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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Synthesis and structural characterization of 2,2’-bipyridine zinc formate: Analysis of formate bonding and hydrosilylation of CO 2 and carbonyl compounds

The zinc formate compound (bipy)Zn(O 2 CH) 2 is obtained via the reaction of Zn(O 2 CH) 2 with 2,2’-bipyridine (bipy). In addition, (bipy)Zn(O 2 CH) 2 may be formed from zinc hydride via addition of bipy followed by addition of (i) HCO 2 H and (ii) CO 2 . The molecular structure of (bipy)Zn(O 2 CH) 2 has been determined by X-ray diffraction, thereby demonstrating that it exists as a monomeric species with a distorted tetrahedral zinc center and monodentate formate ligands. Analysis of the bonding within the formate ligand indicates that the zinc–formate moiety is not best represented by a Zn–O–C(=O)H resonance structure, but instead possesses a significant ionic component that reduces the C=O bond order and increases the C–O bond order. The formate compound (bipy)Zn(O 2 CH) 2 participates in hydrosilylation transformations involving CO 2 and carbonyl compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Electrochemical Methods for Assessing Kinetic Factors in the Reduction of CO 2 to Formate: Implications for Improving Electrocatalyst Design

hermochemical insights are often employed in the rationalization of reactivity and in the design of electrocatalysts for CO 2 reduction reactions targeting C–H bond-containing products. This work identifies experimental methods for assessing kinetic aspects of reactivity. These methods are illustrated using [Fe 4 N(CO) 12 ] - , which produces formate from CO 2 at -1.2 V versus SCE in either a MeCN/H 2 O solvent (95:5) or pH 6.5 buffered water. Elementary rates for each reaction step are identified along with the rate-determining step (RDS) as C–H bond formation. Transition state kinetics were determined from an Eyring analysis for the rate-determining C–H bond formation step using temperature-dependent electrochemical measurements. A lower measured Δ G ‡ (298 K, 12.3 ± 0.1 kcal mol –1 ) in a pH 6.5 aqueous solution, compared with a Δ G ‡ (298 K) of 15.0 ± 0.1 kcal mol –1 in a MeCN/H 2 O solvent (95:5), correlates with faster observed reaction rates and provides a kinetic rationalization for the solvent-dependent chemistry. Taken together, the experimentally determined kinetic insights highlight that enhancement of the local concentration of CO 2 at catalyst–hydride sites should be a primary focus of ongoing catalyst design. This will both enhance reaction rates and increase selectivity for C–H bond formation over competing H–H bond formation, because that step is fast in H 2 evolution reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

New Particle Formation and Growth in an Isoprene-Dominated Ozark Forest: From Sub-5 nm to CCN-Active Sizes

Particle Investigations at a Northern Ozarks Tower: NOx, Oxidant, Isoprene Research (PINOT-NOIR) were conducted in a Missouri forest dominated by isoprene emissions, from May to October 2012. This study presents results of new particle formation (NPF) and the growth of new particles to cloud condensation nuclei (CCN)-active sizes (~100 nm) observed from this field campaign. The measured sub-5 nm particles were up to ~20000 cm-3 during a typical NPF event. Nucleation rates J1 were relatively high (11.0±10.6 cm-3s-1), and one order of magnitude higher than formation rates of 5 nm particles (J5). Sub-5 nm particle events were observed on 64% of the measurement days, with a high preference in biogenic volatile organic compounds (BVOCs)- and SO2-poor northwesterly (90%) air masses than in BVOCs-rich southerly air masses (13%). About 80% of sub-5 nm particle events led to the further growth. While high temperatures and high aerosol loadings in the southerly air masses were not favorable for nucleation, high BVOCs in the southerly air masses facilitated the growth of new particles to CCN-active sizes. In overall, 0.4-9.4% of the sub-5 nm particles grew to CCN-active sizes within a NPF event. During a regional NPF event period that took place consecutively over several days, concentrations of CCN size particles increased by a factor of 5 in average. This enhanced production of CCN particles from new particles was commonly observed during all 13 regional NPF events observed during the campaign.

