term is smooth in scalar space and is consistent with mass conservation. For large values of the scalar forcing rate, the method produces statistically stationary quasi-double- δ scalar PDFs. Quasiuniform, Gaussian, and stretched exponential scalar statistics are recovered for smaller values of the scalar forcing rate. The shape of the scalar PDF can be further controlled by changing the stoichiometric coefficients of the reaction. Finally, the ability of the new method to produce fully developed passive scalar fields with quasi-Gaussian PDFs is also investigated, by exploring the convergence of the scalar variance spectrum to the Obukhov-Corrsin scaling and of the third-order mixed structure function to the “four-thirds” Yaglom's law.

42 ENGINEERING↗

NASA NTRS1994

The active titration method for measuring local hydroxyl radical concentration

We are developing a method for measuring ambient OH by monitoring its rate of reaction with a chemical species. Our technique involves the local, instantaneous release of a mixture of saturated cyclic hydrocarbons (titrants) and perfluorocarbons (dispersants). These species must not normally be present in ambient air above the part per trillion concentration. We then track the mixture downwind using a real-time portable ECD tracer instrument. We collect air samples in canisters every few minutes for roughly one hour. We then return to the laboratory and analyze our air samples to determine the ratios of the titrant to dispersant concentrations. The trends in these ratios give us the ambient OH concentration from the relation: dlnR/dt = -k(OH). A successful measurement of OH requires that the trends in these ratios be measureable. We must not perturb ambient OH concentrations. The titrant to dispersant ratio must be spatially invariant. Finally, heterogeneous reactions of our titrant and dispersant species must be negligible relative to the titrant reaction with OH. We have conducted laboratory studies of our ability to measure the titrant to dispersant ratios as a function of concentration down to the few part per trillion concentration. We have subsequently used these results in a gaussian puff model to estimate our expected uncertainty in a field measurement of OH. Our results indicate that under a range of atmospheric conditions we expect to be able to measure OH with a sensitivity of 3x10(exp 5) cm(exp -3). In our most optimistic scenarios, we obtain a sensitivity of 1x10(exp 5) cm(exp -3). These sensitivity values reflect our anticipated ability to measure the ratio trends. However, because we are also using a rate constant to obtain our (OH) from this ratio trend, our accuracy cannot be better than that of the rate constant, which we expect to be about 20 percent.

Sprengnether, Michele↗

DOE OSTI2017

Recent Advances in Understanding the Structure and Properties of Amorphous Oxide Semiconductors

Here, amorphous oxide semiconductors (AOSs)—ternary or quaternary oxides of post-transition metals such as In-Sn-O, Zn-Sn-O, or In-Ga-Zn-O—have been known for a decade and have attracted a great deal of attention as they pos-sess several technological advantages, including low-temperature large-area deposition, mechanical flexibility, smooth surfaces, and high carrier mobility that is an order of magnitude larger than that of amorphous silicon (a-Si:H). Compared to their crystalline counterparts, the structure of AOSs is extremely sensitive to deposition conditions, stoichiometry, and composition, giving rise to a wide range of tunable optical and electrical properties. The large parameter space and the resulting complex deposition–structure–property relationships in AOSs make the currently available theoretical and experimental research data rather scattered and the design of new materials difficult. In this work, the key properties of several In-based AOSs are studied as a function of cooling rates, oxygen stoichiometry, cation composition, or lattice strain. Based on a thor-ough comparison of the results of ab initio mode ling, comprehensive structural analysis, accurate property calculations, and systematic experimental measure-ments, a four-dimensional parameter space for AOSs is derived, serving as a solid foundation for property optimization in known AOSs and for design of next-generation transparent amorphous semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Versatile Liquid Crystal Elastomer Formulations Using Amine-Acrylate Chemistry and Processing for Advanced Manufacturing

