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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method

Ground-state properties of the Hubbard model on a two-dimensional square lattice are studied by the auxiliary-field quantum Monte Carlo method. Accurate results for energy, double occupancy, effective hopping, magnetization, and momentum distribution are calculated for interaction strengths of U/t from 2 to 8, for a range of densities including half-filling and n = 0.3,0.5,0.6, 0.75, and 0.875. At half-filling, the results are numerically exact. Away from half-filling, the constrained path Monte Carlo method is employed to control the sign problem. Our results are obtained with several advances in the computational algorithm, which are described in this paper in detail. We discuss the advantages of generalized Hartree-Fock trial wave functions and its connection to pairing wave functions, as well as the interplay with different forms of Hubbard-Stratonovich decompositions. We study the use of different twist angle sets when applying the twist averaged boundary conditions. We propose the use of quasirandom sequences, which improves the convergence to the thermodynamic limit over pseudorandom and other sequences. With it and a careful finite size scaling analysis, we are able to obtain accurate values of ground-state properties in the thermodynamic limit. Detailed results for finite-sized systems up to 16 × 16 are also provided for benchmark purposes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical emission spectroscopic studies and comparisons of CH{sub 3}F/CO{sub 2} and CH{sub 3}F/O{sub 2} inductively coupled plasmas

A CH{sub 3}F/CO{sub 2} inductively coupled plasma (ICP), sustained in a compact plasma reactor, was investigated as a function of power (5–400 W) and feed gas composition, at a pressure of 10 mTorr, using optical emission spectroscopy and rare gas actinometry. Number densities of H, F, and O increased rapidly between 74% and 80% CO{sub 2}, ascribed to the transition from polymer-covered to polymer-free reactor walls, similar to that found previously in CH{sub 3}F/O{sub 2} ICPs at 48% O{sub 2}. Below 40% O{sub 2} or CO{sub 2}, relative emission intensity ratios were almost identical for most key species in CH{sub 3}F/O{sub 2} and CH{sub 3}F/CO{sub 2} ICPs except for higher OH/Xe (a qualitative measure of OH and H{sub 2}O densities) over the full range of CH{sub 3}F/O{sub 2} composition. The number density of H, F, and O increased with power in CH{sub 3}F/CO{sub 2} (20%/80%) plasmas (polymer-free walls), reaching 4.0, 0.34, and 1.6 × 10{sup 13}/cm{sup 3}, respectively, at 300 W. The CO number density increased with power and was estimated, based on self-actinometry, to be 8.8 × 10{sup 13}/cm{sup 3} at 300 W. The CO{sub 2} number density was independent of power below 40 W (where very little decomposition occurred), and then decreased rapidly with increasing power, reaching 2.8 × 10{sup 13}/cm{sup 3} at 300 W, corresponding to 83% dissociation. Films deposited on p-Si, 10 cm from the open, downstream end of the plasma reactor, were analyzed by x-ray photoelectron spectroscopy. Between 10% and 40% CO{sub 2} or O{sub 2} addition to CH{sub 3}F, film deposition rates fell and O content in the films increased. Faster deposition rates in CH{sub 3}F/CO{sub 2} plasmas were ascribed mainly to a larger thermodynamic driving force to form solid carbon, compared with CH{sub 3}F/O{sub 2} plasmas. Oxygen content in the films increased with increasing CO{sub 2} or O{sub 2} addition, but for the same deposition rate, no substantial differences were observed in the composition of the films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Evidence for Adsorption of Chlorine Species on Iron (III)(Hydr)oxides in the Sheepbed Mudstone, Gale Crater, Mars