cloud condensation nuclei, isoprene, BVOC↗
DOE OSTI2021

Star Formation Histories from Spectral Energy Distributions and Color–magnitude Diagrams Agree: Evidence for Synchronized Star Formation in Local Volume Dwarf Galaxies over the Past 3 Gyr

Star formation histories (SFHs) reveal physical processes that influence how galaxies form their stellar mass. We compare the SFHs of a sample of 36 nearby (D ≲ 4 Mpc) dwarf galaxies from the ACS Nearby Galaxy Survey Treasury (ANGST), inferred from the color–magnitude diagrams (CMDs) of individually resolved stars in these galaxies, with those reconstructed by broadband spectral energy distribution (SED) fitting using the dense basis SED-fitting code. When comparing individual SFHs, we introduce metrics for evaluating SFH reconstruction techniques. For both the SED and CMD methods, the median normalized SFH of galaxies in the sample shows a period of quiescence at lookback times of 3–6 Gyr followed by rejuvenated star formation over the past 3 Gyr that remains active until the present day. To determine if these represent special epochs of star formation in the D <4 Mpc portion of the Local Volume, we break this ANGST dwarf galaxy sample into subsets based on specific star formation rate and spatial location. Modulo offsets between the methods of about 1 Gyr, all subsets show significant decreases and increases in their median normalized SFHs at the same epochs, and the majority of the individual galaxy SFHs are consistent with these trends. These results motivate further study of potential synchronized star formation quiescence and rejuvenation in the Local Volume as well as development of a hybrid method of SFH reconstruction that combines CMDs and SEDs, which have complementary systematics.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2004

An Overview of the Formation and Attitude Control System for the Terrestrial Planet Finder Formation Flying Interferometer

The Terrestrial Planet Finder formation flying Interferometer (TPF-I) will be a five-spacecraft, precision formation operating near a Sun-Earth Lagrange point. As part of technology development for TPF-I, a formation and attitude control system (FACS) is being developed that achieves the precision and functionality associated with the TPF-I formation. This FACS will be demonstrated in a distributed, real-time simulation environment. In this paper we present an overview of the FACS and discuss in detail its constituent formation estimation, guidance and control architectures and algorithms. Since the FACS is currently being integrated into a high-fidelity simulation environment, component simulations demonstrating algorithm performance are presented.

Terrestrial Planet Finder (TPF)↗
DOE OSTI2015

Enhancing Magnesite Formation at Low Temperature and High CO2 Pressure: The Impact of Seed Crystals and Minor Components

The formation of magnesite was followed in aqueous solution containing initially added Mg(OH)2 equilibrated with supercritical carbon dioxide (90 atm pressure, 50°C) in the presence of introduced magnesite particles and minor components, Co(II). As expected, the introduction of magnesite particles accelerated the formation of magnesite from solution. However, the formation rate of magnesite was even greater when small concentrations of Co(II) were introduced, indicating that the increased rate of magnesite formation in the presence of Co(II) was not solely due to the addition of a growth promoting surface. Detailed analysis of the magnesite particles by scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS), and atom probe tomography (APT) revealed that the originally added Co(II) was concentrated in the center but also present throughout the growing magnesite particles. Addition of the Co(II) in different chemical forms (i.e. as solid phase CoCO3 or Co(OH)2) could alter the growth rate of magnesite depending upon the addition of bicarbonate to the starting solution. Geochemical modeling calculations indicate that this difference is related to the thermodynamic stability of these different phases in the initial solutions. More broadly, these results indicate that the presence of even small concentrations of foreign ions that form carbonate compounds with a similar structure as magnesite can be incorporated into the magnesite lattice, accelerating the formation of anhydrous carbonates in natural environments.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Opportunities for increasing CO 2 storage in deep, saline formations by active reservoir management and treatment of extracted formation water: Case study at the GreenGen IGCC facility, Tianjin, PR China