This study aims to tune rheological properties of liquid crystal elastomers (LCEs) through a strategic approach, leveraging the differing reaction rates of thiols and primary and secondary amines with acrylate monomers or the inclusion of processing additives to enable amenability to advanced manufacturing. We found that varying the time of oligomerization at elevated temperatures of amine-functional monomers with acrylate-functional monomers enabled simple control of rheological properties. Additionally, we could also control rheological properties by introducing reinforcing fillers or organic solvents. By varying the oligomerization conditions, we achieved a broad range of viscosities, from 1.1 Pa s to 560 Pa s as measured at 60 °C. When the rheological properties were varied through the incorporation of various solid and liquid inclusions, viscosities could range from less than 1 Pa s to nearly 1000 Pa s when measured at 60 °C. The shape morphing capabilities that are intrinsic to LCEs and the mechanical properties were also characterized. Here, we find that the oligomerization conditions and the addition of fillers influence shape morphing and energy absorption, as characterized by the stress–strain characteristics, further suggesting their potential to be used in energy dissipation applications where performance can be turned. Last, we demonstrate how the range of accessible rheological properties grants formulations amenable to various advanced manufacturing techniques.

Liquid chromatography↗

DOE OSTI2025

Enhancing nanoscale charged colloid crystallization near a metastable liquid binodal

Achieving predictive control over crystallization using non-classical nucleation while avoiding kinetic traps would be a step towards designing materials with new functionalities. We address these challenges by inducing the bottom-up assembly of nanocrystals into ordered arrays, or superlattices. Using electrostatics—rather than density—to tune the interactions between particles, we watch self-assembly proceed through a metastable liquid phase. Here, we systematically investigate the phase behaviour as a function of quench conditions in situ and in real time using small-angle X-ray scattering. By fitting to colloid, liquid and superlattice models, we extract the time evolution of each phase and the system phase diagram, which we find to be consistent with short-range attractive interactions. Using the predictive power of the phase diagram, we establish control of the self-assembly rate over three orders of magnitude, and we identify one- and two-step self-assembly regimes, with only the latter implicating the metastable liquid as an intermediate. The presence of the metastable liquid increases the superlattice formation rate relative to the equivalent one-step pathway, and the superlattice order increases with the rate, revealing a generalizable kinetic strategy for promoting and enhancing ordered assembly.

Tanner, Christian P. N. [University of California,↗

DOE OSTI2018

A highly active, CO 2 -tolerant electrode for the oxygen reduction reaction

One challenge facing the development of high-performance cathodes for solid oxide fuel cells (SOFC) is the fast degradation rate of cathodes due to poisoning by contaminants commonly encountered in ambient air such as CO 2 . In this paper we report a double perovskite PrBa 0.8 Ca 0.2 Co 2 O 5+δ (PBCC) cathode with excellent ORR activity and remarkable CO 2 tolerance under realistic operation conditions. When tested in a symmetrical cell in air with ~1 vol% CO 2 at 750 °C, the PBCC electrode shows an area specific resistance of ~0.024 Ω cm 2 , which increases to 0.028 Ω cm 2 after 1000 h operation. The degradation rate is ~1/24 of that of the state-of-the-art La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) cathode under the same conditions. Impedance spectroscopy and in situ surface enhanced Raman spectroscopy analyses indicate that the surface of the PBCC electrode is much more active for oxygen exchange and more robust against CO 2 than that of LSCF, as confirmed by density functional theory calculations. The fast ORR kinetics and excellent durability of PBCC in air with CO 2 highlight the potential of PBCC as a highly promising material for devices involving oxygen electrochemistry such as solid oxide fuel cells, electrolysis cells, or gas separation membranes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Establishing structure-sensitivity of ceria reducibility: real-time observations of surface-hydrogen interactions

The first layer of atoms on an oxide catalyst provides the first sites for adsorption of reactants and the last sites before products or oxygen are desorbed. We employ a unique combination of morphological, structural, and chemical analyses of a model ceria catalyst with different surface terminations under an H 2 environment to unequivocally establish the effect of the last layer of atoms on surface reduction. (111) and (100) terminated epitaxial islands of ceria are simultaneously studied in situ allowing for a direct investigation of the structure–reducibility relationship under identical conditions. Kinetic rate constants of Ce 4+ to Ce 3+ transformation and equilibrium concentrations are extracted for both surface terminations. Unlike the kinetic rate constants, which are practically the same for both types of islands, more pronounced oxygen release, and overall higher reducibility were observed for (100) islands compared to (111) ones. The findings are in agreement with coordination-limited oxygen vacancy formation energies calculated by density functional theory. The results point out the important aspect of surface terminations in redox processes, with particular impact on the catalytic reactions of a variety of catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Optimal Run Strategies in Monte Carlo Iterated Fission Source Simulations