Ancient aquatic environments in Yellowknife Bay, Gale crater, Mars, could create favorable conditions for adsorption of chlorine compounds (perchlorate and chloride) on Fe (III) (hydr)oxides present in the Sheepbed mudstone, such as akaganeite and ferrihydrite. In this work, 5.2 mM ClO4− and 1.7 to 12 mM Cl− were adsorbed onto ferrihydrite and 5.2 mM ClO4− was adsorbed onto akaganeite at ultraacidic (pH 2–2.5), acidic (pH 3.8–4.5), and near‐neutral (pH 6.2–7.7) pH. Samples were characterized by evolved gas analysis and compared to the data collected for the Cumberland sample from the Sheepbed mudstone. Evolved gas analysis showed that ferrihydrite with 0.5–1 wt.% ClO4− adsorbed under ultraacidic and acidic conditions had a well‐resolved O2 peak at 306 °C due to the thermal decomposition of adsorbed ClO4−. All akaganeite samples with 0.5 wt.% adsorbed ClO4− had a weak peak at 312 °C tentatively assigned to decomposing perchlorate. Evolved gas analysis demonstrated that 0.5–2 wt.% Cl− adsorbed on ferrihydrite at ultraacidic and acidic pH was the main contributor to HCl evolved at >470 °C. Comparison with martian observations indicated that the temperature of the O2 peak originating from ClO4− adsorbed on ferrihydrite matched well with the thermal evolution of O2 from the Cumberland. Evolved HCl originating from Cl− adsorbed on ferrihydrite was within the temperature range of the high‐temperature HCl release from Cumberland (~770 °C). These observations suggest that ferrihydrite containing adsorbed ClO4− and Cl− could exist in the mudstone. Experimental results are consistent with adsorption at acidic pH < 4 environments through postdepositional water‐rock interactions of ferrihydrite with acid‐sulfate groundwater containing dissolved chloride and perchlorate.

T. S. Peretyazhko↗
DOE OSTI2021

Understanding the Correlation between Ga Speciation and Propane Dehydrogenation Activity on Ga/H-ZSM-5 Catalysts

H-ZSM-5 zeolite-supported Ga (Ga/H-ZSM-5) has been considered as a selective catalyst for nonoxidative propane dehydrogenation (PDH) for decades; however, the reaction mechanism remains a topic of considerable discussion. In particular, the correlation between various Ga species present on the catalyst at the reaction conditions and the PDH activity has yet to be established. In this work, intrinsic PDH rates and activation energies were determined on Ga + –H + pair sites and isolated Ga + sites on Ga/H-ZSM-5 samples with a wide range of Si/Al and Ga/Al ratios. Here, the turnover frequency on Ga + –H + pair sites in the PDH is higher than that of isolated Ga + sites by a factor of ~15. Experimental measurements combined with a dual-site model show the activation energy in the PDH on the Ga + –H + pair sites and isolated Ga + sites to be 90.8 ± 1.5 and 117 ± 4.7 kJ·mol –1 , respectively. These results demonstrate that Ga+–H+ pair sites are much more active in the PDH than isolated Ga + sites. The activation energy of GaH x decomposition to form H 2 was determined to be 40–60 kJ·mol –1 higher than that of the PDH on Ga species, suggesting that the GaH x decomposition is unlikely to be part of the PDH mechanism. Although both Brønsted acid and Ga sites interact with propane, Fourier transform infrared spectroscopy results provide strong evidence suggesting that the alkyl mechanism is more likely in the PDH on Ga/H-ZSM-5 catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Traditional Kinetic Monte Carlo (KMC) approaches, rooted in Gillespie’s stochastic simulation algorithm, become computationally demanding in systems with a large range of timescales. The goal of this work is to propose and study new adaptive lattice-KMC time integration strategies for spatially non-uniform systems. To that end, two novel adaptive tau-leaping methods and their corresponding time integration strategies are developed based on the idea of the “n-fold” direct KMC method. These strategies allow for the simultaneous execution of multiple reactions, advancing time by adaptively selected coarse increments. We present numerical experiments comparing the proposed methods with existing approaches in a catalytic surface kinetics application involving ammonia decomposition.

