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Sample records for adjacent carbon atom

  1. Protein linear indices of the 'macromolecular pseudograph alpha-carbon atom adjacency matrix' in bioinformatics. Part 1: prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor.

    PubMed

    Marrero-Ponce, Yovani; Medina-Marrero, Ricardo; Castillo-Garit, Juan A; Romero-Zaldivar, Vicente; Torrens, Francisco; Castro, Eduardo A

    2005-04-15

    A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A protein's total (whole protein) and local (one or more amino acid) linear indices are a new set of bio-macromolecular descriptors of relevance to protein QSAR/QSPR studies. These amino-acid level biochemical descriptors are based on the calculation of linear maps on Rn[f k(xmi):Rn-->Rn] in canonical basis. These bio-macromolecular indices are calculated from the kth power of the macromolecular pseudograph alpha-carbon atom adjacency matrix. Total linear indices are linear functional on Rn. That is, the kth total linear indices are linear maps from Rn to the scalar R[f k(xm):Rn-->R]. Thus, the kth total linear indices are calculated by summing the amino-acid linear indices of all amino acids in the protein molecule. A study of the protein stability effects for a complete set of alanine substitutions in the Arc repressor illustrates this approach. A quantitative model that discriminates near wild-type stability alanine mutants from the reduced-stability ones in a training series was obtained. This model permitted the correct classification of 97.56% (40/41) and 91.67% (11/12) of proteins in the training and test set, respectively. It shows a high Matthews correlation coefficient (MCC=0.952) for the training set and an MCC=0.837 for the external prediction set. Additionally, canonical regression analysis corroborated the statistical quality of the classification model (Rcanc=0.824). This analysis was also used to compute biological stability canonical scores for each Arc alanine mutant. On the other hand, the linear piecewise regression model compared favorably with respect to the linear regression one on predicting the melting temperature (tm) of the Arc alanine mutants. The linear model explains almost 81% of the variance of the experimental tm (R=0.90 and s=4.29) and the LOO press statistics evidenced its predictive ability (q2=0.72 and scv=4.79). Moreover, the

  2. Atomic transportation via carbon nanotubes.

    PubMed

    Wang, Quan

    2009-01-01

    The transportation of helium atoms in a single-walled carbon nanotube is reported via molecular dynamics simulations. The efficiency of the atomic transportation is found to be dependent on the type of the applied loading and the loading rate as well as the temperature in the process. Simulations show the transportation is a result of the van der Waals force between the nanotube and the helium atoms through a kink propagation initiated in the nanotube.

  3. Carbon Slurry Secondary Atomization.

    DTIC Science & Technology

    1986-09-01

    from work with coal -water mixtures, that agglomeration of carbon particles in the former instance and coal particles in the latter occurs. To improve...volatiles and a higher concentration of coal . This leads to agglomeration . As Law points out, a 100-pm droplet containing 1 percent coal will yield a 20-im...to get to the surface and evaporate, so that batch distillation occurs and the non-volatile coal particles agglomerate . Agglomeration can be

  4. Strong gold atom strands formed by incorporation of carbon atoms

    NASA Astrophysics Data System (ADS)

    Oshima, Yoshifumi; Kurui, Yoshihiko; Nguyen, Huy Duy; Ono, Tomoya; Takayanagi, Kunio

    2011-07-01

    Single metal atom strands have attracted significant interest because of their unique properties, such as quantization effects and a high degree of strength. Recently it was suggested that the strength of a gold atom strand can be enhanced by the insertion of an impurity atom, but it has not been experimentally investigated. Using a transmission electron microscope under ultrahigh vacuum conditions, we observed that gold atoms were pulled out one by one from a carbon-contaminated gold (111) surface to form a long atom strand. The strand was so strong that it did not break even upon bending. Supported by first-principles calculations, the strand was found to have two carbon atoms at each gold atom interval. Our observations suggest that the carbon atoms act as a glue to form a long gold atom strand.

  5. Mangroves as a major source of soil carbon storage in adjacent seagrass meadows

    PubMed Central

    Chen, Guangcheng; Azkab, Muhammad Husni; Chmura, Gail L.; Chen, Shunyang; Sastrosuwondo, Pramudji; Ma, Zhiyuan; Dharmawan, I. Wayan Eka; Yin, Xijie; Chen, Bin

    2017-01-01

    Mangrove forests have the potential to export carbon to adjacent ecosystems but whether mangrove-derived organic carbon (OC) would enhance the soil OC storage in seagrass meadows adjacent to mangroves is unclear. In this study we examine the potential for the contribution of mangrove OC to seagrass soils on the coast of North Sulawesi, Indonesia. We found that seagrass meadows adjacent to mangroves had significantly higher soil OC concentrations, soil OC with lower δ 13C, and lower bulk density than those at the non-mangrove adjacent meadows. Soil OC storage to 30 cm depth ranged from 3.21 to 6.82 kg C m−2, and was also significantly higher at the mangrove adjacent meadows than those non-adjacent meadows. δ13C analyses revealed that mangrove OC contributed 34 to 83% to soil OC at the mangrove adjacent meadows. The δ13C value of seagrass plants was also different between the seagrasses adjacent to mangroves and those which were not, with lower values measured at the seagrasses adjacent to mangroves. Moreover, we found significant spatial variation in both soil OC concentration and storage, with values decreasing toward sea, and the contribution of mangrove-derived carbon also reduced with distance from the forest. PMID:28186151

  6. Mangroves as a major source of soil carbon storage in adjacent seagrass meadows

    NASA Astrophysics Data System (ADS)

    Chen, Guangcheng; Azkab, Muhammad Husni; Chmura, Gail L.; Chen, Shunyang; Sastrosuwondo, Pramudji; Ma, Zhiyuan; Dharmawan, I. Wayan Eka; Yin, Xijie; Chen, Bin

    2017-02-01

    Mangrove forests have the potential to export carbon to adjacent ecosystems but whether mangrove-derived organic carbon (OC) would enhance the soil OC storage in seagrass meadows adjacent to mangroves is unclear. In this study we examine the potential for the contribution of mangrove OC to seagrass soils on the coast of North Sulawesi, Indonesia. We found that seagrass meadows adjacent to mangroves had significantly higher soil OC concentrations, soil OC with lower δ 13C, and lower bulk density than those at the non-mangrove adjacent meadows. Soil OC storage to 30 cm depth ranged from 3.21 to 6.82 kg C m‑2, and was also significantly higher at the mangrove adjacent meadows than those non-adjacent meadows. δ13C analyses revealed that mangrove OC contributed 34 to 83% to soil OC at the mangrove adjacent meadows. The δ13C value of seagrass plants was also different between the seagrasses adjacent to mangroves and those which were not, with lower values measured at the seagrasses adjacent to mangroves. Moreover, we found significant spatial variation in both soil OC concentration and storage, with values decreasing toward sea, and the contribution of mangrove-derived carbon also reduced with distance from the forest.

  7. Local Atomic Density of Microporous Carbons

    SciTech Connect

    Dmowski, Wojtek; Contescu, Cristian I.; Llobet, Anna; Gallego, Nidia C.; Egami, Takeskhi

    2012-07-12

    We investigated the structure of two disordered carbons: activated carbon fibers (ACF) and ultramicroporous carbon (UMC). These carbons have highly porous structure with large surface areas and consequently low macroscopic density that should enhance adsorption of hydrogen. We used the atomic pair distribution function to probe the local atomic arrangements. The results show that the carbons maintain an in-plane local atomic structure similar to regular graphite, but the stacking of graphitic layers is strongly disordered. Although the local atomic density of these carbons is lower than graphite, it is only {approx}20% lower and is much higher than the macroscopic density due to the porosity of the structure. For this reason, the density of graphene sheets that have optimum separation for hydrogen adsorption is lower than anticipated.

  8. Atomic nanotube welders: boron interstitials triggering connections in double-walled carbon nanotubes.

    PubMed

    Endo, Morinobu; Muramatsu, Hiroyuki; Hayashi, Takuya; Kim, Yoong-Ahm; Van Lier, Gregory; Charlier, Jean-Christophe; Terrones, Humberto; Terrones, Mauricio; Dresselhaus, Mildred S

    2005-06-01

    Here we demonstrate that the incorporation of boron (B) atoms between double-walled carbon nanotubes (DWNTs) during thermal annealing (1400-1600 degrees C) results in covalent nanotube "Y" junctions, DWNT coalescence, and the formation of flattened multiwalled carbon nanotubes (MWNTs). These processes occur via the merging of adjacent tubes, which is triggered by B interstitial atoms. We observe that B atom interstitials between DWNTs are responsible for the rapid establishment of covalent connections between neighboring tubes (polymerization), thereby resulting in the fast annealing of the carbon cylinders with B atoms embedded in the newly created carbon nanotube network. Once B is in the lattice, tube faceting (polygonization) starts to occur, and the electronic properties are expected to change dramatically. Therefore, B atoms indeed act as atomic nanotube fusers (or welders), and this process could now be used in assembling novel electronic nanotube devices, nanotube networks, carbon nanofoams and heterojunctions exhibiting p-type electronic properties.

  9. Comparison between soil and biomass carbon in adjacent hardwood and red pine forests

    SciTech Connect

    Perala, D.A.; Rollinger, J.L.; Wilson, D.M.

    1995-06-01

    The distribution of carbon in soil and biomass was studied across Minnesota, Wisconsin, and Michigan, USA, in 40 pole-sized red pine (Pinus resinosa Ait.) plantations paired with adjacent hardwood stands. Pine and hardwood stands shared a common boundary and soil. Hardwood stands were mixed species, naturally regenerated second growth following logging. Carbon in total, standing crop averaged the same in both hardwood and red pine forest types, although the hardwoods averaged 14 years older than red pine. Coarse woody debris, shrubs, and herbs contained little carbon. Only the forest floor carbon pool was significantly different between forest types. Forest floor had a greater mass beneath red pine than hardwoods. There was no difference in total ecosystem carbon between red pine and hardwood stands. Total mineral soil aggregated across the depth profile contained the same total amount of carbon in both pine and hardwood stands; however, the carbon was found in different vertical patterns. Amounts of carbon in the upper levels of soil (0--4 cm) were higher under hardwoods, and amounts were higher under red pine at the 8--16 cm and 16--32 cm soil depths. Where July air temperatures were relatively cool, red pine stored carbon more efficiently both in the forest floor and deep in the soil. Red pine also sequestered more carbon in mineral soil with increasing April--September precipitation.

  10. Ab initio study of semiconductor atoms impurities in zigzag edge (10,0) carbon nanotubes

    SciTech Connect

    Muttaqien, Fahdzi Suprijadi

    2015-04-16

    The substitutional impurities in zigzag edge (10,0) carbon nanotubes have been studied by using first principles calculations. Silicon (Si), gallium (Ga), and arsenic (As) atom have been chosen as semiconductor based-atom for replacing carbon atoms in CNT’s surface. The silicon atom changes the energy gap of pristine zigzag (10,0) CNT, it is 0.19 eV more narrow than that of pristine CNT. Geometrically, the silicon atom creates sp{sup 3} bond with three adjacent carbon atoms, where the tetrahedral form of its sp{sup 3} bond is consisted of free unoccupied state. The silicon atom does not induce magnetism to zigzag CNT. Due to gallium (Ga) and arsenic (As) atom substitution, the zigzag CNT becomes metallic and has magnetic moment of 1 µ{sub B}. The valance and conduction band are crossed each other, then the energy gap is vanished. The electronic properties of GaAs-doped CNT are dominantly affected by gallium atom and its magnetic properties are dominantly affected by arsenic atom. These results prove that the CNT with desired properties can be obtained with substitutional impurities without any giving structural defect.