The method of successive generations used in Monte Carlo simulations of nuclear reactor models is known to suffer from intergenerational correlation between the spatial locations of fission sites. One consequence of the spatial correlation is that the convergence rate of the variance of the mean for a tally becomes worse than O(N–1). In this work, we consider how the true variance can be minimized given a total amount of work available as a function of the number of source particles per generation, the number of active/discarded generations, and the number of independent simulations. We demonstrate through both analysis and simulation that under certain conditions the solution time for highly correlated reactor problems may be significantly reduced either by running an ensemble of multiple independent simulations or simply by increasing the generation size to the extent that it is practical. However, if too many simulations or too large a generation size is used, the large fraction of source particles discarded can result in an increase in variance. We also show that there is a strong incentive to reduce the number of generations discarded through some source convergence acceleration technique. Furthermore, we discuss the efficient execution of large simulations on a parallel computer; we argue that several practical considerations favor using an ensemble of independent simulations over a single simulation with very large generation size.

correlation↗

DOE OSTI2014

Energy loss of solar p modes due to the excitation of magnetic sausage tube waves: Importance of coupling the upper atmosphere

We consider damping and absorption of solar p modes due to their energy loss to magnetic tube waves that can freely carry energy out of the acoustic cavity. The coupling of p modes and sausage tube waves is studied in a model atmosphere composed of a polytropic interior above which lies an isothermal upper atmosphere. The sausage tube waves, excited by p modes, propagate along a magnetic fibril which is assumed to be a vertically aligned, stratified, thin magnetic flux tube. The deficit of p-mode energy is quantified through the damping rate, Γ, and absorption coefficient, α. The variation of Γ and α as a function of frequency and the tube's plasma properties is studied in detail. Previous similar studies have considered only a subphotospheric layer, modeled as a polytrope that has been truncated at the photosphere. Such studies have found that the resulting energy loss by the p modes is very sensitive to the upper boundary condition, which, due to the lack of an upper atmosphere, have been imposed in a somewhat ad hoc manner. The model presented here avoids such problems by using an isothermal layer to model the overlying atmosphere (chromosphere, and, consequently, allows us to analyze the propagation of p-mode-driven sausage waves above the photosphere. In this paper, we restrict our attention to frequencies below the acoustic cut off frequency. We demonstrate the importance of coupling all waves (acoustic, magnetic) in the subsurface solar atmosphere with the overlying atmosphere in order to accurately model the interaction of solar f and p modes with sausage tube waves. In calculating the absorption and damping of p modes, we find that for low frequencies, below ≈3.5 mHz, the isothermal atmosphere, for the two-region model, behaves like a stress-free boundary condition applied at the interface (z = –z{sub 0}).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Electron kinetics in a positive column of AC discharges in a dynamic regime

Abstract We have performed hybrid kinetic-fluid simulations of a positive column in alternating current (AC) argon discharges over a range of driving frequencies f and gas pressure p for the conditions when the spatial nonlocality of the electron energy distribution function (EEDF) is substantial. Our simulations confirmed that the most efficient conditions of plasma maintenance are observed in the dynamic regime when time modulations of mean electron energy (temperature) are substantial. The minimal values of the root mean square electric field and the electron temperature have been observed at f/p values of about 3 kHz Torr −1 in a tube of radius R = 1 cm. The ionization rate and plasma density reached maximal values under these conditions. The numerical solution of a kinetic equation allowed accounting for the kinetic effects associated with spatial and temporal nonlocality of the EEDF. Using the kinetic energy of electrons as an independent variable, we solved an anisotropic tensor diffusion equation in phase space. We clarified the role of different flux components during electron diffusion in phase space over surfaces of constant total energy. We have shown that the kinetic theory uncovers a more exciting and rich physics than the classical ambipolar diffusion (Schottky) model. Non-monotonic radial distributions of excitation rates, metastable densities, and plasma density have been observed in our simulations at pR > 6 Torr cm. The predicted off-axis plasma density peak in the dynamic regime has never been observed in experiments so far. We hope our results stimulate further experimental studies of the AC positive column. The kinetic analysis could help uncover new physics even for such a well-known plasma object as a positive column in noble gases.

