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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Study of an unrefined humate solution as a possible remediation method for groundwater contamination - 15698

Savannah River Site (SRS) was one of the major nuclear processing facilities in the U.S. where plutonium was produced during the Cold War. Approximately 1.8 billion gallons of low level acidic waste solution containing radionuclides and dissolved metals were discharged to a series of unlined seepage basins at the F/H Area. Uranium is a key contaminant of concern in the basin's groundwater. It is migrating into the groundwater creating an acidic plume with a pH between 3-5.5. Groundwater Actions: The pump-and-treat water treatment unit was designed and built in 1997 to remove metals and radionuclides. In 2004 a hybrid funnel-and-gate system was constructed to create a treatment zone in which the acidic nature of the contaminated sediments could be reversed. Huma-K is an organic fertilizer that comes from the alkaline extraction of leonardite (a low-rank coal). Huma-K has a high content of humic substances which consist of complex organic compounds formed by the decomposition of plant and animal tissue. The objective of this study is to determine if a low cost unrefined humate solution (Huma-K) can be used to facilitate uranium adsorption to control its mobility in acidic groundwater. This study can assist in evaluating whether Huma-K can be used as an in situ amendment for the remediation of groundwater contaminated with uranium. Sediments from FAW-1 70-90 ft were used in this experiment. Sediments were disaggregated and sieved to a particle size of . 2 mm. Concentrations in the range 10-500 ppm were tested. Once all the components were added, pH was adjusted to 4. Samples were vortex mixed and placed on a shaker table at 100 RPM for a period of 24 hours in order to reach the adsorption equilibrium. Once the adsorption equilibrate was reached, samples were centrifuged at 2700 RPM to separate the liquid and the solid phase. The liquid fraction was analyzed using a Thermo Scientific Genesys 10S UV-Vis spectrophotometer. The same experimental design was used as explained above. A known concentration of Huma-K was used to study the pH effect on the sorption process. pH values were measured at the beginning and at the end of the experiment. Spectra of Huma-K show a featureless character. Absorbance of light increases as the wavelength is decreased. Measurements were done at 254 nm due to the presence of aromatic rings. Apparently there are two sorption processes. The first one follows the same trend as the Langmuir isotherm up to 250 ppm. The second sorption process occurs after all the binding sites in the sediments have been occupied. Precipitation decreases as the pH is increased. Based on the sorption isotherm, humic substances apparently bind first to the binding sites of the sediments particles. Once all the binding sites have been occupied, other sorption processes may start to dominate. Sorption is affected by pH. Higher sorption is seen at low pH values. Increased precipitation at low pH values is probably due to the neutralization of surface charges of humic molecules making them agglomerate.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Unveiling the structure of barred galaxies at 3.6 μm with the Spitzer survey of stellar structure in galaxies (S{sup 4}G). I. Disk breaks

We have performed two-dimensional multicomponent decomposition of 144 local barred spiral galaxies using 3.6 μm images from the Spitzer Survey of Stellar Structure in Galaxies. Our model fit includes up to four components (bulge, disk, bar, and a point source) and, most importantly, takes into account disk breaks. We find that ignoring the disk break and using a single disk scale length in the model fit for Type II (down-bending) disk galaxies can lead to differences of 40% in the disk scale length, 10% in bulge-to-total luminosity ratio (B/T), and 25% in bar-to-total luminosity ratios. We find that for galaxies with B/T ≥ 0.1, the break radius to bar radius, r {sub br}/R {sub bar}, varies between 1 and 3, but as a function of B/T the ratio remains roughly constant. This suggests that in bulge-dominated galaxies the disk break is likely related to the outer Lindblad resonance of the bar and thus moves outward as the bar grows. For galaxies with small bulges, B/T < 0.1, r {sub br}/R {sub bar} spans a wide range from 1 to 6. This suggests that the mechanism that produces the break in these galaxies may be different from that in galaxies with more massive bulges. Consistent with previous studies, we conclude that disk breaks in galaxies with small bulges may originate from bar resonances that may be also coupled with the spiral arms, or be related to star formation thresholds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Synergetic Interactions between Uranium, Humic Acid, Silica Colloids and SRS Sediments at Variable pH - 16524