  11. Functionalization of Carbon Nanotubes using Atomic Hydrogen

    NASA Technical Reports Server (NTRS)

    Khare, Bishun N.; Cassell, Alan M.; Nguyen, Cattien V.; Meyyappan, M.; Han, Jie; Arnold, Jim (Technical Monitor)

    2001-01-01

    We have investigated the irradiation of multi walled and single walled carbon nanotubes (SWNTs) with atomic hydrogen. After irradiating the SWNT sample, a band at 2940/cm (3.4 microns) that is characteristic of the C-H stretching mode is observed using Fourier transform infrared (FTIR) spectroscopy. Additional confirmation of SWNT functionalization is tested by irradiating with atomic deuterium. A weak band in the region 1940/cm (5.2 micron) to 2450/cm (4.1 micron) corresponding to C-D stretching mode is also observed in the FTIR spectrum. This technique provides a clean gas phase process for the functionalization of SWNTs, which could lead to further chemical manipulation and/or the tuning of the electronic properties of SWNTs for nanodevice applications.

  12. Spatio-temporal evolution of a Tertiary carbonate platform margin and adjacent basinal deposits

    NASA Astrophysics Data System (ADS)

    Wilson, Moyra E. J.; Chambers, John L. C.; Manning, Christina; Nas, Dharma S.

    2012-10-01

    The variability in low to moderate energy carbonate platform margins is poorly known from the geological record. Here, the spatial and temporal evolution of platform margin and adjacent basinal deposits is evaluated from the little known Tertiary Kedango Limestone that developed in a semi-enclosed marine embayment in SE Asia. The hypothesis here is that platform margin development will reflect regional and perhaps global influences, such as tectonics, eustasy or biotic change, rather than windward-leeward effects and storms that typically impact strongly upon open oceanic platforms. The development of the carbonate platform was determined through logging, petrography, facies evaluation, provenance and high-resolution dating studies. Eleven carbonate facies were identified from the 30 km long western margin of the > 600 m thick platform and its adjacent slope and basinal deposits. Larger benthic foraminifera and coralline algal packstones and wackestones dominated in shallow waters. During the Oligo-Miocene, coral patch reef-related floatstones, rudstones and less commonly boundstones were also present on the platform top. Perhaps surprisingly for a low energy platform there was considerable variation along the platform margin and much reworking of material into slope and basinal deposits during the Oligo-Miocene. Reworked material includes shallow water bioclasts, clasts from older siliciclastics, fresh feldspars, lithified slope and platform top carbonate clasts, some of the latter showing evidence for karstification. The western platform margin varied laterally over a few kilometres from a gently sloping unrimmed platform, to a probable bank top, with in places coral-fringed, bypass and erosional faulted escarpment margins. Eustasy may have influenced shallowing and deepening trends on the platform top, but apparently had little impact on mass wasting. Instead platform margin development was strongly impacted by tectonics (including active faulting), terrestrial

  13. Atomic Carbon in the Southern Milky Way

    NASA Astrophysics Data System (ADS)

    Oka, Tomoharu; Kamegai, Kazuhisa; Hayashida, Masaaki; Nagai, Makoto; Ikeda, Masafumi; Kuboi, Nobuyuki; Tanaka, Kunihiko; Bronfman, Leonardo; Yamamoto, Satoshi

    2005-04-01

    We present a coarsely sampled longitude-velocity (l-V) map of the region l=300deg-354°, b=0deg in the 492 GHz fine-structure transition of neutral atomic carbon (C0 3P1-3P0 [C I]), observed with the Portable 18 cm Submillimeter-wave Telescope (POST18). The l-V distribution of the [C I] emission resembles closely that of the CO J=1-0 emission, showing a widespread distribution of atomic carbon on the Galactic scale. The ratio of the antenna temperatures, RCI/CO, concentrates on the narrow range from 0.05 to 0.3. A large velocity gradient (LVG) analysis shows that the [C I] emission from the Galactic disk is dominated by a population of neutral gas with high C0/CO abundance ratios and moderate column densities, which can be categorized as diffuse translucent clouds. The ratio of bulk emissivity, JCI/JCO, shows a systematic trend, suggesting the bulk C0/CO abundance ratio increasing with the Galactic radius. A mechanism related to kiloparsec-scale structure of the Galaxy may control the bulk C0/CO abundance ratio in the Galactic disk. Two groups of high-ratio (RCI/CO>0.3) areas reside in the l-V loci several degrees inside of tangential points of the Galactic spiral arms. These could be gas condensations just accumulated in the potential well of spiral arms and be in the early stages of molecular cloud formation.

  14. Carbon based thirty six atom spheres

    DOEpatents

    Piskoti, Charles R.; Zettl, Alex K.; Cohen, Marvin L.; Cote, Michel; Grossman, Jeffrey C.; Louie, Steven G.

    2005-09-06

    A solid phase or form of carbon is based on fullerenes with thirty six carbon atoms (C.sub.36). The C.sub.36 structure with D.sub.6h symmetry is one of the two most energetically favorable, and is conducive to forming a periodic system. The lowest energy crystal is a highly bonded network of hexagonal planes of C.sub.36 subunits with AB stacking. The C.sub.36 solid is not a purely van der Waals solid, but has covalent-like bonding, leading to a solid with enhanced structural rigidity. The solid C.sub.36 material is made by synthesizing and selecting out C.sub.36 fullerenes in relatively large quantities. A C.sub.36 rich fullerene soot is produced in a helium environment arc discharge chamber by operating at an optimum helium pressure (400 torr). The C.sub.36 is separated from the soot by a two step process. The soot is first treated with a first solvent, e.g. toluene, to remove the higher order fullerenes but leave the C.sub.36. The soot is then treated with a second solvent, e.g. pyridine, which is more polarizable than the first solvent used for the larger fullerenes. The second solvent extracts the C.sub.36 from the soot. Thin films and powders can then be produced from the extracted C.sub.36. Other materials are based on C.sub.36 fullerenes, providing for different properties.

  15. Carbon nanotube-clamped metal atomic chain

    PubMed Central

    Tang, Dai-Ming; Yin, Li-Chang; Li, Feng; Liu, Chang; Yu, Wan-Jing; Hou, Peng-Xiang; Wu, Bo; Lee, Young-Hee; Ma, Xiu-Liang; Cheng, Hui-Ming

    2010-01-01

    Metal atomic chain (MAC) is an ultimate one-dimensional structure with unique physical properties, such as quantized conductance, colossal magnetic anisotropy, and quantized magnetoresistance. Therefore, MACs show great potential as possible components of nanoscale electronic and spintronic devices. However, MACs are usually suspended between two macroscale metallic electrodes; hence obvious technical barriers exist in the interconnection and integration of MACs. Here we report a carbon nanotube (CNT)-clamped MAC, where CNTs play the roles of both nanoconnector and electrodes. This nanostructure is prepared by in situ machining a metal-filled CNT, including peeling off carbon shells by spatially and elementally selective electron beam irradiation and further elongating the exposed metal nanorod. The microstructure and formation process of this CNT-clamped MAC are explored by both transmission electron microscopy observations and theoretical simulations. First-principles calculations indicate that strong covalent bonds are formed between the CNT and MAC. The electrical transport property of the CNT-clamped MAC was experimentally measured, and quantized conductance was observed. PMID:20427743

  16. Chains of carbon atoms: A vision or a new nanomaterial?

    PubMed Central

    2015-01-01

    Summary Linear strings of sp1-hybridized carbon atoms are considered as a possible phase of carbon since decades. Whereas the debate about the stability of the corresponding bulk phase carbyne continues until today, the existence of isolated chains of carbon atoms has meanwhile been corroborated experimentally. Since graphene, as the two-dimensional sp2-bonded allotrope of carbon, has become a vast field, the question about the importance of one-dimensional carbon became of renewed interest. The present article gives an overview of the work that has been carried out on chains of carbon atoms in the past one or two decades. The review concentrates on isolated chains of carbon atoms and summarizes the experimental observations to date. While the experimental information is still very limited, many calculations of the physical and chemical properties have been published in the past years. Some of the most important theoretical studies and their importance in the present experimental situation are reviewed. PMID:25821697

  17. Chains of carbon atoms: A vision or a new nanomaterial?

    PubMed

    Banhart, Florian

    2015-01-01

    Linear strings of sp(1)-hybridized carbon atoms are considered as a possible phase of carbon since decades. Whereas the debate about the stability of the corresponding bulk phase carbyne continues until today, the existence of isolated chains of carbon atoms has meanwhile been corroborated experimentally. Since graphene, as the two-dimensional sp(2)-bonded allotrope of carbon, has become a vast field, the question about the importance of one-dimensional carbon became of renewed interest. The present article gives an overview of the work that has been carried out on chains of carbon atoms in the past one or two decades. The review concentrates on isolated chains of carbon atoms and summarizes the experimental observations to date. While the experimental information is still very limited, many calculations of the physical and chemical properties have been published in the past years. Some of the most important theoretical studies and their importance in the present experimental situation are reviewed.

  18. Soil Carbon Storage and Turnover in an Old-Growth Coastal Redwood Forest and Adjacent Prairie

    NASA Astrophysics Data System (ADS)

    McFarlane, K. J.; Torn, M. S.; Mambelli, S.; Dawson, T. E.

    2010-12-01

    Coastal redwood (Sequoia sempervirens) forests store lots of carbon in aboveground tree biomass because redwoods are very long-lived and can grow very large. Redwood is known for its high resistance to decay, a result of high levels of aromatic compounds (tannins) in the tree’s tissues. We tested the hypothesis that because coastal redwoods are highly productive and produce organic matter that is chemically resistant to decay, old-growth redwood forests should store large amounts of stabilized soil carbon. We measured soil C storage to 110 cm depth in an old-growth coastal redwood forest and used physical soil fractionation combined with radiocarbon measurements to determine soil organic matter turnover time. In addition, we measured soil C storage and turnover at an adjacent prairie experiencing the same climate and with soils derived from the same parent material. We found larger soil C stocks to 110 cm at the prairie (350 Mg C ha-1) than the redwood forest (277 Mg C ha-1) even with O-horizons included for the forest. Larger N stocks were also observed at the prairie than the redwood and these differences in stocks were driven by higher C and N concentrations in mineral soils at the prairie. Differences between ecosystems in soil C and N concentrations, C:N ratios, and C and N stocks were observed for the top 50 cm only, suggesting that the influence of the different litter types did not extend to deeper soils. Contrary to what was expected, bulk soil and heavy density-fraction Δ14C values were higher, indicating shorter turnover times, for the redwood forest than the prairie. In summary, we did not observe greater C storage or 14C-based turnover times in old-growth redwood forest compared to adjacent prairie, suggesting chemical recalcitrance of litter inputs does not drive soil C stabilization at these ecosystems.