Physics↗

DOE OSTI2017

Selection biases in empirical p(z) methods for weak lensing

To measure the mass of foreground objects with weak gravitational lensing, one needs to estimate the redshift distribution of lensed background sources. This is commonly done in an empirical fashion, i.e. with a reference sample of galaxies of known spectroscopic redshift, matched to the source population. In this paper, we develop a simple decision tree framework that, under the ideal conditions of a large, purely magnitude-limited reference sample, allows an unbiased recovery of the source redshift probability density function p(z), as a function of magnitude and colour. We use this framework to quantify biases in empirically estimated p(z) caused by selection effects present in realistic reference and weak lensing source catalogues, namely (1) complex selection of reference objects by the targeting strategy and success rate of existing spectroscopic surveys and (2) selection of background sources by the success of object detection and shape measurement at low signal to noise. For intermediate-to-high redshift clusters, and for depths and filter combinations appropriate for ongoing lensing surveys, we find that (1) spectroscopic selection can cause biases above the 10 per cent level, which can be reduced to ≈5 per cent by optimal lensing weighting, while (2) selection effects in the shape catalogue bias mass estimates at or below the 2 per cent level. Finally, this illustrates the importance of completeness of the reference catalogues for empirical redshift estimation.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1978

Effects of small angle of attack on the radiating viscous shock layer solutions for Jovian entry

Results are presented for the laminar and turbulent flows of a reacting mixture of hydrogen-helium in chemical equilibrium over blunted cones of large half angles at small angles of attack. The freestream conditions correspond to a typical Jovian entry trajectory point. Radiative heat flux is calculated by using a realistic step-function model for the absorption coefficient. An investigation is also made to determine whether a blunted cone at small angles of attack can be replaced by equivalent bodies at zero angle of attack for the purpose of calculating the shock shapes, surface pressure, skin friction and heating rates.

Kumar, A.↗

NASA NTRS1983

Experimental deformation of polycrystalline H2O ice at high pressure and low temperature - Preliminary results

A preliminary study is carried out of involving 70 constant strain deformation tests on pure polycrystalline H2O ice under conditions covering most of the stability field of ice I sub h. Brittle failure of I sub h is found to be promoted by lower P, lower T, and higher strain rates. Ductile flow is found to be promoted by higher P, higher T, and lower strain rates. The brittle failure of ice I sub h is found to be most unusual. The fracture strength is a positive function of P only below 50 MPa. At pressures greater than this, the fracture strength is independent of P, and the fracture plane lies approximately 45 deg from the load axis. It is believed that existing extrapolation based on existing experimental data to Ganymede and Callisto may be badly in error.

Durham, W. B.↗

NASA NTRS1995

Supersonic coaxial jet noise predictions

Predictions are made for the noise radiation from supersonic, coaxial jets. These predictions are based on the assumption that the noise radiation in the downstream direction of supersonic jets is dominated by sound generated by instability waves with supersonic phase velocities relative to ambient. Since the analysis requires a known mean flow and the coaxial jet mean flow is not described easily in terms of analytical functions, a numerical prediction is made for its development. The compressible, Reynolds averaged, boundary layer equations are solved with a modified mixing length turbulence model. The model has been calibrated to account for compressibility and temperature effects on the rate of mixing. Both normal and inverted velocity profile jets are considered. Predictions are made for the differences between the noise radiated by coaxial jets with difference operating conditions and a single reference jet with the same thrust, mass flow, and exit area. The effects of area ratio changes and simulated enhanced mixing on noise radiation are also considered.

Dahl, Milo D.↗

NASA NTRS1997

Analysis of Photosynthetic Rate and Bio-Optical Components from Ocean Color Imagery

Our research over the last 5 years indicates that the successful transformation of ocean color imagery into maps of bio-optical properties will require continued development and testing of algorithms. In particular improvements in the accuracy of predicting from ocean color imagery the concentration of the bio-optical components of sea as well as the rate of photosynthesis will require progress in at least three areas: (1) we must improve mathematical models of the growth and physiological acclimation of phytoplankton; (2) we must better understand the sources of variability in the absorption and backscattering properties of phytoplankton and associated microparticles; and (3) we must better understand how the radiance distribution just below the sea surface varies as a function sun and sky conditions and inherent optical properties.

