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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Experimental Determination of Chemical Diffusion within Secondary Organic Aerosol Particles

Formation, properties, transformations, and temporal evolution of secondary organic aerosols (SOA) particles strongly depend on particle phase. Recent experimental evidence from a number of groups indicates that SOA is in a semi-solid phase, the viscosity of which remained unknown. We find that when SOA is made in the presence of vapors of volatile hydrophobic molecules the SOA particles absorb and trap them. Here, we illustrate that it is possible to measure the evaporation rate of these molecules that is determined by their diffusion in SOA, which is then used to calculate a reasonably accurate value for the SOA viscosity. We use pyrene as a tracer molecule and a-pinene SOA as an illustrative case. It takes ~24 hours for half the pyrene to evaporate to yield a viscosity of 10^8 Pa s for a-pinene. This viscosity is consistent with measurements of particle bounce and evaporation rates. We show that viscosity of 10^8 Pa s implies coalescence times of minutes, consistent with the findings that SOA particles are spherical. Similar measurements on aged SOA particles doped with pyrene yield a viscosity of 10^9 Pa s, indicating that hardening occurs with time, which is consistent with observed decrease in water uptake and evaporation rate with aging.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Recent experimental explorations of non-classical nucleation

Nucleation, the early stage of crystallization, is a key step in producing functional materials, but nucleation processes have yet to be understood in detail. Recent advanced characterization techniques, especially atomic force microscopy, liquid-cell transmission electron microscopy (TEM) and cryo-TEM, enable scientists to observe previously inaccessible nucleation details at the nanoscale. In this review, we summarize newly suggested non-classical nucleation models with respect to mechanistic understanding from experimental views, which highlight multi-step nucleation mechanisms. Different intermediated phases such as clusters at the pre-nucleation stage, liquid-like precursors, amorphous phases and even oligomers have been revealed, which play vital roles in nucleation and structure control. Moreover, these intermediated phases practically contribute in general to the structural variances of materials for nanoscience and nanotechnology. Overall, these studies ultimately enable us to control nucleation processes for materials synthesis.

Jin, Biao↗
DOE OSTI2021

Catalytic decomposition of methane into hydrogen and high-value carbons: combined experimental and DFT computational study

Thermocatalytic decomposition (TCD) of methane can produce hydrogen and valuable nanocarbon co-products with low to near-zero CO2 emission. In this study, a series of Pd promoted Ni catalysts, prepared with various Ni/Pd ratios on a CNT support, were evaluated for methane TCD performance. Characterization and calculations using density functional theory (DFT) were carried out to elucidate the activity–structure relationship and growth mechanism of carbon nanomaterials. It was found that the methane conversion and stability of the catalysts were highly dependent on the Ni/Pd ratio and reaction temperature. DFT calculations revealed that the diffusion of carbon in the metal sublayer required for CNT growth was more favorable in the Ni–Pd alloy lattice suggesting that the buildup of carbon in the metal alloy sublayer facilitated the formation of CNTs and CNFs. A cyclic reaction–regeneration process for self-sustained TCD was experimentally demonstrated. In each cycle, a portion of the separated CNT product was used to re-synthesize the Ni–Pd/CNT catalyst for use in the next reaction cycle. After five cycles of operation, the CH4 conversion, morphology and crystallinity of the carbon product remained unchanged.

Wang, I-Wen↗
DOE OSTI2013

Experimental investigation of density behaviors in front of the lower hybrid launcher in experimental advanced superconducting tokamak

A triple Langmuir probe is mounted on the top of the Lower Hybrid (LH) antenna to measure the electron density near the LH grills in Experimental Advanced Superconducting Tokamak. In this work, the LH power density ranges from 2.3 MWm{sup −2} to 10.3 MWm{sup −2} and the rate of puffing gas varies from 1.7 × 10{sup 20} el/s to 14 × 10{sup 20} el/s. The relation between the edge density (from 0.3 × n{sub e-cutoff} to 20 × n{sub e-cutoff}, where n{sub e-cutoff} is the cutoff density, n{sub e-cutoff} = 0.74 × 10{sup 17} m{sup −3} for 2.45 GHz lower hybrid current drive) near the LH grill and the LH power reflection coefficients is investigated. The factors, including the gap between the LH grills and the last closed magnetic flux surface, line-averaged density, LH power, edge safety factor, and gas puffing, are analyzed. The experiments show that injection of LH power is beneficial for increasing edge density. Gas puffing is beneficial for increasing grill density but excess gas puffing is unfavorable for coupling and current drive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC{sub 2}H{sub x} (x = 0, 1, 2) ISOMERS