  19. ATOMIC CARBON IN THE UPPER ATMOSPHERE OF TITAN

    SciTech Connect

    Zhang, X.; Yung, Y. L.; Ajello, J. M.

    2010-01-01

    The atomic carbon emission C I line feature at 1657 A ({sup 3} P {sup 0} {sub J}-{sup 3} P{sub J} ) in the upper atmosphere of Titan is first identified from the airglow spectra obtained by the Cassini Ultra-violet Imaging Spectrograph. A one-dimensional photochemical model of Titan is used to study the photochemistry of atomic carbon on Titan. Reaction between CH and atomic hydrogen is the major source of atomic carbon, and reactions with hydrocarbons (C{sub 2}H{sub 2} and C{sub 2}H{sub 4}) are the most important loss processes. Resonance scattering of sunlight by atomic carbon is the dominant emission mechanism. The emission intensity calculations based on model results show good agreement with the observations.

  20. Angular distribution of photoelectrons from atomic oxygen, nitrogen, and carbon

    NASA Technical Reports Server (NTRS)

    Manson, S. T.; Kennedy, D. J.; Starace, A. F.; Dill, D.

    1974-01-01

    The angular distribution of photoelectrons from atomic oxygen is investigated using Hartree-Fock (HF) wave functions. The correct formulation is used to compare HS and HF results. Agreement between these results is good and the HS calculations have been extended to atomic nitrogen and carbon as well.

  1. Atomic-Scale Investigations of Multiwall Carbon Nanotube Growth

    NASA Astrophysics Data System (ADS)

    Behr, Michael John

    ) rotations, twists, and bends along their axial length between adjacent locations. Distortions are most severe away from the base up into the nanotube where the number of walls is large. This suggests that the stresses generated by the surrounding nanotube distort the catalyst particle during growth. Fe 3C catalyst nanoparticles that are located inside the base of well-graphitized CNTs of similar structure and diameter do not exhibit a preferred orientation relative to the nanotube axis. Thus, it does not appear that the graphene nanotube walls of a CNT are necessarily produced in an epitaxial process directly from Fe3C faces. Chemical processes occurring at the catalyst-CNT interface during growth were inferred by measuring, ex situ, changes in atomic bonding at an atomic scale with a 0.15 nanometer electron probe. The observed variation in carbon concentration through the base of catalyst crystals reveals that carbon from the gas phase decomposes on Fe 3C, near where the CNT walls terminate at the catalyst base. An amorphous carbon-rich layer at the catalyst base provides the source for CNT growth. EELS measurements and Z-contrast STEM imaging provide evidence that carbon diffuses on the Fe3C catalyst surface, along its interface with both the iron oxide shell and CNT walls. Atomic-scale EELS measurements at the catalyst surface in locations of CNT wall formation revealed no change in the iron L23 edge compared to the bulk of the catalyst, indicating that Fe3C did not decompose to BCC iron and graphite during CNT wall formation. Hydrogen atoms also interact with the graphene walls of CNTs. When the flux of H atoms is high, the continuous cylindrical nanotube walls can be etched and amorphized. Etching is not uniform across the length of the CNT, but rather, small etch pits form at defective sites on the CNT walls along the entire nanotube length. Once an etch pit is formed, etching proceeds rapidly, and the remainder of the CNT is quickly etched away. By examining the H

  2. Automated manipulation of carbon nanotubes using atomic force microscopy.

    PubMed

    Zhang, Chao; Wu, Sen; Fu, Xing

    2013-01-01

    The manipulation of carbon nanotubes is an important and essential step for carbon-based nanodevice or nanocircuit assembly. However, the conventional push-and-image approach of manipulating carbon nanotubes using atomic force microscopy has low efficiency on account of the reduplicated scanning process during manipulation. In this article, an automated manipulation system is designed and tested. This automated manipulation system, which includes an atomic force microscope platform and a self-developed computer program for one-dimensional manipulation, is capable of automatically moving any assigned individual carbon nanotube to a defined target location without any intermediate scanning procedure. To demonstrate the high-efficiency of this automated manipulation system and its potential applications in nanoassembly, two experiments were conducted. The first experiment used this system to manipulate a carbon nanotube to a defined target location. In the second experiment, this system was used to automatically manipulate several carbon nanotubes for generating and translating a defined pattern of nanotubes.

  3. Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors

    PubMed Central

    Khalilov, Umedjon; Bogaerts, Annemie; Neyts, Erik C.

    2015-01-01

    Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. PMID:26691537

  4. Relative stopping powers for atomic and molecular ions in carbon

    NASA Astrophysics Data System (ADS)

    Steuer, Malcolm F.

    1986-03-01

    Electronic stopping powers of carbon for atomic and molecular nitrogen ions have been calculated using semi-classical free electron scattering from Herman-Skillman potentials, parametrized to include an adjustable exponential screening factor F( tv, Z), representing atomic ions. For molecular ions, aligned along the beam direction and having velocity 1.2 a.u., the stopping powers for individual atomic components were calculated as a function of internuclear separation. Screening factors for the two centers of force were assumed to decrease linearly from the value at zero internuclear separation, equivalent to that of a silicon ion, to that for nitrogen ions at large separations. Results are consistent with the diminishment of average stopping power per atomic ion which has been observed for beam-aligned nitrogen molecular ions. Similar calculations for molecular hydrogen in carbon agree with the enhancement of stopping power which has been observed. Evidence of nonlinear effects is indicated.

  5. Reactions of carbon atoms in pulsed molecular beams

    SciTech Connect

    Reisler, H.

    1993-12-01

    This research program consists of a broad scope of experiments designed to unravel the chemistry of atomic carbon in its two spin states, P and D, by using well-controlled initial conditions and state-resolved detection of products. Prerequisite to the proposed studies (and the reason why so little is known about carbon atom reactions), is the development of clean sources of carbon atoms. Therefore, in parallel with the studies of its chemistry and reaction dynamics, the authors continuously explore new, state-specific and efficient ways of producing atomic carbon. In the current program, C({sup 3}P) is produced via laser ablation of graphite, and three areas of study are being pursued: (i) exothermic reactions with small inorganic molecules (e.g., O{sub 2}, N{sub 2}O, NO{sub 2}) that can proceed via multiple pathways; (ii) the influence of vibrational and translational energy on endothermic reactions involving H-containing reactants that yield CH products (e.g., H{sub 2}O H{sub 2}CO); (iii) reactions of C({sup 3}P) with free radicals (e.g., HCO, CH{sub 3}O). In addition, the authors plan to develop a source of C({sup 1}D) atoms by exploiting the pyrolysis of diazotetrazole and its salts in the ablation source. Another important goal involves collaboration with theoreticians in order to obtain relevant potential energy surfaces, rationalize the experimental results and predict the roles of translational and vibrational energies.

  6. A modern analog for carbonate source-to-sink sedimentary systems: the Glorieuses archipelago and adjacent basin (SW Indian Ocean)

    NASA Astrophysics Data System (ADS)

    Jorry, S.; Jouet, G.; Prat, S.; Courgeon, S.; Le Roy, P.; Camoin, G.; Caline, B.

    2014-12-01

    This study presents the geomorphological and sedimentological analysis of a modern carbonate source-to-sink system located north of Madagascar (SW Indian Ocean). The sedimentary system is composed of an isolated carbonate platform sited on top of a seamount rising steeply from the seabed located at 3000 m water depth. The slope of the seamount is incised by canyons, and meandering channels occur above lobbed sedimentary bodies at the foot of the slope. The dataset consists of dredges, sediment piston cores, swath bathymetry and seismic (sparker and 2D high-resolution) lines collected from inner platform (less than 5 m deep) to the adjacent deep sedimentary basin. Particle size analysis and composition of carbonate grains are used to characterize the distribution and heterogeneity of sands accumulated on the archipelago. Main results show that composition of carbonate sediments is dominated by segments of Halimeda, large benthic foraminifera, coral debris, molluscs, echinoderms, bryozoans and sponges. According to the shape and the position of sandwaves and intertidal sandbars developed in the back-barrier reef, the present organization of these well-sorted fine-sand accumulations appears to be strongly influenced by flood tidal currents. Seismic lines acquired from semi-enclosed to open lagoon demonstrate that most of the sediment is exported and accumulated along the leeward margin of the platform, which is connected to a canyon network incising the outer slope. Following the concept of highstand shedding of carbonate platforms (Schlager et al., 1994), excess sediment is exported by plumes and gravity flows to the adjacent deep sea where it feeds a carbonate deep-sea fan. Combined observations from platform to basin allow to explain how the Glorieuses carbonate source to sink system has evolved under the influence of climate and of relative sea-level changes since the last interglacial.

  7. Neutral atomic carbon in dense molecular clouds

    NASA Technical Reports Server (NTRS)

    Zmuidzinas, J.; Betz, A. L.; Boreiko, R. T.; Goldhaber, D. M.

    1988-01-01

    The 370 micron 3P2-3P1 fine-structure line of neutral carbon was detected in seven sources: OMC 1, NGC 2024, S140, W3, DR 21, M17, and W51. Simultaneous analysis of J = 2-1 data and available observations of the J = 1-0 line make it possible to deduce optical depths and excitation temperatures for these lines. These data indicate that both C I lines are likely to be optically thin, and that the ratio of C I to CO column densities in these clouds is typically about 0.1.

  8. Dielectric barrier discharge carbon atomic emission spectrometer: universal GC detector for volatile carbon-containing compounds.

    PubMed

    Han, Bingjun; Jiang, Xiaoming; Hou, Xiandeng; Zheng, Chengbin

    2014-01-07

    It was found that carbon atomic emission can be excited in low temperature dielectric barrier discharge (DBD), and an atmospheric pressure, low power consumption, and compact microplasma carbon atomic emission spectrometer (AES) was constructed and used as a universal and sensitive gas chromatographic (GC) detector for detection of volatile carbon-containing compounds. A concentric DBD device was housed in a heating box to increase the plasma operation temperature to 300 °C to intensify carbon atomic emission at 193.0 nm. Carbon-containing compounds directly injected or eluted from GC can be decomposed, atomized, and excited in this heated DBD for carbon atomic emission. The performance of this new optical detector was first evaluated by determination of a series of volatile carbon-containing compounds including formaldehyde, ethyl acetate, methanol, ethanol, 1-propanol, 1-butanol, and 1-pentanol, and absolute limits of detection (LODs) were found at a range of 0.12-0.28 ng under the optimized conditions. Preliminary experimental results showed that it provided slightly higher LODs than those obtained by GC with a flame ionization detector (FID). Furthermore, it is a new universal GC detector for volatile carbon-containing compounds that even includes those compounds which are difficult to detect by FID, such as HCHO, CO, and CO2. Meanwhile, hydrogen gas used in conventional techniques was eliminated; and molecular optical emission detection can also be performed with this GC detector for multichannel analysis to improve resolution of overlapped chromatographic peaks of complex mixtures.

  9. Abundance of atomic carbon /C I/ in dense interstellar clouds

    NASA Technical Reports Server (NTRS)

    Phillips, T. G.; Huggins, P. J.