Bimolecular reactions↗
DOE OSTI2015

Influence of Pressure on Physical Property of Ammonia Borane and its Re-hydrogenation

The project systematically studied the high pressure behavior of ammonia borane and its derivative lithium amidoborane. Phase transitions in these materials are investigated in the pressure range up to 20 GPa and temperature range from 80 K to 400K. A number of new phase transitions are discovered in this pressure and temperature range including a second order transformation at 5 GPa and a first order transformation at 12 GPa at room temperature, and four new transitions at high pressure and low temperatures. The Clapeyron slopes for both pressure-induce tetragonal (I4mm) phase to orthorhombic (Cmc21) phase and temperature-induce tetragonal (I4mm) phase to orthorhombic (Pmn21) phase are determined to be positive, indicating these phase transitions are exothermic. This result demonstrates that the high pressure orthorhombic phase of ammonia borane has lower enthalpy than that of tetragonal phase at ambient conditions. If we assume decomposition from the orthorhombic phase yields the same products as that from the tetragonal phase, the decomposition of the orthorhombic phase will be less exothermic. Therefore rehydrogenation from the decomposed product into the orthorhombic phase at high pressure may become easier. The project also studied the influences of nanoconfinement on the phase transitions. Comparative study using Raman spectroscopy indicates that the temperature induced I4mm to Pmn21 transition is suppressed from 217 K to 195 K when the sample is confined in SBA15 (7-9 nm pore size). When the pore size is reduced from 7-9 nm to 3-4 nm, this transition is totally suppressed in the temperature down to 80 K. A similar influence of the nanoconfiement on pressure induced phase transitions is also observed using Raman spectroscopy. The phase boundary between the I4mm phase and high pressure Cmc21 phase at ambient temperature shifts from 0.9 GPa to 0.5 GPa; and that between the Cmc21 phase and higher pressure P21 phase shifts from 10.2 GPa to 9.7 GPa.

08 HYDROGEN↗
DOE OSTI2017

Combustion energy frontier research center (CEFRC) final report (August 1, 2009 – July 31, 2016)

The Combustion Energy Frontier Research Center (CEFRC) was established to tackle the single overarching grand challenge of energy sustainability, energy security and global warming: to develop a “validated, predictive, multi-scale, combustion modeling capability to optimize the design and operation of evolving fuels in advanced engines for transportation applications,” as identified in the DOE report on “Basic Energy Needs for Clean and Efficient Combustion of 21st Century Transportation Fuels”. The challenge is particularly daunting since energy conversion efficiencies and exhaust emissions are governed by coupled chemical and transport processes at multiple length scales ranging from electron excitation to molecular rearrangements to nanoscale particulate formation to turbulent fuel/air mixing. To tackle this challenge, the CEFRC assembled a world-class team of 15 principal investigators, with the objectives to: 1) develop and test theoretical models to predict elementary reaction rates, molecule thermalization rates, chemical bond dissociation energies, and nonequilibrium transport properties using quantum chemistry calculations that account for strong electron correlation and multiple electronic potential energy surfaces; 2) develop automated kinetic mechanism generation, reduction, and error control methods for predicting alternative fuel including biofuel oxidation, fuel droplet decomposition, and NOx and particulate formation; 3) validate and improve the predictions of these models by measuring ignition delay times, species profiles, flame structures, burning limits, turbulence-kinetic coupling, and NOx and soot emissions at high-pressures and near-limit conditions, by using advanced experimental diagnostic techniques including multiple laser techniques, molecular beam sampling and synchrotron photoionization, and by conducting the measurements in high-pressure shock tubes, jet-stirred and flow reactors, flame bombs, counterflow flames, and advanced-design rapid compression ignition instruments; and 4) develop a suite of validated petascale high-fidelity simulation and modeling capabilities to understand and predict chemistry-turbulence-radiation coupling for new fuels in new regimes, including the high pressure, low-temperature combustion in advanced engine and turbine designs, and 5) establish a knowledge highway between researchers and engineers in academia, national laboratories, and industry to facilitate the dissemination and exchange of knowledge on national and international levels, and enrich the talent pool and capabilities of the next generation of combustion scientists and engineers. The technical activities of the CEFRC were conducted through three Disciplinary Working Groups – Chemistry Theory, Experiment and Mechanism, and Reacting Flows, which coordinated the Center’s research on the development of combustion chemistry of Foundation Fuels (C0–C4 hydrocarbons), Alcohols, and Biodiesel through three corresponding Mechanism Thrust Groups. Such a two-dimensional coordinated and tightly interwoven research structure has been proven to be highly effective in assuring the interplay between the developments of the fundamentals of combustion science and the utilization of the various categories of fuels. The Center has accomplished the above goals over the five year period (August 1, 2009 – July 31, 2014) with appropriated funding, followed by two additional no-cost-extension (NCE) years. The research results are documented in 230 journal publications, with six legacy review papers on the study of combustion chemistry using shock tubes, flow reactors, rapid compression machines, and flames, on uncertainty quantification, and on theoretical reaction dynamics and chemical modeling of combustion. A robust outreach program complemented these PI-led research activities, consisting of: 1) a roving post-doc program comprised of a corps of Center-appointed, co- or multi-sponsored post-doctoral fellows with rotating assignments to conduct seed projects initiated by at least two PIs, in residence with these sponsoring PIs, to rapidly pursue new and high-risk, high-payoff interdisciplinary ideas; 2) an annual summer school on combustion heavily attended (~200) by senior graduate students and practicing researchers covering advanced topics on chemical kinetics, fluid mechanics, turbulent combustion, engine combustion, new technologies, etc.; 3) a robust open web-site providing Center and community information as well as the lecture videos and notes of the summer school; and 4) widely distributed biannual newsletters.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1994