Carbon capture, utilization and storage (CCUS) seeks beneficial applications for CO 2 recovered from fossil fuel combustion. This study evaluated the potential for removing formation water to create additional storage capacity for CO 2 , while simultaneously treating the produced water for beneficial use. Furthermore, the process would control pressures within the target formation, lessen the risk of caprock failure, and better control the movement of CO 2 within that formation. The project plans to highlight the method of using individual wells to produce formation water prior to injecting CO 2 as an efficient means of managing reservoir pressure. Because the pressure drawdown resulting from pre-injection formation water production will inversely correlate with pressure buildup resulting from CO 2 injection, it can be proactively used to estimate CO 2 storage capacity and to plan well-field operations. The project studied the GreenGen site in Tianjin, China where Huaneng Corporation is capturing CO 2 at a coal fired IGCC power plant. Known as the Tianjin Enhanced Water Recovery (EWR) project, local rock units were evaluated for CO 2 storage potential and produced water treatment options were then developed. Average treatment cost for produced water with a cooling water treatment goal ranged from 2.27 to 2.96 US$/m 3 (recovery 95.25%), and for a boiler water treatment goal ranged from 2.37 to 3.18 US$/m 3 (recovery 92.78%). Importance analysis indicated that water quality parameters and transportation are significant cost factors as the injection-extraction system is managed over time. Our study found that in a broad sense, active reservoir management in the context of CCUS/EWR is technically feasible. In addition, criteria for evaluating suitable vs. unsuitable reservoir properties, reservoir storage (caprock) integrity, a recommended injection/withdrawal strategy and cost estimates for water treatment and reservoir management are proposed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

High-speed synchrotron X-ray imaging of directed energy deposition of titanium: effects of processing parameters on the formation of entrapped-gas pores

Laser based directed energy deposition (DED) is a competitive method for repairing and remanufacturing metallic parts used in numerous industries including aerospace and biomedical. However, the numerous dynamic phenomena associated with the DED process often result in defects such as entrapped-gas pores, lack of fusion, and undesirable anisotropic properties. The entrapped-gas pore, being one of the most common issues, not only influences melt-pool dynamics but also reduces the fabrication quality and mechanical properties of parts fabricated by the DED process. To reduce and further understand this issue, the real-time observation of the pore formation process needs to be studied first. To directly observe the phenomena in the melt pool, high-speed techniques are needed because rapid solidification leads to rapid pore formation and movement. In-situ high-speed X-ray has been proven to be an effective method in investigating the melt pool dynamics and pore formation mechanisms in the laser powder bed fusion process, in which the fabrication process is quite different from that in DED. Here, the high-speed X-ray method is extended to study the formation of entrapped-gas pores. The real-time formation and quantitative analysis of pores under each set of processing parameters (particle velocity, laser power, and spot welding dwelling time of stationary laser) in the DED process are investigated. We found that the DED with a higher particle velocity (3.19 m/s) produced a smaller average pore size of 27.8 µm and a lower pore area fraction of 0.52%. The DED under lower laser power (156 W) generated a smaller average pore size of 20.3 µm and a lower pore area fraction of 1.94%. The shorter dwelling time (10 ms) benefited the decrease of both average pore size and pore area fraction.