    1981-01-01

    The abundance of interstellar neutral atomic carbon is investigated by means of its ground state fine-structure line emission at 492 GHz using the 91.5 cm telescope of NASAs Kuiper Airborne Observatory. Atomic carbon is found to be very abundant in dense interstellar molecular clouds with column densities of about 10 to the 19th per sq cm. Because the observations have considerably greater column densities than current theories of carbon chemistry, it is suggested that the physical conditions of these clouds are not as simple as assumed in the models. Various situations are discussed which would lead to large C I abundances, including the possibility that the chemical lifetimes of the clouds are relatively short.

  10. Carbon Sequestration and Energy Balance of Turf in the Denver Urban Ecosystem and Adjacent Tallgrass Prairie

    NASA Astrophysics Data System (ADS)

    Thienelt, T.; Anderson, D. E.; Powell, K. M.

    2012-12-01

    Urban ecosystems are currently characterized by rapid growth and are expected to continually expand. They represent an important driver of land use change. A significant component of urban ecosystems is lawns, potentially the single largest irrigated "crop" in the U.S. Between March and October of 2011 and 2012, eddy covariance measurements of net carbon dioxide exchange and evapotranspiration along with energy balance fluxes were conducted for an irrigated, fertilized lawn (rye-bluegrass-mix) in metropolitan Denver and for a nearby tallgrass prairie (big bluestem, switchgrass, cheatgrass, blue grama). Due to the semi-arid climate conditions of the Denver region, differences in management (i.e., irrigation and fertilization) are expected to have a discernible impact on ecosystem productivity and thus on carbon sequestration rates, evapotranspiration, and the partitioning of sensible and latent heat. Data for the 2011 season showed that cumulative evapotranspiration was approximately 600 mm for the urban lawn and 305 mm for the tallgrass prairie; cumulative carbon sequestration was calculated to be 172 and 85 g C/m2, respectively. Also, patterns of carbon exchange differed between the grasslands. In 2011, both sites showed daily net uptake of carbon starting in late May, but the urban lawn displayed greater diurnal variability as well as greater uptake rates in general, especially following fertilization in mid-June. In contrast, the trend of carbon uptake at the prairie site was occasionally reversed following strong convective precipitation events, resulting in a temporary net release of carbon. Preliminary data for the 2012 season (up to early July) indicated an earlier start of net carbon uptake and higher cumulative evapotranspiration for both locations, likely due to a warm spring. The continuing acquisition of data and investigation of these relations will help assess the potential impact of urban growth on regional carbon sequestration.

  11. Integrated atom detector based on field ionization near carbon nanotubes

    SciTech Connect

    Gruener, B.; Jag, M.; Stibor, A.; Visanescu, G.; Haeffner, M.; Kern, D.; Guenther, A.; Fortagh, J.

    2009-12-15

    We demonstrate an atom detector based on field ionization and subsequent ion counting. We make use of field enhancement near tips of carbon nanotubes to reach extreme electrostatic field values of up to 9x10{sup 9} V/m, which ionize ground-state rubidium atoms. The detector is based on a carpet of multiwall carbon nanotubes grown on a substrate and used for field ionization, and a channel electron multiplier used for ion counting. We measure the field enhancement at the tips of carbon nanotubes by field emission of electrons. We demonstrate the operation of the field ionization detector by counting atoms from a thermal beam of a rubidium dispenser source. By measuring the ionization rate of rubidium as a function of the applied detector voltage we identify the field ionization distance, which is below a few tens of nanometers in front of nanotube tips. We deduce from the experimental data that field ionization of rubidium near nanotube tips takes place on a time scale faster than 10{sup -10} s. This property is particularly interesting for the development of fast atom detectors suitable for measuring correlations in ultracold quantum gases. We also describe an application of the detector as partial pressure gauge.

  12. Single-shell carbon nanotubes imaged by atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Höper, Ralf; Workman, Richard K.; Chen, Dong; Sarid, Dror; Yadav, Tapesh; Withers, James C.; Loutfy, Raouf O.

    1994-05-01

    Single-shell carbon nanotubes, approximately 1 nm in diameter, have been imaged for the first time by atomic force microscopy operating in both the contact and tapping modes. For the contact mode, the height of the imaged nanotubes has been calibrated using the atomic steps of the silicon substrate on which the nanotubes were deposited. For the tapping mode, the calibration was performed using an industry-standard grating. The paper discusses substrate and sample preparation methods for the characterization by scanning probe microscopy of nanotubes deposited on a substrate.

  13. Ab initio quantum transport in atomic carbon chains

    NASA Astrophysics Data System (ADS)

    Botello-Méndez, Andrés R.; Charlier, Jean-Christophe; Banhart, Florian; NAPS Team; Carbyne Collaboration

    2015-03-01

    Carbyne, the sp-hybridized phase of carbon, is still a missing link in the family of carbon allotropes. Recently, detailed electrical measurements and first-principles electronic transport calculations have been performed on monoatomic carbon chains. When the 1D system is under strain, the current-voltage curves exhibit a semiconducting behavior, which corresponds to the polyyne structure of the atomic chain with alternating single and triple bonds. Conversely, when the chain is unstrained, the ohmic behavior is observed in agreement with the metallic cumulene structure with double bonds, confirming recent theoretical predictions, namely that a metal-insulator transition can be induced by adjusting the strain. The key role of the contacting leads is also scrutinized by ab initio quantum conductance calculations, explaining the rectifying behavior measured in monoatomic carbon chains in a non-symmetric contact configuration.

  14. Adjacency graphs and long-range interactions of atoms in quasi-degenerate states: applied graph theory

    NASA Astrophysics Data System (ADS)

    Adhikari, C. M.; Debierre, V.; Jentschura, U. D.

    2017-01-01

    We analyze, in general terms, the evolution of energy levels in quantum mechanics, as a function of a coupling parameter, and demonstrate the possibility of level crossings in systems described by irreducible matrices. In long-range interactions, the coupling parameter is the interatomic distance. We demonstrate the utility of adjacency matrices and adjacency graphs in the analysis of "hidden" symmetries of a problem; these allow us to break reducible matrices into irreducible subcomponents. A possible breakdown of the no-crossing theorem for higher-dimensional irreducible matrices is indicated, and an application to the 2 S-2 S interaction in hydrogen is briefly described. The analysis of interatomic interactions in this system is important for further progress on optical measurements of the 2 S hyperfine splitting.

  15. Carbon nanotube forests growth using catalysts from atomic layer deposition

    SciTech Connect

    Chen, Bingan; Zhang, Can; Esconjauregui, Santiago; Xie, Rongsi; Zhong, Guofang; Robertson, John; Bhardwaj, Sunil; Cepek, Cinzia

    2014-04-14

    We have grown carbon nanotubes using Fe and Ni catalyst films deposited by atomic layer deposition. Both metals lead to catalytically active nanoparticles for growing vertically aligned nanotube forests or carbon fibres, depending on the growth conditions and whether the substrate is alumina or silica. The resulting nanotubes have narrow diameter and wall number distributions that are as narrow as those grown from sputtered catalysts. The state of the catalyst is studied by in-situ and ex-situ X-ray photoemission spectroscopy. We demonstrate multi-directional nanotube growth on a porous alumina foam coated with Fe prepared by atomic layer deposition. This deposition technique can be useful for nanotube applications in microelectronics, filter technology, and energy storage.

  16. Heat conduction in double-walled carbon nanotubes with intertube additional carbon atoms.

    PubMed

    Cui, Liu; Feng, Yanhui; Tan, Peng; Zhang, Xinxin

    2015-07-07

    Heat conduction of double-walled carbon nanotubes (DWCNTs) with intertube additional carbon atoms was investigated for the first time using a molecular dynamics method. By analyzing the phonon vibrational density of states (VDOS), we revealed that the intertube additional atoms weak the heat conduction along the tube axis. Moreover, the phonon participation ratio (PR) demonstrates that the heat transfer in DWCNTs is dominated by low frequency modes. The added atoms cause the mode weight factor (MWF) of the outer tube to decrease and that of the inner tube to increase, which implies a lower thermal conductivity. The effects of temperature, tube length, and the number and distribution of added atoms were studied. Furthermore, an orthogonal array testing strategy was designed to identify the most important structural factor. It is indicated that the tendencies of thermal conductivity of DWCNTs with added atoms change with temperature and length are similar to bare ones. In addition, thermal conductivity decreases with the increasing number of added atoms, more evidently for atom addition concentrated at some cross-sections rather than uniform addition along the tube length. Simultaneously, the number of added atoms at each cross-section has a considerably more remarkable impact, compared to the tube length and the density of chosen cross-sections to add atoms.

  17. Probing the improbable: imaging carbon atoms in alumina

    SciTech Connect

    Marquis, E A; Yahia, Noor; Larson, David J.; Miller, Michael K; Todd, Richard

    2010-01-01

    Atom-probe tomography has proven very powerful to analyze the detailed structure and chemistry of metallic alloys and semiconductor structures while ceramic materials have remained outside its standard purview. In the current work, we demonstrate that bulk alumina can be quantitatively analyzed and microstructural features observed. The analysis of grain boundary carbon segregation - barely achievable by electron microscopy - opens the possibility of understanding the mechanistic effects of dopants on mechanical properties, fracture and wear properties of bulk oxides.

  18. Stability of conductance oscillations in carbon atomic chains

    NASA Astrophysics Data System (ADS)

    Yu, Jing-Xin; Hou, Zhi-Wei; Liu, Xiu-Ying

    2015-06-01

    The conductance stabilities of carbon atomic chains (CACs) with different lengths are investigated by performing theoretical calculations using the nonequilibrium Green’s function method combined with density functional theory. Regular even-odd conductance oscillation is observed as a function of the wire length. This oscillation is influenced delicately by changes in the end carbon or sulfur atoms as well as variations in coupling strength between the chain and leads. The lowest unoccupied molecular orbital in odd-numbered chains is the main transmission channel, whereas the conductance remains relatively small for even-numbered chains and a significant drift in the highest occupied molecular orbital resonance toward higher energies is observed as the number of carbon atoms increases. The amplitude of the conductance oscillation is predicted to be relatively stable based on a thiol joint between the chain and leads. Results show that the current-voltage evolution of CACs can be affected by the chain length. The differential and second derivatives of the conductance are also provided. Project supported by the National Natural Science Foundation of China (Grant Nos. 11304079, 11404094, and 51201059), the Priority Scientific and Technological Project of Henan Province, China (Grant No. 14A140027), the School Fund (Grant No. 2012BS055), and the Plan of Natural Science Fundamental Research of Henan University of Technology, China (Grant No. 2014JCYJ15).

  19. Rhenium-catalysed dehydrogenative borylation of primary and secondary C(sp3)-H bonds adjacent to a nitrogen atom.

    PubMed

    Murai, Masahito; Omura, Tetsuya; Kuninobu, Yoichiro; Takai, Kazuhiko

    2015-03-18

    Rhenium-catalysed C(sp(3))-H bond borylation in the absence of any oxidant, hydrogen acceptor, or external ligand, with the generation of H2 as the sole byproduct is described. The transformation, which represents a rare example of rhenium-catalysed C(sp(3))-H bond functionalisation, features high atom efficiency and simple reaction conditions.