Global-scale modes of surface temperature variability on interannual to century timescales

Using 100 years of global temperature anomaly data, we have performed a singluar value decomposition of temperature variations in narrow frequency bands to isolate coherent spatio-temporal modes of global climate variability. Statistical significance is determined from confidence limits obtained by Monte Carlo simulations. Secular variance is dominated by a globally coherent trend; with nearly all grid points warming in phase at varying amplitude. A smaller, but significant, share of the secular variance corresponds to a pattern dominated by warming and subsequent cooling in the high latitude North Atlantic with a roughly centennial timescale. Spatial patterns associated with significant peaks in variance within a broad period range from 2.8 to 5.7 years exhibit characteristic El Nino-Southern Oscillation (ENSO) patterns. A recent transition to a regime of higher ENSO frequency is suggested by our analysis. An interdecadal mode in the 15-to-18 years period and a mode centered at 7-to-8 years period both exhibit predominantly a North Atlantic Oscillation (NAO) temperature pattern. A potentially significant decadal mode centered on 11-to-12 years period also exhibits an NAO temperature pattern and may be modulated by the century-scale North Atlantic variability.

Mann, Michael E.↗
NASA NTRSDate not supplied

TPSAS-NF1676L-29139-DND

The Arctic has been warming at a rate outpacing globally-averaged warming by 2-3 times, a phenomenon known as "Arctic Amplification" (AA). AA is evident in observations of Arctic surface temperature over the last century as well as in model predictions. The accuracy of model predictions is crucial to determine our response to climate change, as Arctic changes have consequences for the atmospheric circulation, sea level rise, and the carbon cycle. Unfortunately, models show a wide range of possible futures and intermodel spread in projections of Arctic temperature is larger than for any other region: a 2°C global temperature increase- the limit set by the Paris Climate Agreement- would lead to an Arctic temperature change between 3-7°C according to Coupled Model Intercomparison 5 (CMIP5) models. This intermodel spread represents a key deficiency in the understanding of Arctic feedback processes and how changes in various physical parameters (e.g. sea ice cover, clouds, heat transport and surface fluxes) affect the temperature response. Using a process-oriented decomposition of the simulate Arctic surface energy budget, we attribute the largest contribution to the CMIP5 intermodel spead in projected Arctic warming to the Barents-Kara Sea region. Our results reveal that the increasing seasonal fluxing of ocean heat content is a significant part of the intermodel spread in AA and relates strongly to change in surface turbulent fluxes. Our results indicate that if we are to significantly reduce the intermodel spread in projected AA we must focus on understanding the behavior and physical processes that drive surface energy flows in the B-K sea region.