The Savannah River Site (SRS) was constructed during the 1950's and became one of the major producers of plutonium for the United States during the Cold War. During its production life, the F/H Area Seepage Basins received approximately 1.8 billion gallons of acidic waste containing radionuclides and dissolved heavy metals. This led to the creation of a highly contaminated groundwater plume with uranium (VI) as a key contaminant of concern within the plume. Now, as a designated hazardous waste management facility, the main activities taking place at the site are nuclear storage and remediation of contaminated soil and groundwater from radionuclides. Humic substances (HS) are major components of soil organic matter having the ability to influence migration behavior and fate of heavy metals and are being investigated for potential use in environmental remediation at SRS. Essentially, HS are polyfunctional organic macromolecules formed by the chemo-microbiological decomposition of biomass or dead organic matter. HS are able to interact with both metal ions and organic compounds based on solubility. Humic acid (HA) represents the fraction of HS soluble at pH greater than 3.5. HA carries a large number of functional groups, provides an important function in ion exchange and is a metal complexing ligand with a high complexation capacity. Silica is the term applied to solid forms with the stoichiometric composition of SiO{sub 2}. The colloidal silica used in this work is amorphous and non-porous in suspension; silica's net surface charge for pH values higher than 3 is negative, due to the isoelectric point being 1.5 - 2.5. Humic acid has been previously used in remediation techniques and silica is found naturally in the soil. This investigation studied the synergistic interactions between four key components: U(VI), humic acid (HA), colloidal silica and SRS sediment under varying pH conditions ranging from 3 to 8. Multi-component batch systems were constructed to effectively analyze the removal of U(VI). The batches were pH adjusted, left to equilibrate for a minimum of 48 hours on a shaker, and then centrifuged. A set of samples, filtered to remove any colloids in suspension, and a set of unfiltered samples were analyzed. For the samples at acidic pH, the uranyl cation is the dominant species; with increasing pH, the mononuclear and polynuclear hydrolyzed uranyl ions become dominant based on speciation modeling. In filtered samples, uranium removal is highest at low pH with the negatively charged moieties of HA readily binding to the uranyl cation. Percent removal of U(VI) steadily decreased with an increase in pH and then remained comparable at a neutral/alkaline pH with the change in uranyl speciation. The percentage of colloidal silica removal was observed to be approximately 80% for both sediment- and non-sediment-bearing samples. As the pH increased, the silica removal in the non-sediment set showed a slight decrease and was in the range of 70% - 75%. Uranium removal in the unfiltered samples showed similar trends as compared to the filtered samples; however, the removal of uranium in the unfiltered samples was slightly lower compared to the filtered samples. Colloidal silica removal in non-sediment-bearing batches showed a decline with increasing pH, from 90% to 50%; conversely, the silica removal remained constant for the sediment-bearing batches at approximately 60%. Colloidal silica does not seem to have a significant effect on the removal of U(VI) before filtration due to U(VI) bound to colloidal silica remaining in suspension. The presence of humic acid, silica colloids, and SRS sediment was shown to synergistically effect the removal of U(VI). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Microstructure and mechanical properties of a novel rapidly solidified, high-temperature Al-alloy

Rapid solidification (RS) processing, as a production method, offers a variety of unique properties based on far-from-equilibrium microstructures obtained through rapid cooling rates. In this study, we seek to investigate the microstructures and properties of a novel Al-alloy specifically designed for high temperature mechanical stability. Synthesis of, AlFe{sub 11.4}Si{sub 1.8}V{sub 1.6}Mn{sub 0.9} (wt.%), was performed by two approaches: rotating cup atomization (“shot”) and melt spinning (“flake”). These methods were chosen because of their ability to produce alloys with tailored microstructures due to their inherent differences in cooling rate. The as-solidified precursor materials were microstructurally characterized with electron microscopy. The results show that the higher cooling rate flake material exhibited the formation of nanocrystalline regions as well additional phase morphologies not seen in the shot material. Secondary dendritic branching in the flake material was on the order of 0.1–0.25 μm whereas branching in the shot material was 0.5–1.0 μm. Consolidated and extruded material from both precursor materials was mechanically evaluated at both ambient and high (300 °C) temperature. The consolidated RS flake material is shown to exhibit higher strengths than the shot material. The ultimate tensile strength of the melt spun flake was reported as 544.2 MPa at room temperature and 298.0 MPa at 300 °C. These results forecast the ability to design alloys and processing approaches with unique non-equilibrium microstructures with robust mechanical properties at elevated temperatures. - Highlights: • A novel alloy, AlFe{sub 11.4}Si{sub 1.8}V{sub 1.6}Mn{sub 0.9} was fabricated by rapid solidification. • Room temperature yield strength exceeded 500 MPa. • Elevated temperature (300 °C) yield strength exceeded 275 MPa. • Forging, after extrusion of the alloy resulted in microstructural coarsening. • Decreased strength and ductility was identified as a result of forging.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics

The heats of formation of carbonate, bicarbonate and bicarbonate/hydroxide metal complexes and hydrated versions these complexes of Mg 2+ , Ca 2+ , Fe 2+ , and Cd 2+ are predicted from atomization energies using correlated molecular orbital theory at the CCSD(T) level extrapolated to the complete basis set limit following the Feller-Peterson-Dixon (FPD) approach. Using the calculated gas phase values and the available experimental solid state values, the cohesive energies of selected minerals were calculated. The gas phase decomposition energies into MO, CO 2 and H 2 O follow the order Mg ~ Ca > Cd ~ Fe, and correlate with the hardness of the metal +2 ions. Gas phase hydration energies show that the order is Mg > Fe > Ca ~ Cd. There are a number of bulk hydrated Mg and Ca complexes that occur as minerals but there are few if any for Fe and Cd, suggesting that a number of factors are important in determining the stability of the bulk mineral hydrates. The FPD heats of formation were used to benchmark a range of density functional theory exchange-correlation functionals, including those commonly used in solid state mineral calculations. None of the functionals provided chemical accuracy agreement (± 1 kcal/mol) with the FPD results The best functionals are ωB97X and ωB97X-D with mean average unsigned errors of 10 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Thermophysical Properties and Corrosion Characterization of Low Cost Lithium Containing Nitrate Salts Produced in Northern Chile for Thermal Energy Storage

In recent years, lithium containing salts have been studied for thermal energy storage (TES) systems applications, because of their optimal thermophysical properties. In solar power plants, lithium is seen as a way to improve the properties of molten salts used today. Lithium nitrate is a good candidate for sensible heat storage, due to its ability to increase the salt mixture's working temperature range. In the present research, thermophysical properties characterization of lithium nitrate containing salts, produced in Chile, have been carried out. Corrosion evaluations of carbon and low chromium steels were performed at 390 degrees C for 1000 hours. Thermophysical properties of the salt mixtures, such as thermal stability and heat capacity, were measured before and after corrosion tests. Chemical composition of the salts was also determined and an estimation of Chilean production costs is reported. Results showed that purity, thermal stability and heat capacity of the salts were reduced, caused by partial thermal decomposition and incorporation of corrosion products from the steel.

14 SOLAR ENERGY↗
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.↗