  20. Voronoi analysis of the short–range atomic structure in iron and iron–carbon melts

    SciTech Connect

    Sobolev, Andrey; Mirzoev, Alexander

    2015-08-17

    In this work, we simulated the atomic structure of liquid iron and iron–carbon alloys by means of ab initio molecular dynamics. Voronoi analysis was used to highlight changes in the close environments of Fe atoms as carbon concentration in the melt increases. We have found, that even high concentrations of carbon do not affect short–range atomic order of iron atoms — it remains effectively the same as in pure iron melts.

  1. Influence of disturbance on carbon exchange in a permafrost collapse and adjacent burned forest

    USGS Publications Warehouse

    Myers-Smith, I. H.; McGuire, A.D.; Harden, J.W.; Chapin, F. S.

    2007-01-01

    We measured CO2 and CH4 exchange from the center of a Sphagnum-dominated permafrost collapse, through an aquatic most, and into a recently burned black spruce forest on the Tanana River floodplain in interior Alaska. In the anomalously dry growing season of 2004, both the collapse and the surrounding burned area were net sink, s for CO2, with a mean daytime net ecosystem exchange of -1.4 ??mol CO2 m-2 s-1, while the moat was a CH4 source with a mean flux of 0.013 ??mol CH4 m-2 s-1. Regression analyses identified temperature as the dominant factor affecting intragrowing season variation in CO2 exchange and soil moisture as the primary control influencing CH4 emissions. CH4 emissions during the wettest portion of the growing season were four times higher than during the driest periods. If temperatures continue to warm, peatlahd vegetation will likely expand with permafrost degradation, resulting in greater carbon accumulation and methane emissions for the landscape as a whole. Copyright 2007 by the American Geophysical Union.

  2. Distribution of surficial sediment in Long Island Sound and adjacent waters: Texture and total organic carbon

    USGS Publications Warehouse

    Poppe, L.J.; Knebel, H. J.; Mlodzinska, Z.J.; Hastings, M.E.; Seekins, B.A.

    2000-01-01

    The surficial sediment distribution within Long Island Sound has been mapped and described using bottom samples, photography, and sidescan sonar, combined with information from the geologic literature. The distributions of sediment type and total organic carbon (TOC) reveal several broad trends that are largely related to the sea-floor geology, the bathymetry, and the effects of modern tidal- and wind-driven currents. Sediment types are most heterogeneous in bathymetrically complex and shallow nearshore areas; the heterogeneity diminishes and the texture fines with decreasing bottom-current energy. Lag deposits of gravel and gravelly sand dominate the surficial sediment texture in areas where bottom currents are the strongest (such as where tidal flow is constricted) and where glacial till crops out at the sea floor. Sand is the dominant sediment type in areas characterized by active sediment transport and in shallow areas affected by fine-grained winnowing. Silty sand and sand-silt-clay mark transitions within the basin from higher- to lower-energy environments, suggesting a diminished hydraulic ability to sort and transport sediment. Clayey silt and silty clay are the dominant sediment types accumulating in the central and western basins and in other areas characterized by long-term depositional environments. The amount of TOC in the sediments of Long Island Sound varies inversely with sediment grain size. Concentrations average more than 1.9% (dry weight) in clayey silt, but are less than 0.4% in sand. Generally, values for TOC increase both toward the west in the Sound and from the shallow margins to the deeper parts of the basin floor. Our data also suggest that TOC concentrations can vary seasonally.

  3. Atomic-focuser imaging in electron nanodiffraction from carbon nanoshells

    PubMed

    Cowley

    2000-03-01

    When nanodiffraction patterns are obtained by transmission through the top and bottom walls of near-spherical, hollow carbon nano-shells, using the focused probe of a STEM instrument, a graphitic crystal in one wall may act as an atomic focuser to produce high-resolution images of small regions of the other wall within the central beam and the diffraction disks of the nanodiffraction pattern. A theoretical analysis of the imaging process is given. Images showing one- and two-dimensional periodicities, with fringe spacings as small as 0.124 nm, and also images showing non-periodic features have been obtained from carbon nanoshells having diameters of the order of 100 nm.

  4. An important atomic process in the CVD growth of graphene: Sinking and up-floating of carbon atom on copper surface

    NASA Astrophysics Data System (ADS)

    Li, Yingfeng; Li, Meicheng; Gu, TianSheng; Bai, Fan; Yu, Yue; Trevor, Mwenya; Yu, Yangxin

    2013-11-01

    By density functional theory (DFT) calculations, the early stages of the growth of graphene on copper (1 1 1) surface are investigated. At the very first time of graphene growth, the carbon atom sinks into subsurface. As more carbon atoms are adsorbed nearby the site, the sunken carbon atom will spontaneously form a dimer with one of the newly adsorbed carbon atoms, and the formed dimer will up-float on the top of the surface. We emphasize the role of the co-operative relaxation of the co-adsorbed carbon atoms in facilitating the sinking and up-floating of carbon atoms. In detail: when two carbon atoms are co-adsorbed, their co-operative relaxation will result in different carbon-copper interactions for the co-adsorbed carbon atoms. This difference facilitates the sinking of a single carbon atom into the subsurface. As a third carbon atom is co-adsorbed nearby, it draws the sunken carbon atom on top of the surface, forming a dimer. Co-operative relaxations of the surface involving all adsorbed carbon atoms and their copper neighbors facilitate these sinking and up-floating processes. This investigation is helpful for the deeper understanding of graphene synthesis and the choosing of optimal carbon sources or process.

  5. Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles

    NASA Astrophysics Data System (ADS)

    Jiang, D. E.; Carter, Emily A.

    2005-01-01

    We employ spin-polarized periodic density functional theory (DFT) to examine carbon atom adsorption on, absorption in, and diffusion into Fe(110) and Fe(100). We find that carbon atoms bind strongly with Fe surfaces and prefer high coordination sites. The carbon atom is predicted to adsorb on the long-bridge site on Fe(110) and the fourfold hollow site on Fe(100). Due to the very short distance between the carbon atom and the subsurface Fe atom of Fe(100), the carbon atom binds more strongly with Fe(100) than with Fe(110). In the subsurface region, the carbon atom prefers the octahedral site, as in bulk Fe. We find that the carbon atom is more stable in the subsurface octahedral site of Fe(110) than that of Fe(100), since the strain caused by the interstitial carbon atom is released by pushing one surface Fe atom towards vacuum by 0.5 Å in Fe(110), while the distortion in Fe(100) propagates far into the lattice. Diffusion of carbon atoms into Fe(110) and Fe(100) subsurfaces goes through transition states where the carbon atom is coordinated to four Fe atoms. The barriers to diffusion into Fe(110) and Fe(100) are 1.18 eV and 1.47 eV, respectively. The larger diffusion barrier into Fe(100) is mainly due to the stronger bonding between carbon and the Fe(100) surface. We predict that the rate-limiting step for C incorporation into bulk Fe is the initial diffusion to subsurface sites, while the rate-limiting step for absorbed carbon segregation to the surface is bulk diffusion, with no expected difference between rates to segregate to different surfaces. Lastly, we predict that graphite formation will be more favorable on C -covered Fe(110) than C -covered Fe(100).

  6. A first-principle study of one-dimensional carbon atomic chain inserted single-wall carbon nanotubes.

    PubMed

    Mao, Yuliang; Zhong, JianXin; Yuan, JianMei; Zhao, Xinluo; Ando, Yoshinori

    2006-05-01

    Using first principles calculations, we investigate the atomic and electronic structure of carbon nanowires (CNWs) as the carbon chain inserted into single wall carbon nanotubes (SWCNTs). It indicates that the (5,5) CNW system exhibits metallic character, however, the insertion of carbon chain can transit a semi-conducting (9,0) SWCNT into a metallic.

  7. Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction

    PubMed Central

    Gao, Shan; Sun, Zhongti; Liu, Wei; Jiao, Xingchen; Zu, Xiaolong; Hu, Qitao; Sun, Yongfu; Yao, Tao; Zhang, Wenhua; Wei, Shiqiang; Xie, Yi

    2017-01-01

    The role of oxygen vacancies in carbon dioxide electroreduction remains somewhat unclear. Here we construct a model of oxygen vacancies confined in atomic layer, taking the synthetic oxygen-deficient cobalt oxide single-unit-cell layers as an example. Density functional theory calculations demonstrate the main defect is the oxygen(II) vacancy, while X-ray absorption fine structure spectroscopy reveals their distinct oxygen vacancy concentrations. Proton transfer is theoretically/experimentally demonstrated to be a rate-limiting step, while energy calculations unveil that the presence of oxygen(II) vacancies lower the rate-limiting activation barrier from 0.51 to 0.40 eV via stabilizing the formate anion radical intermediate, confirmed by the lowered onset potential from 0.81 to 0.78 V and decreased Tafel slope from 48 to 37 mV dec−1. Hence, vacancy-rich cobalt oxide single-unit-cell layers exhibit current densities of 2.7 mA cm−2 with ca. 85% formate selectivity during 40-h tests. This work establishes a clear atomic-level correlation between oxygen vacancies and carbon dioxide electroreduction. PMID:28220847

  8. Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction

    NASA Astrophysics Data System (ADS)

    Gao, Shan; Sun, Zhongti; Liu, Wei; Jiao, Xingchen; Zu, Xiaolong; Hu, Qitao; Sun, Yongfu; Yao, Tao; Zhang, Wenhua; Wei, Shiqiang; Xie, Yi

    2017-02-01

    The role of oxygen vacancies in carbon dioxide electroreduction remains somewhat unclear. Here we construct a model of oxygen vacancies confined in atomic layer, taking the synthetic oxygen-deficient cobalt oxide single-unit-cell layers as an example. Density functional theory calculations demonstrate the main defect is the oxygen(II) vacancy, while X-ray absorption fine structure spectroscopy reveals their distinct oxygen vacancy concentrations. Proton transfer is theoretically/experimentally demonstrated to be a rate-limiting step, while energy calculations unveil that the presence of oxygen(II) vacancies lower the rate-limiting activation barrier from 0.51 to 0.40 eV via stabilizing the formate anion radical intermediate, confirmed by the lowered onset potential from 0.81 to 0.78 V and decreased Tafel slope from 48 to 37 mV dec-1. Hence, vacancy-rich cobalt oxide single-unit-cell layers exhibit current densities of 2.7 mA cm-2 with ca. 85% formate selectivity during 40-h tests. This work establishes a clear atomic-level correlation between oxygen vacancies and carbon dioxide electroreduction.

  9. The stoichiometric ratio during biological removal of inorganic carbon and nutrient in the Mississippi River plume and adjacent continental shelf

    NASA Astrophysics Data System (ADS)

    Huang, W.-J.; Cai, W.-J.; Powell, R. T.; Lohrenz, S. E.; Wang, Y.; Jiang, L.-Q.; Hopkinson, C. S.