Patrick Taylor↗
DOE OSTI2020

Collaborative Research: Natural Organic Matter and Microbial Controls on Mobilization/Immobilization of I and Pu in Soils and Waters Affected by Radionuclide Releases in USA and Japan

In this project, the relationship between natural organic matter (NOM) and two radioactive elements that are relevant to nuclear waste disposal were studied: Plutonium (Pu) and Iodine. The human and environmental risks associated with Pu stem mainly from the very long half-lives of several of its isotopes ( 238 Pu, 88 yr; 239 Pu, 24,100 yr; 240 Pu, 6560 yr) and its radiotoxicity. Understanding Pu biogeochemical behavior in both near-field (>10-11M) and far-field scales (<10-11M) is imperative to the development of approaches for reprocessing Pu, remediation of Pu contamination and accurate assessment of risks posed by disposal practices for Pu-bearing wastes. The environmental mobility of Pu can be affected by redox potential, pH, adsorption, precipitation, complexation, colloid formation, and microbial activity, of which the first characteristic has the most profound influence. Numerous studies have shown high affinity of Pu towards NOM, as well as to mineral phases. NOM is ubiquitous in the environment, e.g., both fulvic and humic acids are able to reduce Pu(V,VI) to Pu(IV) and the redox potential of NOM is positively related to the abundance of phenolic/acidic OH groups. NOM can either facilitate or limit actinide migration, depending on specific biogeochemical conditions including pH, mineral and organic matter characteristics, etc. The other radionuclide of interest is radioiodine ( 129 I). 129I is a major by-product of nuclear fission and of serious concern to the Department of Energy (DOE) as it is among the top risk drivers at existing and potential radiowaste-contaminated sites. The risk of 129 I stems largely from its high bioconcentration factor (90% of the body’s iodine is accumulated in the thyroid), a high inventory at source terms, a very long-half life (16M years), and rapid mobility in the subsurface environment. As a consequence, 129 I has the lowest drinking water standard (1 pCi/L) among all radionuclides in the Federal Register. With a novel and sensitive gas chromatography-mass spectrometry (GC-MS) method developed in our lab, it is possible to quickly and simultaneously determine the distribution of 129 I and stable 127 I forms in environments, as low as 2 pCi/L for 129 I. This method was subsequently validated using accelerator mass spectroscopy, AMS. IO 3 - and organo-I were determined as major species in the groundwater of SRS and the Hanford Site, contrary to thermodynamic predictions that I- should be the dominant species at these sites. Mobility of 129 I was also demonstrated to depend greatly on the I species and its concentration, sediment pH, and redox state, with times to achieve equilibrium taking up to 12 weeks. Along the groundwater pathway in the F-Area of SRS, 129 I- supplied from the seepage basins was transformed to 129 IO 3 - and organo- 129 I with increasing iodine sediment sorption, causing the lower total 127 I and 129 I concentrations along the gradient transect of the waste plume. By contrast, groundwater 129 I concentrations in the wetlands (as high as 1617.3 pCi/L) were greatly elevated with respect to the source term (159.3 pCi/L). While the NOM promoted the uptake of 129 I to the wetland sediment, it also promoted the formation of soluble organic fraction. A small fraction of NOM that is bound to iodine can behave as a mobile organo-I source. Iodide was enzymatically incorporated into NOM, whereas both iodide and iodate were abiotically bound to NOM, under certain conditions. Iodate removal from the mobile aqueous phase can also occur through incorporation into carbonate (e.g., at the Hanford Site, USA). Thus immobilization and re-mobilization of iodine species were influenced by pH, Eh and the presence of NOM and metal oxides, which adds to the complexity of site remediation action. A ground-breaking result was to elucidate the products (i.e. organo-iodine moieties formed via enzymatic and non-enzymatic processes) at the molecular level by nuclear magnetic resonance (NMR) and electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI-FTICRMS). We found that iodine-NOM interactions may be influenced by NOM hydrophobic aliphatic moieties. From the perspective of ESI-FTICRMS, organo-iodine formulas were ascribed to the groups of unsaturated hydrocarbons, lignins and proteins. Iodate is likely abiotically reduced to reactive iodine species by lignin- and tannin-like compounds or carboxylic-rich alicyclic molecules (CRAM). We also investigated microbial mechanisms in iodine incorporation into NOM. We established that soil bacteria isolated from F-Area of SRS did not accumulate significant amounts of I- (0.2-2%). Intracellular uptake of I- decreases with increasing pH when pH ranged from 4 to 6. In contrast, 44 out of 84 strains isolated from the F-Area of SRS can transform I- to IO 3 - and organo-iodine. In some cases, oxidation was facilitated in the presence of H 2 O 2 . Microbes can also excrete organic acids that enhance I- oxidation by lowering the ambient pH and reacting with H 2 O 2 to form peroxy carboxylic acids. At lower pH values (≤5), H 2 O 2 hydrolysis was the driving force for iodide-oxidation; whereas, at pH ≥ 6, spontaneous decomposition of peroxy carboxylic acids, originating from H 2 O 2 and organic acids were the primary cause of iodide oxidation. Lastly, it was determined that microbial processes involved in Mn (II) are capable of directly oxidizing I- via enzymatic catalysis (i.e., multicopper oxidases), or indirectly through the formation of reactive oxygen species (ROS) and/or biogenic manganese oxides. ROS-mediated oxidation of I- was found to predominate at pH >5, whereas the enzymatic and Mn oxide pathways were more active at pH < 5. Together, this project has resulted in 9 publications in high-impact journals, and the training of 1 Ph.D and 4 undergraduate students.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