Defect↗
DOE OSTI2013

RAPID DUST FORMATION IN NOVAE: THE SPEED CLASS—FORMATION TIMESCALE CORRELATION EXPLAINED

Observations show that the time of onset of dust formation in classical novae depends strongly on their speed class, with dust typically taking longer to form in slower novae. Using empirical relationships between speed class, luminosity and ejection velocity, it can be shown that dust formation timescale is expected to be essentially independent of speed class. However, following a nova outburst the spectrum of the central hot source evolves, with an increasing proportion of the radiation being emitted short-ward of the Lyman limit. The rate at which the spectrum evolves also depends on the speed class. We have therefore refined the simple model by assuming photons at energies higher than the Lyman limit are absorbed by neutral hydrogen gas internal to the dust formation sites, therefore preventing these photons reaching the nucleation sites. With this refinement the dust formation timescale is theoretically dependent on speed class and the results of our theoretical modification agree well with the observational data. We consider two types of carbon-based dust, graphite and amorphous carbon, with both types producing similar relationships. Our results can be used to predict when dust will form in a nova of a given speed class and hence when observations should optimally be taken to detect the onset of dust formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke- Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) meta-GGA. In addition, we utilized two nonlocal DFT functionals, the hybrid HSE06, and the state-of-the-art random phase approximation (RPA). The nonlocal functionals such as HSE06 and RPA yield accurate formation energies of binary alloys with completely-filled d-band metals, where semilocal functionals underperform. The accuracy at the nonlocal functionals is greatly reduced when a partially-filled d-band metal is present in an alloy, while PBE-GGA outperforms in these cases. We show that the accurate prediction of formation energies by any DFT method depends on its ability to predict the accurate electronic properties, e.g., valence d-band contribution to the density of states (DOS). The SCAN meta-GGA often corrects the PBE-DOS, however, it does not provide accurate formation energies compared to PBE. This is assumed to be due to the lack of proper error cancellation that should be expected due to the similar bulk nature of both alloys and their constituents, which may improve with the modification of meta-GGA ingredients. RPA yields too negative formation energies of alloys with partially-filled d-band metals. RPA results can be corrected by restoring the exchange-correlation kernel, thereby improving the short-range electron-electron correlation in metallic densities.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Inferred Hα flux as a star formation rate indicator at z ∼ 4–5: implications for dust properties, burstiness, and the z = 4–8 star formation rate functions

We derive Hα fluxes for a large spectroscopic and photometric-redshift-selected sample of sources over GOODS-North and South in the redshift range z = 3.8–5.0 with deep Hubble Space Telescope (HST), Spitzer/IRAC, and ground-based observations. The Hα flux is inferred based on the offset between the IRAC 3.6 μm flux and that predicted from the best-fit spectral energy distribution (SED). We demonstrate that the Hα flux correlates well with dust-corrected UV star formation rate (SFR) and therefore can serve as an independent SFR indicator. However, we also find a systematic offset in the SFR{sub Hα}/SFR{sub UV+β} ratios for z ∼ 4–5 galaxies relative to local relations (assuming the same dust corrections for nebular regions and stellar light). We show that we can resolve the modest tension in the inferred SFRs by assuming bluer intrinsic UV slopes (increasing the dust correction), a rising star formation history, or assuming a low-metallicity stellar population with a hard ionizing spectrum (increasing the L{sub Hα}/SFR ratio). Using Hα as an SFR indicator, we find a normalization of the star formation main sequence in good agreement with recent SED-based determinations and also derive the SFR functions at z∼4--8. In addition, we assess for the first time the burstiness of star formation in z∼4 galaxies on <100 Myr timescales by comparing UV and Hα-based sSFRs; their one-to-one relationship argues against significantly bursty star formation histories.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Star Cluster Formation from Turbulent Clumps. I. The Fast Formation Limit