We present a combined experimental and theoretical study on the formation processes and ionization energies of small organo-silicon molecules of the formula SiC{sub 2}H{sub x} (x = 0, 1, 2). These organic molecules are considered important benchmark systems in understanding the formation of silicon- and carbon-bearing grains in the outflow of carbon stars. The studies identify four distinct (hydrogenated) silicon-carbon molecules together with their ionization energies: c-SiC{sub 2} [9.75 {+-} 0.10 eV; 9.83 {+-} 0.05 eV], l-HCCSi [7.00 {+-} 0.05 eV], c-SiC{sub 2}H [7.27 {+-} 0.05 eV], and c-SiC{sub 2}H{sub 2} [9.05 {+-} 0.05 eV; 8.96 {+-} 0.05 eV] with numbers in italics depicting computed data. Implications of these results to the non-equilibrium chemistry in shocked regions of circumstellar envelopes of carbon stars are also discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Electronic Structure, Phonon Dynamical Properties, and CO 2 Capture Capability of Na 2 - x M x Zr O 3 ( M = Li ,K): Density-Functional Calculations and Experimental Validations

The electronic structural and phonon properties of Na 2-α M α ZrO 3 (M ¼ Li,K, α = ¼ 0.0,0.5,1.0,1.5,2.0) are investigated by first-principles density-functional theory and phonon dynamics. The thermodynamic properties of CO 2 absorption and desorption in these materials are also analyzed. With increasing doping level α, the binding energies of Na 2-α Li α ZrO 3 are increased while the binding energies of Na 2-α K α ZrO 3 are decreased to destabilize the structures. The calculated band structures and density of states also show that, at the same doping level, the doping sites play a significant role in the electronic properties. The phonon dispersion results show that few soft modes are found in several doped configurations, which indicates that these structures are less stable than other configurations with different doping levels. From the calculated relationships among the chemical-potential change, the CO 2 pressure, and the temperature of the CO 2 capture reactions by Na 2-α M α ZrO 3 , and from thermogravimetric-analysis experimental measurements, the Li- and K-doped mixtures Na 2-α M α ZrO 3 have lower turnover temperatures (T t ) and higher CO 2 capture capacities, compared to pure Na 2 ZrO 3 . The Li-doped systems have a larger T t decrease than the K-doped systems. When increasing the Li-doping level α, the T t of the corresponding mixture Na 2-α Li α ZrO 3 decreases further to a low-temperature range. However, in the case of K-doped systems Na 2-α K α ZrO 3 , although doping K into Na 2 ZrO 3 initially shifts its T t to lower temperatures, further increases of the K-doping level α causes T t to increase. Therefore, doping Li into Na 2 ZrO 3 has a larger influence on its CO 2 capture performance than the K-doped Na 2 ZrO 3 . Compared with pure solidsM 2 ZrO 3 , after doping with other elements, these doped systems’ CO 2 capture performances are improved.

Duan, Yuhua↗
DOE OSTI2012

Structural and dynamical properties of liquid Cu[subscript 80]Si[subscript 20] alloy studied experimentally and by ab initio molecular dynamics simulations

The local structures and dynamical properties of the liquid Cu{sub 80}Si{sub 20} alloy have been studied by x-ray diffraction and ab initio molecular dynamics (MD) simulations. The pair-correlation functions and the structure factors derived from the three-dimensional coordinates of the MD configurations agree well with the experimental results. The local structure of the liquids is analyzed using Honeycutt-Andersen (HA) indices, Voronoi tessellation (VT), and an atomic cluster-alignment method. The HA indices analysis shows that the pentagonal bipyramid, a fragment of an icosahedron (ICO), plays a dominant role in the short-range order (SRO) of the Cu{sub 80}Si{sub 20} liquid. The HA indices corresponding to the pentagonal bipyramid increase dramatically with decreasing temperature. VT analysis indicates that, while the liquid does exhibit a strong icosahedral SRO, fcc-like SRO is also measurable. The results from VT analysis are further confirmed using the recently developed atomic cluster-alignment method. Finally, self-diffusion constants, as a function of temperature for both Cu and Si species, are calculated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Experimental and theoretical study of Ti-6Al-4V to 220 GPa

We report results from an experimental and theoretical study of the ternary alloy Ti-6Al-4V to 221 GPa. We observe a phase transition to the hexagonal {omega} phase at approximately 30 GPa, and then a further transition to the cubic {beta} phase starting at 94-99 GPa. We do not observe the orthorhombic {gamma} and {delta} phases reported previously in pure Ti. Computational studies show that this sequence is possible only if there is significant local atomic ordering during the compression process, yet insufficient atomic diffusion to reach the phase-separated thermodynamic equilibrium state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Loss for photoemission versus gain for Auger: Direct experimental evidence of crystal-field splitting and charge transfer in photoelectron spectroscopy