High-Speed Schlieren Analysis of Retropropulsion Jet in Mach 10 Flow

High-speed schlieren imaging of a 5-in.-diam, 70° sphere-cone model with a single centerline 15° half-angle nozzle was performed in a Mach 10 flow. Image sequences captured at 100 kHz were obtained with the nozzle plugged (fully blunted model), no nozzle flow, and with nozzle flow over a range of supply pressures. The freestream unit Reynolds number was kept constant for all runs at3.38×106m−1. Time-average information pertaining to the location, width, and stand-off distance of the bow shock, interface, terminal shock, and triple point as a function of jet pressure ratio are presented based on analysis of covariance images from each run. Measurement of jet plume boundary shape as a function of jet pressure ratio is also presented. Analyses of frequency content associated with the jet structure are shown, as are results of the proper orthogonal decomposition of these data. For all runs with nozzle flow, a dominant fundamental frequency of 2 kHz was observed. Finally, a discussion of bow shock unsteadiness resulting from interaction with freestream disturbances for the blunted and no nozzle flow is provided, as is a discussion on the formation of weak waves emanating from the bow shock resulting from this interaction.

Brett F Bathel↗
NASA NTRS1986

Numerical difficulties associated with using equality constraints to achieve multi-level decomposition in structural optimization

There has been recent interest in multidisciplinary multilevel optimization applied to large engineering systems. The usual approach is to divide the system into a hierarchy of subsystems with ever increasing detail in the analysis focus. Equality constraints are usually placed on various design quantities at every successive level to ensure consistency between levels. In many previous applications these equality constraints were eliminated by reducing the number of design variables. In complex systems this may not be possible and these equality constraints may have to be retained in the optimization process. In this paper the impact of such a retention is examined for a simple portal frame problem. It is shown that the equality constraints introduce numerical difficulties, and that the numerical solution becomes very sensitive to optimization parameters for a wide range of optimization algorithms.

Thareja, R.↗
DOE OSTI2018

Localization of gravitino field on branes

In this paper, we investigate the localization of a bulk gravitino field on the scalar-tensor branes and compare the result with that in the Randall–Sundrum-1 (RS1) model. The coupled chiral equations for the Kaluza–Klein (KK) modes of the gravitino field are obtained by fixing the gauge Ψ{sub 5}=0 and using the chiral KK decompositions. It is shown that, in the RS1 model for the left- and right-handed zero modes of the gravitino field, only one of them can be localized near one brane. For the massive modes, both chiral modes survive and the lower KK modes are localized near the IR brane from the four-dimensional physical coordinate point of view. However, for the scalar-tensor brane model, the localization of the gravitino chiral zero modes depends on the coupling parameter λ, and they will be not localized around anyone brane within a certain range of the parameter λ, which is quite different from the RS1 model. Furthermore, we also give the corresponding mass spectra of the massive KK gravitinos in the scalar-tensor model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