    2012-02-01

    The stoichiometric ratios of dissolved inorganic carbon (DIC) and nutrients during biological removal have been widely assumed to follow the Redfield ratios (especially the C/N ratio) in large river plume ecosystems. However, this assumption has not been systematically examined and documented because DIC and nutrients are rarely studied simultaneously in a river plume area, a region in which they can be affected by strong river-ocean mixing as well as intense biological activity. We examined stoichiometric ratios of DIC, total alkalinity (TA), and nutrients (NO3, PO43- and Si(OH)4) data during biological removal in the Mississippi River plume and adjacent continental shelf in June 2003 and August 2004 with biological removals defined as the difference between measured values and values predicted on the basis of conservative mixing determined using a multi-endmember mixing model. Despite complex physical and biogeochemical influences, relationships between DIC and nutrients were strongly dependent on salinity range and geographic location, and influenced by biological removal. Lower C/Si and N/Si ratios in one nearshore area were attributed to a potential silicate source induced by water exchange with coastal salt marshes. When net biological uptake was separated from river-ocean mixing and the impact of marshes and bays excluded, stoichiometric ratios of C/N/Si were similar to the Redfield ratios, thus supporting the applicability of the Redfield-type C/N/Si ratios as a principle in river-plume biogeochemical models.

  10. Prevention of Enamel Adjacent to Bracket Demineralization Following Carbon Dioxide Laser Radiation and Titanium Tetra Fluoride Solution Treatment: An In Vitro Study

    PubMed Central

    Mirhashemi, Amir Hossein; Hakimi, Sina; Ahmad Akhoundi, Mohammad Sadegh; Chiniforush, Nasim

    2016-01-01

    Introduction: The aim of this study was to assess the caries-preventive potential of carbon dioxide (CO2) laser application in conjunction with the use of titanium tetra fluoride solution on the enamel adjacent to bracket. Methods: Seventy-five freshly extracted bovine incisors were used. In order to attach the brackets, the area of examination was covered with adhesive tape to limit acid etching of the entire enamel surface. Metal orthodontic brackets for upper central were bonded to all the teeth following the manufacturer’s instruction. Then all the teeth were painted with 2 layers of acid-resistant nail varnish on all surfaces except the boxes area cervical to the brackets. The teeth were then randomly divided into five groups (n = 15): control group (C); laser group (L); titanium group (T); laser-titanium group (LT) and titanium-laser group (TL). The laser-titanium group was first irradiated with CO2 laser (same as the L group) then TiF4 solution was applied on the enamel (same as the T group). Samples in the TL group were first treated with TiF4 solution (same as the T group) and then irradiated with CO2 laser on the surface (same as the L group). Then, the teeth were immersed in pH-cycling solutions. After that, the amount of calcium released into the two solutions (de- and re-mineralization) was measured with an atomic absorption spectroscopy. The data were analyzed by one-way Analysis of var-iance (ANOVA) and Tukey test. Results: Calcium loss in LT, TL and T groups were significantly lower than those in the L and C groups (P < 0.05). Conclusion: The application of Titanium tetra fluoride 4% solution on enamel can inhibit as much as 87% of subsequent caries like lesion progression. PMID:28144441

  11. The Relativistic Effects on the Carbon-Carbon Coupling Constants Mediated by a Heavy Atom.

    PubMed

    Wodyński, Artur; Malkina, Olga L; Pecul, Magdalena

    2016-07-21

    The (2)JCC, (3)JCC, and (4)JCC spin-spin coupling constants in the systems with a heavy atom (Cd, In, Sn, Sb, Te, Hg, Tl, Pb, Bi, and Po) in the coupling path have been calculated by means of density functional theory. The main goal was to estimate the relativistic effects on spin-spin coupling constants and to explore the factors which may influence them, including the nature of the heavy atom and carbon hybridization. The methods applied range, in order of reduced complexity, from the Dirac-Kohn-Sham (DKS) method (density functional theory with four-component Dirac-Coulomb Hamiltonian), through DFT with two- and one-component zeroth-order regular approximation (ZORA) Hamiltonians, to scalar effective core potentials (ECPs) with the nonrelativistic Hamiltonian. The use of DKS and ZORA methods leads to very similar results, and small-core ECPs of the MDF and MWB variety reproduce correctly the scalar relativistic effects. Scalar relativistic effects usually are larger than the spin-orbit coupling effects. The latter tend to influence the most the coupling constants of the sp(3)-hybridized carbon atoms and in compounds of the p-block heavy atoms. Large spin-orbit coupling contributions for the Po compounds are probably connected with the inverse of the lowest triplet excitation energy.

  12. Rotational Spectrum and Carbon Atom Structure of Dihydroartemisinic Acid

    NASA Astrophysics Data System (ADS)

    Evangelisti, Luca; Seifert, Nathan A.; Spada, Lorenzo; Pate, Brooks

    2016-06-01

    Dihydroartemisinic acid (DHAA, C15H24O2, five chiral centers) is a precursor in proposed low-cost synthetic routes to the antimalarial drug artemisinin. In one reaction process being considered in pharmaceutical production, DHAA is formed from an enantiopure sample of artemisinic acid through hydrogenation of the alkene. This reaction needs to properly set the stereochemistry of the asymmetric carbon for the synthesis to produce artemisinin. A recrystallization process can purify the diastereomer mixture of the hydrogenation reaction if the unwanted epimer is produced in less than 10% abundance. There is a need in the process analytical chemistry to rapidly (less than 1 min) measure the diastereomer excess and current solutions, such a HPLC, lack the needed measurement speed. The rotational spectrum of DHAA has been measured at 300:1 signal-to-noise ratio in a chirped-pulsed Fourier transform microwave spectrometer operating from 2-8 GHz using simple heating of the compound. The 13C isotope analysis provides a carbon atom structure that confirms the diastereomer. This structure is in excellent agreement with quantum chemistry calculations at the B2PLYPD3/ 6-311++G** level of theory. The DHAA spectrum is expected to be fully resolved from the unwanted diastereomer raising the potential for fast diastereomer excess measurement by rotational spectroscopy in the pharmaceutical production process.

  13. In situ nucleation of carbon nanotubes by the injection of carbon atoms into metal particles

    NASA Astrophysics Data System (ADS)

    Rodríguez-Manzo, Julio A.; Terrones, Mauricio; Terrones, Humberto; Kroto, Harold W.; Sun, Litao; Banhart, Florian

    2007-05-01

    The synthesis of carbon nanotubes (CNTs) of desired chiralities and diameters is one of the most important challenges in nanotube science and achieving such selectivity may require a detailed understanding of their growth mechanism. We report the formation of CNTs in an entirely condensed phase process that allows us, for the first time, to monitor the nucleation of a nanotube on the spherical surface of a metal particle. When multiwalled CNTs containing metal particle cores are irradiated with an electron beam, carbon from graphitic shells surrounding the metal particles is ingested into the body of the particle and subsequently emerges as single-walled nanotubes (SWNTs) or multiwalled nanotubes (MWNTs) inside the host nanotubes. These observations, at atomic resolution in an electron microscope, show that there is direct bonding between the tubes and the metal surface from which the tubes sprout and can be readily explained by bulk diffusion of carbon through the body of catalytic particles, with no evidence of surface diffusion.

  14. Dissolved organic carbon content and characteristics in relation to carbon dioxide partial pressure across Poyang Lake wetlands and adjacent aquatic systems in the Changjiang basin.

    PubMed

    Wang, Huaxin; Jiao, Ruyuan; Wang, Fang; Zhang, Lu; Yan, Weijin

    2016-12-01

    Dissolved organic carbon (DOC) plays diverse roles in carbon biogeochemical cycles. Here, we explored the link between DOC and pCO2 using high-performance size-exclusion chromatography (HPSEC) with UV254 detection and excitation emission matrix (EEM) fluorescence spectroscopy to determine the molecular weight distribution (MW) and the spectral characteristics of DOC, respectively. The relationship between DOC and pCO2 was investigated in the Poyang Lake wetlands and their adjacent aquatic systems. The results indicated significant spatial variation in the DOC concentrations, MW distributions, and pCO2. The DOC concentration was higher in the wetlands than in the rivers and lakes. pCO2 was high in wetlands in which the dominant vegetation was Phragmites australis, whereas it was low in wetlands in which Carex tristachya was the dominant species. DOC was divided into five fractions according to MW, as follows: super-low MW (SLMW, <1 kDa); low MW (LMW, 1-2.5 kDa); intermediate MW (IMW, 2.5-3.5 kDa); high MW (HMW, 3.5-6 kDa); and super-high MW (SMW, > 40 kDa). Rivers contained high proportions of HMW and extremely low amounts of SLMW, whereas wetlands had relatively high proportions of SLMW. The proportion of SMW (SMWp) was particularly high in wetlands. We found that pCO2 significantly positively correlated with the proportion of IMW, and significantly negatively correlated with SMWp. These data improve our understanding of the MW of bioavailable DOC and its conversion to CO2. The present results demonstrate that both the content and characteristics of DOC significantly affect pCO2. pCO2 and DOC must be studied further to help understanding the role of the wetland on the regional CO2 budget.

  15. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    SciTech Connect

    Zope, Rajendra R. Baruah, Tunna; Bhusal, Shusil; Basurto, Luis; Jackson, Koblar

    2015-08-28

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C{sub 60}@C{sub 240} and C{sub 60}@C{sub 180} onions shows that, compared to the polarizability of isolated C{sub 60} fullerene, the encapsulation of the C{sub 60} in C{sub 240} and C{sub 180} fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C{sub 60} in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  16. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    NASA Astrophysics Data System (ADS)

    Zope, Rajendra R.; Bhusal, Shusil; Basurto, Luis; Baruah, Tunna; Jackson, Koblar

    2015-08-01

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  17. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions.

    PubMed

    Zope, Rajendra R; Bhusal, Shusil; Basurto, Luis; Baruah, Tunna; Jackson, Koblar

    2015-08-28

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  18. Reactions of Atomic Carbon with Butene Isomers: Implications for Molecular Growth in Carbon-Rich Environments

    DOE PAGES

    Bourgalais, J.; Spencer, Michael; Osborn, David L.; ...

    2016-10-31

    We carried out the product detection studies of C(3P) atom reactions with butene (C4H8) isomers (but-1-ene, cis-but-2-ene, trans-but-2-ene) in a flow tube reactor at 353 K and 4 Torr under multiple collision conditions. Ground state carbon atoms are generated by 248 nm laser photolysis of tetrabromomethane, CBr4, in a buffer of helium. Thermalized reaction products are detected using synchrotron tunable VUV photoionization and time-of-flight mass spectrometry. The temporal profiles of the detected ions are used to discriminate products from side or secondary reactions. Furthermore, for the C(3P) + trans-but-2-ene and C(3P) + cis-but-2-ene reactions, various isomers of C4H5 and C5H7more » are identified as reaction products formed via CH3 and H elimination. Assuming equal ionization cross sections for all C4H5 and C5H7 isomers, C4H5:C5H7 branching ratios of 0.63:1 and 0.60:1 are derived for the C(3P) + trans-but-2-ene and the C(3P) + cis-but-2-ene reactions, respectively. For the C(3P) + but-1-ene reaction, two reaction channels are observed: the H-elimination channel, leading to the formation of the ethylpropargyl isomer, and the C3H3 + C2H5 channel. Assuming equal ionization cross sections for ethylpropargyl and C3H3 radicals, a branching ratio of 1:0.95 for the C3H3 + C2H5 and H + ethylpropargyl channels is derived. Finally, the experimental results are compared to previous H atom branching ratios and used to propose the most likely mechanisms for the reaction of ground state carbon atoms with butene isomers.« less

  19. Reactions of Atomic Carbon with Butene Isomers: Implications for Molecular Growth in Carbon-Rich Environments

    NASA Astrophysics Data System (ADS)

    Bourgalais, J.; Spencer, Michael; Osborn, David L.; Goulay, F.; Le Picard, S. D.