We investigate the formation and early evolution of star clusters, assuming that they form from a turbulent starless clump of a given mass bounded inside a parent self-gravitating molecular cloud characterized by a particular mass surface density. As a first step, we assume instantaneous star cluster formation and gas expulsion. We draw our initial conditions from observed properties of starless clumps. We follow the early evolution of the clusters up to 20 Myr, investigating the effects of different star formation efficiencies, primordial binary fractions and eccentricities, and primordial mass segregation levels. We investigate clumps with initial masses of M{sub cl}=3000 M{sub ⊙} embedded in ambient cloud environments with mass surface densities Σ{sub cloud}=0.1 and 1 g cm{sup −2}. We show that these models of fast star cluster formation result, in the fiducial case, in clusters that expand rapidly, even considering only the bound members. Clusters formed from higher Σ{sub cloud} environments tend to expand more quickly and thus are soon larger than clusters born from lower Σ{sub cloud} conditions. To form a young cluster of a given age, stellar mass, and mass surface density, these models need to assume a parent molecular clump that is many times denser, which is unrealistic compared to observed systems. We also show that, in these models, the initial binary properties are only slightly modified by interactions, meaning that the binary properties, e.g., at 20 Myr, are very similar to those at birth. With this study, we set up the foundation for future work, where we will investigate more realistic models of star formation compared to this instantaneous, baseline case.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1979

LGSOWG CCT format CCB document: The standard CCT family of tape formats

The tape format standardization approach recommended by the committee on CCT standardization is described and defined. All rules and conventions required to employ the superstructure approach to the CCT family of tape formats are presented for users of remote sensing data and producer of user tapes and the superstructure records are specified. The standard for future tape format design is presented as a guide to designing data records of a particular tape format. An example is provided showing how to incorporate the superstructure into an already established tape format.

Source record↗
NASA NTRS2004

An Overview of the Formation and Attitude Control System for the Terrestrial Planet Finder Formation Flying Interferometer

The Terrestrial Planet Finder formation flying Interferometer (TPF-I) will be a five-spacecraft, precision formation operating near the second Sun-Earth Lagrange point. As part of technology development for TPF-I, a formation and attitude control system (FACS) is being developed that achieves the precision and functionality needed for the TPF-I formation and that will be demonstrated in a distributed, real-time simulation environment. In this paper we present an overview of FACS and discuss in detail its formation estimation, guidance and control architectures and algorithms. Since FACS is currently being integrated into a high-fidelity simulation environment, component simulations demonstrating algorithm performance are presented.

Scharf, Daniel P.↗
NASA NTRS2007

Formation Design Strategy for SCOPE High-Elliptic Formation Flying Mission

The new formation design strategy using simulated annealing (SA) optimization is presented. The SA algorithm is useful to survey a whole solution space of optimum formation, taking into account realistic constraints composed of continuous and discrete functions. It is revealed that this method is not only applicable for circular orbit, but also for high-elliptic orbit formation flying. The developed algorithm is first tested with a simple cart-wheel motion example, and then applied to the formation design for SCOPE. SCOPE is the next generation geomagnetotail observation mission planned in JAXA, utilizing a formation flying techonology in a high elliptic orbit. A distinctive and useful heuristics is found by investigating SA results, showing the effectiveness of the proposed design process.

Tsuda, Yuichi↗
DOE OSTI2015

Self-regulation of charged defect compensation and formation energy pinning in semiconductors

Current theoretical analyses of defect properties without solving the detailed balance equations often estimate Fermi-level pinning position by omitting free carriers and assume defect concentrations can be always tuned by atomic chemical potentials. This could be misleading in some circumstance. Here we clarify that: (1) Because the Fermi-level pinning is determined not only by defect states but also by free carriers from band-edge states, band-edge states should be treated explicitly in the same footing as the defect states in practice; (2) defect formation energy, thus defect density, could be pinned and independent on atomic chemical potentials due to the entanglement of atomic chemical potentials and Fermi energy, in contrast to the usual expectation that defect formation energy can always be tuned by varying the atomic chemical potentials; and (3) the charged defect compensation behavior, i.e., most of donors are compensated by acceptors or vice versa, is self-regulated when defect formation energies are pinned. The last two phenomena are more dominant in wide-gap semiconductors or when the defect formation energies are small. Using NaCl and CH 3 NH 3 PbI 3 as examples, we illustrate these unexpected behaviors. Our analysis thus provides new insights that enrich the understanding of the defect physics in semiconductors and insulators.

14 SOLAR ENERGY↗