A GALACTIC WEIGH-IN: MASS MODELS OF SINGS GALAXIES USING CHEMO-SPECTROPHOTOMETRIC GALACTIC EVOLUTION MODELS

The baryonic mass-to-light ratio (Y{sub *}) used to perform the photometry-to-mass conversion has a tremendous influence on the measurement of the baryonic content and distribution as well as on the determination of the dark halo parameters. Since numerous clues hint at an inside-out formation process for galaxies, a radius-dependant Y{sub *} is needed to physically represent the radially varying stellar population. In this article, we use chemo-spectrophotometric galactic evolution (CSPE) models to determine Y{sub *} for a wide range of masses and sizes in the scenario of an inside-out formation process by gas accretion. We apply our method to a SINGS subsample of 10 spiral and dwarf galaxies with photometric coverage ranging from the UV to the mid-IR. The CSPE models prove to be a good tool for weighting the different photometric bands in order to obtain consistent stellar disk masses regardless of the spectral band used. On the other hand, we show that the color index versus Y{sub *} relation is an imperfect tool for assigning masses to young stellar populations because of the degeneracy affecting Y{sub *} in all bands at low color index. The disks resulting from our analysis are compatible with the maximum disk hypothesis provided that an adequate bulge/disk decomposition is performed and that the correction for the presence of a bar is not neglected since bars disturb the internal disk kinematics. Disk-mass models including Y{sub *} as a free parameter as well as models using our physically motivated, radially varying Y{sub *} are presented and discussed for each galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Understanding and Overcoming Water-induced Interfacial Degradation in Si Modules (Final Technical Report)

Moisture ingress is an established issue for photovoltaic module durability. Durability studies probing moisture effects typically evaluate performance losses at the module level, attributing global power losses to the overall humidity condition of the test environment while leaving local module behavior unknown. This project successfully develops an in situ short-wave infrared probe of moisture content in PV modules with demonstrated detection limits better than 100 ppm in EVA-encapsulated Al-BSF and PERC architectures (66 µg/cm3) and applicability across the range of terrestrial conditions. Combining this optical moisture quantification method (water reflectometry detection, WaRD) with peel testing of interfaces, biased photoluminescence imaging of performance, and first principles computation, we correlate module moisture content and cell performance over the course of accelerated damp heat tests. By performing multi-level humidity and thermal accelerated testing over thousands of hours (0, 65 and 85% RH and 25, 65, and 85°C), we are able to attribute effects of individual environmental stresses and the dependence on module architecture. Using first-principles computational chemistry, we find that the decomposition of EVA to acetic acid (Norrish II) is thermodynamically preferred over a pathway to acetaldehyde (Norrish I), elucidating the underlying chemistry of encapsulant degradation. We also find it is likely that water segregates to the stable interfaces of the cell, especially the SiNx/EVA interface. We find that moisture is strongly correlated with reduction in adhesion at the interfaces of the cells, particularly at Ag fingers. We show uniquely that the peel strength required to delaminate the encapsulant from the front of the cell depends not only on the exposure to a high heat and humid environment, but also to the moisture content during the mechanical testing, indicating an important interaction between when mechanical stresses are faced in terms of the moisture content of the module and its durability. We find that the background sheet resistance (that is, the sheet resistance rise not attributable to finger interruptions or cracks) is substantially higher in the backsheet mini-modules vs glass-glass packages when humidity and temperature are faced. This increase in power loss due to the background resistance increase over time in damp heat in glass-backsheet modules resulted in ~3-4% larger decrease in relative PCE compared to glass-glass modules. In glass-backsheet modules, the effect of the moisture dose alone is comparable or greater than that of the combined temperature and water term, suggesting that glass-backsheet modules are overall more susceptible to moisture induced performance loss. Finally, we show that thin film PV modules are amenable to WaRD measurement, based on the ability to detect moisture in POE encapsulants or in the cell stack itself. The ease of WaRD measurement and its few requirements on the bill of materials should enable broad applicability of this technique for studying the effects of moisture in PV.