    2016-10-01

    Product detection studies of C(3P) atom reactions with butene (C4H8) isomers (but-1-ene, cis-but-2-ene, trans-but-2-ene) are carried out in a flow tube reactor at 353 K and 4 Torr under multiple collision conditions. Ground state carbon atoms are generated by 248 nm laser photolysis of tetrabromomethane, CBr4, in a buffer of helium. Thermalized reaction products are detected using synchrotron tunable VUV photoionization and time-of-flight mass spectrometry. The temporal profiles of the detected ions are used to discriminate products from side or secondary reactions. For the C(3P) + trans-but-2-ene and C(3P) + cis-but-2-ene reactions, various isomers of C4H5 and C5H7 are identified as reaction products formed via CH3 and H elimination. Assuming equal ionization cross sections for all C4H5 and C5H7 isomers, C4H5:C5H7 branching ratios of 0.63:1 and 0.60:1 are derived for the C(3P) + trans-but-2-ene and the C(3P) + cis-but-2-ene reactions, respectively. For the C(3P) + but-1ene reaction, two reaction channels are observed: the H-elimination channel, leading to the formation of the ethylpropargyl isomer, and the C3H3 + C2H5 channel. Assuming equal ionization cross sections for ethylpropargyl and C3H3 radicals, a branching ratio of 1:0.95 for the C3H3 + C2H5 and H + ethylpropargyl channels is derived. The experimental results are compared to previous H atom branching ratios and used to propose the most likely mechanisms for the reaction of ground state carbon atoms with butene isomers.

  20. Exchange of carbon-bound hydrogen atoms ortho to the hydroxyl group in tyrosine.

    PubMed

    Martin, R B; Morlino, V J

    1965-10-22

    The carbon-bound hydrogen atoms of tyrosine that exchange with solvent protons in strongly acid solutions at about 100 degrees C are not the methylene hydrogen atoms but a pair on the aromatic ring. Of the two pairs of protons on the aromatic ring, observed in the proton magnetic resonance spectra, the pair at higher field undergoes exchange in 2.4N DCI at 100 degrees C. Other hydrogen atoms, attached either to aliphatic or aromatic carbon atoms, exhibit no noticeable exchange under the same conditions. From a chemicalshift analysis the exchanging protons are assigned as those ortho to the hydroxyl group on the aromatic ring.

  1. Space-time dynamics of carbon and environmental parameters related to carbon dioxide emissions in the Buor-Khaya Bay and adjacent part of the Laptev Sea

    NASA Astrophysics Data System (ADS)

    Semiletov, I. P.; Shakhova, N. E.; Pipko, I. I.; Pugach, S. P.; Charkin, A. N.; Dudarev, O. V.; Kosmach, D. A.; Nishino, S.

    2013-09-01

    This study aims to improve understanding of carbon cycling in the Buor-Khaya Bay (BKB) and adjacent part of the Laptev Sea by studying the inter-annual, seasonal, and meso-scale variability of carbon and related hydrological and biogeochemical parameters in the water, as well as factors controlling carbon dioxide (CO2) emission. Here we present data sets obtained on summer cruises and winter expeditions during 12 yr of investigation. Based on data analysis, we suggest that in the heterotrophic BKB area, input of terrestrially borne organic carbon (OC) varies seasonally and inter-annually and is largely determined by rates of coastal erosion and river discharge. Two different BKB sedimentation regimes were revealed: Type 1 (erosion accumulation) and Type 2 (accumulation). A Type 1 sedimentation regime occurs more often and is believed to be the quantitatively most important mechanism for suspended particular matter (SPM) and particulate organic carbon (POC) delivery to the BKB. The mean SPM concentration observed in the BKB under a Type 1 regime was one order of magnitude greater than the mean concentration of SPM (~ 20 mg L-1) observed along the Lena River stream in summer 2003. Loadings of the BKB water column with particulate material vary by more than a factor of two between the two regimes. Higher partial pressure of CO2 (pCO2), higher concentrations of nutrients, and lower levels of oxygen saturation were observed in the bottom water near the eroded coasts, implying that coastal erosion and subsequent oxidation of eroded organic matter (OM) rather than the Lena River serves as the predominant source of nutrients to the BKB. Atmospheric CO2 fluxes from the sea surface in the BKB vary from 1 to 95 mmol m-2 day-1 and are determined by specific features of hydrology and wind conditions, which change spatially, seasonally, and inter-annually. Mean values of CO2 emission from the shallow Laptev Sea were similar in September 1999 and 2005 (7.2 and 7.8 mmol m-2 day-1

  2. Carbon Nanotube Atomic Force Microscopy for Proteomics and Biological Forensics

    SciTech Connect

    Noy, A; De Yoreo, J J; Malkin, A J

    2002-01-01

    The Human Genome Project was focused on mapping the complete genome. Yet, understanding the structure and function of the proteins expressed by the genome is the real end game. But there are approximately 100,000 proteins in the human body and the atomic structure has been determined for less than 1% of them. Given the current rate at which structures are being solved, it will take more than one hundred years to complete this task. The rate-limiting step in protein structure determination is the growth of high-quality single crystals for X-ray diffraction. Synthesis of the protein stock solution as well as X-ray diffraction and analysis can now often be done in a matter of weeks, but developing a recipe for crystallization can take years and, especially in the case of membrane proteins, is often completely unsuccessful. Consequently, techniques that can either help to elucidate the factors controlling macromolecular crystallization, increase the amount of structural information obtained from crystallized macromolecules or eliminate the need for crystallization altogether are of enormous importance. In addition, potential applications for those techniques extend well beyond the challenges of proteomics. The global spread of modern technology has brought with it an increasing threat from biological agents such as viruses. As a result, developing techniques for identifying and understanding the operation of such agents is becoming a major area of forensic research for DOE. Previous to this project, we have shown that we can use in situ atomic force microscopy (AFM) to image the surfaces of growing macromolecular crystals with molecular resolution (1-5) In addition to providing unprecedented information about macromolecular nucleation, growth and defect structure, these results allowed us to obtain low-resolution phase information for a number of macromolecules, providing structural information that was not obtainable from X-ray diffraction(3). For some virus systems

  3. Carbon fiber CVD coating by carbon nanostructured for space materials protection against atomic oxygen

    NASA Astrophysics Data System (ADS)

    Pastore, Roberto; Bueno Morles, Ramon; Micheli, Davide

    2016-07-01

    , by the purpose to integrate the carbon nanostructures in the carbon fibers by means of chemical vapor deposition (CVD) method, in order to develop the basic substrate of advanced carbon-based nanocomposite for atomic oxygen protection. The nanostructures grown onto the carbon fibers can be used to create multiscale hybrid carbon nanotube/carbon fiber composites where individual carbon fibers, which are several microns in diameter, are surrounded by nanotubes. The present objective is the setting-up of the CVD parameters for a reliable growth of carbon nanostructures on carbon fiber surface; after that, the results of a preliminary characterization related to atomic oxygen effects testing by means of a ground LEO simulation facility are reported and discussed.

  4. A simple and clean source of low-energy atomic carbon

    SciTech Connect

    Krasnokutski, S. A.; Huisken, F.

    2014-09-15

    A carbon source emitting low-energy carbon atoms from a thin-walled, sealed tantalum tube via thermal evaporation has been constructed. The tube is made from a 0.05 mm thick tantalum foil and filled with {sup 12}C or {sup 13}C carbon powder. After being sealed, it is heated by direct electric current. The solvated carbon atoms diffuse to the outer surface of the tube and, when the temperature rises over 2200 K, the evaporation of atomic carbon from the surface of the tantalum tube is observed. As the evaporated species have low energy they are well-suited for the incorporation into liquid helium droplets by the pick-up technique. Mass analysis of the incorporated species reveals the dominant presence of atomic carbon and very low abundances of C{sub 2} and C{sub 3} molecules (<1%). This is in striking contrast to the thermal evaporation of pure carbon, where C{sub 3} molecules are found to be the dominant species in the gas phase. Due to the thermal evaporation and the absence of high-energy application required for the dissociation of C{sub 2} and C{sub 3} molecules, the present source provides carbon atoms with rather low energy.

  5. Dynamics of carbon-hydrogen and carbon-methyl exchanges in the collision of 3P atomic carbon with propene

    NASA Astrophysics Data System (ADS)

    Lee, Shih-Huang; Chen, Wei-Kan; Chin, Chih-Hao; Huang, Wen-Jian

    2013-11-01

    We investigated the dynamics of the reaction of 3P atomic carbon with propene (C3H6) at reactant collision energy 3.8 kcal mol-1 in a crossed molecular-beam apparatus using synchrotron vacuum-ultraviolet ionization. Products C4H5, C4H4, C3H3, and CH3 were observed and attributed to exit channels C4H5 + H, C4H4 + 2H, and C3H3 + CH3; their translational-energy distributions and angular distributions were derived from the measurements of product time-of-flight spectra. Following the addition of a 3P carbon atom to the C=C bond of propene, cyclic complex c-H2C(C)CHCH3 undergoes two separate stereoisomerization mechanisms to form intermediates E- and Z-H2CCCHCH3. Both the isomers of H2CCCHCH3 in turns decompose to C4H5 + H and C3H3 + CH3. A portion of C4H5 that has enough internal energy further decomposes to C4H4 + H. The three exit channels C4H5 + H, C4H4 + 2H, and C3H3 + CH3 have average translational energy releases 13.5, 3.2, and 15.2 kcal mol-1, respectively, corresponding to fractions 0.26, 0.41, and 0.26 of available energy deposited to the translational degrees of freedom. The H-loss and 2H-loss channels have nearly isotropic angular distributions with a slight preference at the forward direction particularly for the 2H-loss channel. In contrast, the CH3-loss channel has a forward and backward peaked angular distribution with an enhancement at the forward direction. Comparisons with reactions of 3P carbon atoms with ethene, vinyl fluoride, and vinyl chloride are stated.

  6. Reactions of Atomic Carbon with Butene Isomers: Implications for Molecular Growth in Carbon-Rich Environments

    SciTech Connect

    Bourgalais, J.; Spencer, Michael; Osborn, David L.; Goulay, F.; Le Picard, S. D.

    2016-10-31

    We carried out the product detection studies of C(3P) atom reactions with butene (C4H8) isomers (but-1-ene, cis-but-2-ene, trans-but-2-ene) in a flow tube reactor at 353 K and 4 Torr under multiple collision conditions. Ground state carbon atoms are generated by 248 nm laser photolysis of tetrabromomethane, CBr4, in a buffer of helium. Thermalized reaction products are detected using synchrotron tunable VUV photoionization and time-of-flight mass spectrometry. The temporal profiles of the detected ions are used to discriminate products from side or secondary reactions. Furthermore, for the C(3P) + trans-but-2-ene and C(3P) + cis-but-2-ene reactions, various isomers of C4H5 and C5H7 are identified as reaction products formed via CH3 and H elimination. Assuming equal ionization cross sections for all C4H5 and C5H7 isomers, C4H5:C5H7 branching ratios of 0.63:1 and 0.60:1 are derived for the C(3P) + trans-but-2-ene and the C(3P) + cis-but-2-ene reactions, respectively. For the C(3P) + but-1-ene reaction, two reaction channels are observed: the H-elimination channel, leading to the formation of the ethylpropargyl isomer, and the C3H3 + C2H5 channel. Assuming equal ionization cross sections for ethylpropargyl and C3H3 radicals, a branching ratio of 1:0.95 for the C3H3 + C2H5 and H + ethylpropargyl channels is derived. Finally, the experimental results are compared to previous H atom branching ratios and used to propose the most likely mechanisms for the reaction of ground state carbon atoms with butene isomers.