Here, we find a 5 eV satellite in the Ti1s photoelectron spectrum of the transition-metal oxide SrTiO 3 . This satellite appears in addition to the well-studied 13 eV structure that is typically associated with the Ti2p core line. We give direct experimental evidence that the presence of two satellites is due to the crystal-field splitting of the metal 3d orbitals. They originate from ligand 2pt 2 g → metal3dt 2 g and ligand 2pe g → metal 3de g monopole charge-transfer excitations within the sudden approximation of quantum mechanics. This assignment is made by the energetics of the resonant and high-energy threshold behaviors of the TiK–L 2 L 3 Auger decay that follows Ti1s photoionization.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Computational and experimental investigation for new transition metal selenides and sulfides: The importance of experimental verification for stability

Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a long-standing goal in condensed matter physics and materials science. Recently, the transition metal chalcogenides including selenium and sulfur have been of interest because of their correlated-electron properties, as seen in the iron-based superconductors and the transition metal dichalcogenides. However, the chalcogenide chemical space is less explored than that of oxides, and there is an open question of whether there may be new materials heretofore undiscovered. We perform a systematic combined theoretical and experimental search over ternary phase diagrams that are empty in the Inorganic Crystal Structure Database containing cations, transition metals, and one of selenium or sulfur. In these 27 ternary systems, we use a probabilistic model to reduce the likelihood of false negative predictions, which results in a list of 24 candidate materials. We then conduct a variety of synthesis experiments to check the candidate materials for stability. While the prediction method did obtain previously unknown compositions that are predicted stable within density functional theory, none of the candidate materials formed in our experiments. Finally, we come to the conclusion that these phase diagrams are “empty” in the case of bulk synthesis, but it remains a possibility that alternate synthesis routes may produce some of these phases.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Experimental measurement of 12 C + 16 O fusion at stellar energies

The total cross section of the 12 C + 16 O fusion reaction has been measured at low energies to investigate the role of this reaction during late stellar evolution burning phases. A high-intensity oxygen beam, produced by the 5 MV pelletron accelerator at the University of Notre Dame, impinged on a thick, ultrapure graphite target. Protons and γ rays were simultaneously measured in the center-of-mass energy range from 3.64 to 5.01 MeV for singles and from 3.73 to 4.84 MeV for coincidence events, using silicon and Ge detectors. Statistical model calculations were employed to interpret the experimental results. The emergence of a new resonance-like broad structure and a decreasing trend in the S-factor data towards lower energies (opposite to previous data) are found for the 12 C + 16 O fusion reaction. Furthermore, based on these results the uncertainty range of the reaction rate within the temperature range of late stellar burning environments is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Experimental study of Ar 38 + α reaction cross sections relevant to the Ca 41 abundance in the solar system [Experimental study of Ar 38 + α induced cross sections relevant to the Ca 41 abundance in the solar system]

In massive stars, the 41 Ca(n,α) 38 Ar and 41 K(p,α) 38 Ar reactions have been identified as the key reactions governing the abundance of 41 Ca, which is considered as a potential chronometer for solar system formation. So far, due to experimental limitations, the 41 Ca(n,α) 38 Ar reaction rate is solely based on statistical model calculations. In the present study, we have measured the time-inverse 38 Ar(α,n) 41 Ca and 38 Ar(α,p) 41 K reactions using an active target detector. The reactions were studied in inverse kinematics using a 133-MeV 38 Ar beam and 4 He as the active-gas target. Both excitation functions were measured simultaneously in the energy range of 6.8 ≤ E c.m. ≤ 9.3 MeV. Furthermore by using detailed balance the 41 Ca(n,α) 38 Ar and 41 K(p,α) 38 Ar reaction rates were determined, which suggested a 20% increase in the 41 Ca yield from massive stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Experimental constraints on the spin and parity of the Z ( 4430 ) +

We perform a full amplitude analysis of B 0 -> ψ' K + π - decays, with ψ' -> μ + μ - or e + e - , to constrain the spin and parity of the Z(4430) - . The J P =1 + hypothesis is favored over the 0 - , 1 - , 2 - and 2 + hypotheses at the levels of 3.4 σ, 3.7 σ, 4.7 σ and 5.1 σ, respectively. The analysis is based on a 711 fb -1 data sample that contains 772x10 6 $B$$\bar{B}$ pairs, collected at the Y(4S) resonance by the Belle detector at the asymmetric-energy e + e - collider KEKB.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Flux Rope Dynamics: Experimental Study of Bouncing and Merging

We show experimentally for the first time that two mutually attracting flux ropes may bounce back instead of merging together, leading to a variety of dynamics not expected from a two-dimensional model. Attraction forces due to flux rope currents compete with repulsion from field line bending of in-plane and out-of-plane magnetic fields and elastic plasma compression. Bouncing dynamics occurs if the line-bending force due to an out-of-plane field dominates. Otherwise, the ropes merge. Further reduction in the field line-bending force results in violently erratic magnetic states.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