Kiefer, Dale A.↗

NASA NTRS2001

Analysis of Ag/FEP Thermal Control Blanket Performance From Multiple Satellites

Materials performance data from operational spacecraft and spacecraft experiments has slowly accumulated over the years. Much of this data is obtained indirectly by analyzing temperature measurements telemetered to ground. Due to the Space Transportation System (STS) program, materials performance data has also been obtained by flying materials on satellites, or on the Space Shuttle itself, for limited periods of time, and then returning the materials to ground for post-flight examination. During the course of NASA contract NAS8-98213, the authors have extended the analysis of data reported for selected materials flown on a variety of spacecraft over the past 30 years. In this paper we discuss changes in two properties of silver- or aluminum-backed (metallized) FEP Teflon due to exposure to specific environmental factors on-orbit. First, the change in solar absorptance (alpha(sub s)) of metallized FEP Teflon as a function of particulate radiation will be discussed. Data providing the change in solar absorptance of metallized FEP as a function of days on orbit has been published for NTS-2 satellite, several NavStar Global Positioning Satellites (GPS), the SCATHA experiment, and the ML-101 satellite. The unique approach that we have taken is to calculate the absorbed radiation dose within the Ag/FEP for the various satellite orbits, and to plot the change in solar absorptance, alpha(sub s), as a function of the dose; the behavior agrees with the same data from laboratory tests. Second, the variation of the atomic oxygen induced material recession rate of metallized FEP will be discussed. Data from certain Space Shuttle flights, a Lockheed experiment [approximately 105 days in low Earth orbit (LEO)], and the Long Duration Exposure Facility allows the variation of the material recession rate of Ag/FEP to be estimated under conditions that include atomic oxygen exposure.

Pippin, Gary↗

NASA NTRS2014

Calibration and Validation of a Finite ELement Model of THor-K Anthropomorphic Test Device for Aerospace Safety Applications

The THOR anthropomorphic test device (ATD) has been developed and continuously improved by the National Highway Traffic Safety Administration to provide automotive manufacturers an advanced tool that can be used to assess the injury risk of vehicle occupants in crash tests. Recently, a series of modifications were completed to improve the biofidelity of THOR ATD [1]. The updated THOR Modification Kit (THOR-K) ATD was employed at Wright-Patterson Air Base in 22 impact tests in three configurations: vertical, lateral, and spinal [2]. Although a computational finite element (FE) model of the THOR had been previously developed [3], updates to the model were needed to incorporate the recent changes in the modification kit. The main goal of this study was to develop and validate a FE model of the THOR-K ATD. The CAD drawings of the THOR-K ATD were reviewed and FE models were developed for the updated parts. For example, the head-skin geometry was found to change significantly, so its model was re-meshed (Fig. 1a). A protocol was developed to calibrate each component identified as key to the kinematic and kinetic response of the THOR-K head/neck ATD FE model (Fig. 1b). The available ATD tests were divided in two groups: a) calibration tests where the unknown material parameters of deformable parts (e.g., head skin, pelvis foam) were optimized to match the data and b) validation tests where the model response was only compared with test data by calculating their score using CORrelation and Analysis (CORA) rating system. Finally, the whole ATD model was validated under horizontal-, vertical-, and lateral-loading conditions against data recorded in the Wright Patterson tests [2]. Overall, the final THOR-K ATD model developed in this study is shown to respond similarly to the ATD in all validation tests. This good performance indicates that the optimization performed during calibration by using the CORA score as objective function is not test specific. Therefore confidence is provided in the ATD model for uses in predicting response in test conditions not performed in this study such those observed in the spacecraft landing. Comparison studies with ATD and human models may also be performed to contribute to future changes in THOR ATD design in an effort to improve its biofidelity, which has been traditionally based on post-mortem human subject testing and designer experience.

Putnam, J. B.↗