14 SOLAR ENERGY↗
NASA NTRS2009

Three-dimensional Finite Element Formulation and Scalable Domain Decomposition for High Fidelity Rotor Dynamic Analysis

This paper has two objectives. The first objective is to formulate a 3-dimensional Finite Element Model for the dynamic analysis of helicopter rotor blades. The second objective is to implement and analyze a dual-primal iterative substructuring based Krylov solver, that is parallel and scalable, for the solution of the 3-D FEM analysis. The numerical and parallel scalability of the solver is studied using two prototype problems - one for ideal hover (symmetric) and one for a transient forward flight (non-symmetric) - both carried out on up to 48 processors. In both hover and forward flight conditions, a perfect linear speed-up is observed, for a given problem size, up to the point of substructure optimality. Substructure optimality and the linear parallel speed-up range are both shown to depend on the problem size as well as on the selection of the coarse problem. With a larger problem size, linear speed-up is restored up to the new substructure optimality. The solver also scales with problem size - even though this conclusion is premature given the small prototype grids considered in this study.

Datta, Anubhav↗
DOE OSTI2016

A Visible-Light-Active Heterojunction with Enhanced Photocatalytic Hydrogen Generation

A visible-light-active carbon nitride (CN)/strontium pyroniobate (SNO) heterojunction photocatalyst was fabricated by deposition of CN over hydrothermally synthesized SNO nanoplates by a simple thermal decomposition process. The microscopic study revealed that nanosheets of CN were anchored to the surface of SNO resulting in an intimate contact between the two semiconductors. Diffuse reflectance UV/Vis spectra show that the resulting CN/SNO heterojunction possesses intense absorption in the visible region. The structural and spectral properties endowed the CN/SNO heterojunction with remarkably enhanced photocatalytic activity. Specifically, the photocatalytic hydrogen evolution rate per mole of CN was found to be 11 times higher for the CN/SNO composite compared to pristine CN. The results clearly show that the composite photocatalyst not only extends the light absorption range of SNO but also restricts photogenerated charge-carrier recombination, resulting in significant enhancement in photocatalytic activity compared to pristine CN. The relative band positions of the composite allow the photogenerated electrons in the conduction band of CN to migrate to that of SNO. This kind of charge migration and separation leads to the reduction in the overall recombination rate of photogenerated charge carriers, which is regarded as one of the key factors for the enhanced activity. In conclusion, a plausible mechanism for the enhanced photocatalytic activity of the heterostructured composite is proposed based on observed activity, photoluminescence, time-resolved fluorescence emission decay, electrochemical impedance spectroscopy, and band position calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Synthesis of homogeneous Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} compound using a mirror furnace method

Graphical abstract: X-ray diffraction pattern indexing of Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} powder sample obtained by mirror furnace method after thermal treatment. Highlights: Black-Right-Pointing-Pointer A homogenous compound Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} has been synthesized for the first time by a mirror furnace method. Black-Right-Pointing-Pointer Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} powder sample is perfectly homogenous, confirmed by X-ray diffraction, Raman spectroscopy and EDS technique. Black-Right-Pointing-Pointer The thermal treatment of Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} powder sample can increase their average grain sizes. -- Abstract: A new synthesis method using melting zone technique via the double mirror furnace around 1600 Degree-Sign C is used to obtain homogenous brownmillerite compounds Ca{sub 1-x}Sr{sub x}FeO{sub 2.5+{delta}} in the range 0.3 {<=} x {<=} 0.7. These compounds play important role in understanding the mystery of the oxygen diffusion in the perovskite-related oxides. We have successfully solved the miscibility gap problem by synthesizing a good quality of homogenous powder samples of Ca{sub 0.5}Sr{sub 0.5}FeO{sub 2.5+{delta}} compound. Our result was confirmed by X-rays diffraction, Raman spectroscopy and energy dispersive spectroscopy analysis. Thermal treatment was also applied until 800 Degree-Sign C under vacuum to confirm again the homogeneity of powder samples, improve its quality and show that no decomposition or return to form Ca- and Sr-enriched microdomains takes place as a result of phase separation.

36 MATERIALS SCIENCE↗