  7. Tailoring Thermal Conductivity of Single-stranded Carbon-chain Polymers through Atomic Mass Modification

    PubMed Central

    Liao, Quanwen; Zeng, Lingping; Liu, Zhichun; Liu, Wei

    2016-01-01

    Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various nanostructures, but a clear relationship between various functional groups and thermal properties of polymers remains to be established. Here, we numerically study the thermal conductivity of single-stranded carbon-chain polymers with multiple substituents of hydrogen atoms through atomic mass modification. We find that their thermal conductivity can be tuned by atomic mass modifications as revealed through molecular dynamics simulations. The simulation results suggest that heavy homogeneous substituents do not assist heat transport and trace amounts of heavy substituents can in fact hinder heat transport substantially. Our analysis indicates that carbon chain has the biggest contribution (over 80%) to the thermal conduction in single-stranded carbon-chain polymers. We further demonstrate that atomic mass modifications influence the phonon bands of bonding carbon atoms, and the discrepancies of phonon bands between carbon atoms are responsible for the remarkable drops in thermal conductivity and large thermal resistances in carbon chains. Our study provides fundamental insight into how to tailor the thermal conductivity of polymers through variable substituents. PMID:27713563

  8. Tailoring Thermal Conductivity of Single-stranded Carbon-chain Polymers through Atomic Mass Modification.

    PubMed

    Liao, Quanwen; Zeng, Lingping; Liu, Zhichun; Liu, Wei

    2016-10-07

    Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various nanostructures, but a clear relationship between various functional groups and thermal properties of polymers remains to be established. Here, we numerically study the thermal conductivity of single-stranded carbon-chain polymers with multiple substituents of hydrogen atoms through atomic mass modification. We find that their thermal conductivity can be tuned by atomic mass modifications as revealed through molecular dynamics simulations. The simulation results suggest that heavy homogeneous substituents do not assist heat transport and trace amounts of heavy substituents can in fact hinder heat transport substantially. Our analysis indicates that carbon chain has the biggest contribution (over 80%) to the thermal conduction in single-stranded carbon-chain polymers. We further demonstrate that atomic mass modifications influence the phonon bands of bonding carbon atoms, and the discrepancies of phonon bands between carbon atoms are responsible for the remarkable drops in thermal conductivity and large thermal resistances in carbon chains. Our study provides fundamental insight into how to tailor the thermal conductivity of polymers through variable substituents.

  9. Structure and stability of a silicon cluster on sequential doping with carbon atoms

    NASA Astrophysics Data System (ADS)

    AzeezullaNazrulla, Mohammed; Joshi, Krati; Israel, S.; Krishnamurty, Sailaja

    2016-02-01

    SiC is a highly stable material in bulk. On the other hand, alloys of silicon and carbon at nanoscale length are interesting from both technological as well fundamental view point and are being currently synthesized by various experimental groups (Truong et. al., 2015 [26]). In the present work, we identify a well-known silicon cluster viz., Si10 and dope it sequentially with carbon atoms. The evolution of electronic structure (spin state and the structural properties) on doping, the charge redistribution and structural properties are analyzed. It is interesting to note that the ground state SiC clusters prefer to be in the lowest spin state. Further, it is seen that carbon atoms are the electron rich centres while silicon atoms are electron deficient in every SiC alloy cluster. The carbon-carbon bond lengths in alloy clusters are equivalent to those seen in fullerene molecules. Interestingly, the carbon atoms tend to aggregate together with silicon atoms surrounding them by donating the charge. As a consequence, very few Si-Si bonds are noted with increasing concentrations of C atoms in a SiC alloy. Physical and chemical stability of doped clusters is studied by carrying out finite temperature behaviour and adsorbing O2 molecule on Si9C and Si8C2 clusters, respectively.

  10. Tailoring Thermal Conductivity of Single-stranded Carbon-chain Polymers through Atomic Mass Modification

    NASA Astrophysics Data System (ADS)

    Liao, Quanwen; Zeng, Lingping; Liu, Zhichun; Liu, Wei

    2016-10-01

    Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various nanostructures, but a clear relationship between various functional groups and thermal properties of polymers remains to be established. Here, we numerically study the thermal conductivity of single-stranded carbon-chain polymers with multiple substituents of hydrogen atoms through atomic mass modification. We find that their thermal conductivity can be tuned by atomic mass modifications as revealed through molecular dynamics simulations. The simulation results suggest that heavy homogeneous substituents do not assist heat transport and trace amounts of heavy substituents can in fact hinder heat transport substantially. Our analysis indicates that carbon chain has the biggest contribution (over 80%) to the thermal conduction in single-stranded carbon-chain polymers. We further demonstrate that atomic mass modifications influence the phonon bands of bonding carbon atoms, and the discrepancies of phonon bands between carbon atoms are responsible for the remarkable drops in thermal conductivity and large thermal resistances in carbon chains. Our study provides fundamental insight into how to tailor the thermal conductivity of polymers through variable substituents.

  11. Effects of Atomic-Scale Structure on the Fracture Properties of Amorphous Carbon - Carbon Nanotube Composites

    NASA Technical Reports Server (NTRS)

    Jensen, Benjamin D.; Wise, Kristopher E.; Odegard, Gregory M.

    2015-01-01

    The fracture of carbon materials is a complex process, the understanding of which is critical to the development of next generation high performance materials. While quantum mechanical (QM) calculations are the most accurate way to model fracture, the fracture behavior of many carbon-based composite engineering materials, such as carbon nanotube (CNT) composites, is a multi-scale process that occurs on time and length scales beyond the practical limitations of QM methods. The Reax Force Field (ReaxFF) is capable of predicting mechanical properties involving strong deformation, bond breaking and bond formation in the classical molecular dynamics framework. This has been achieved by adding to the potential energy function a bond-order term that varies continuously with distance. The use of an empirical bond order potential, such as ReaxFF, enables the simulation of failure in molecular systems that are several orders of magnitude larger than would be possible in QM techniques. In this work, the fracture behavior of an amorphous carbon (AC) matrix reinforced with CNTs was modeled using molecular dynamics with the ReaxFF reactive forcefield. Care was taken to select the appropriate simulation parameters, which can be different from those required when using traditional fixed-bond force fields. The effect of CNT arrangement was investigated with three systems: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. For each arrangement, covalent bonds are added between the CNTs and AC, with crosslink fractions ranging from 0-25% of the interfacial CNT atoms. The SWNT and MWNT array systems represent ideal cases with evenly spaced CNTs; the SWNT bundle system represents a more realistic case because, in practice, van der Waals interactions lead to the agglomeration of CNTs into bundles. The simulation results will serve as guidance in setting experimental processing conditions to optimize the mechanical properties of CNT

  12. Unexpected Huge Dimerization Ratio in One-Dimensional Carbon Atomic Chains.

    PubMed

    Lin, Yung-Chang; Morishita, Shigeyuki; Koshino, Masanori; Yeh, Chao-Hui; Teng, Po-Yuan; Chiu, Po-Wen; Sawada, Hidetaka; Suenaga, Kazutomo

    2017-01-11

    Peierls theory predicted atomic distortion in one-dimensional (1D) crystal due to its intrinsic instability in 1930. Free-standing carbon atomic chains created in situ in transmission electron microscope (TEM)1-3 are an ideal example to experimentally observe the dimerization behavior of carbon atomic chain within a finite length. We report here a surprisingly huge distortion found in the free-standing carbon atomic chains at 773 K, which is 10 times larger than the value expected in the system. Such an abnormally distorted phase only dominates at the elevated temperatures, while two distinct phases, distorted and undistorted, coexist at lower or ambient temperatures. Atom-by-atom spectroscopy indeed shows considerable variations in the carbon 1s spectra at each atomic site but commonly observes a slightly downshifted π* peak, which proves its sp(1) bonding feature. These results suggest that the simple model, relaxed and straight, is not fully adequate to describe the realistic 1D structure, which is extremely sensitive to perturbations such as external force or boundary conditions.

  13. Comparison of Carbon Sequestration Rates and Energy Balance of Turf in the Denver Urban Ecosystem and an Adjacent Native Grassland

    NASA Astrophysics Data System (ADS)

    Thienelt, T. S.; Anderson, D. E.; Powell, K. M.

    2011-12-01

    Urban ecosystems are currently characterized by rapid growth, are expected to continually expand and, thus, represent an important driver of land use change. A significant component of urban ecosystems is lawns, potentially the single largest irrigated "crop" in the U.S. Beginning in March of 2011 (ahead of the growing season), eddy covariance measurements of net carbon exchange and evapotranspiration along with energy balance fluxes were conducted for a well-watered, fertilized lawn (rye-bluegrass-mix) in metropolitan Denver and for a nearby tallgrass prairie (big bluestem, switchgrass, cheatgrass, blue grama). Due to the semi-arid climate conditions of the Denver region, differences in management (i.e., irrigation and fertilization) are expected to have a discernible impact on ecosystem productivity and thus on carbon sequestration rates, evapotranspiration, and the sensible and latent heat partitioning of the energy balance. By mid-July, preliminary data indicated that cumulative evapotranspiration was approximately 270 mm and 170 mm for urban and native grasslands, respectively, although cumulative carbon sequestration at that time was similar for both (approximately 40 mg/m2). However, the pattern of carbon exchange differed between the grasslands. Both sites showed daily net uptake of carbon starting in late May, but the urban lawn displayed greater diurnal variability as well as greater uptake rates in general, especially following fertilization in mid-June. In contrast, the trend of carbon uptake at the prairie site was occasionally reversed following strong convective precipitation events, resulting in a temporary net release of carbon. The continuing acquisition of data and investigation of these relations will help us assess the potential impact of urban growth on regional carbon sequestration.

  14. Gene promoter methylation in colorectal cancer and healthy adjacent mucosa specimens: correlation with physiological and pathological characteristics, and with biomarkers of one-carbon metabolism.

    PubMed

    Coppedè, Fabio; Migheli, Francesca; Lopomo, Angela; Failli, Alessandra; Legitimo, Annalisa; Consolini, Rita; Fontanini, Gabriella; Sensi, Elisa; Servadio, Adele; Seccia, Massimo; Zocco, Giuseppe; Chiarugi, Massimo; Spisni, Roberto; Migliore, Lucia

    2014-04-01

    We evaluated the promoter methylation levels of the APC, MGMT, hMLH1, RASSF1A and CDKN2A genes in 107 colorectal cancer (CRC) samples and 80 healthy adjacent tissues. We searched for correlation with both physical and pathological features, polymorphisms of folate metabolism pathway genes (MTHFR, MTRR, MTR, RFC1, TYMS, and DNMT3B), and data on circulating folate, vitamin B12 and homocysteine, which were available in a subgroup of the CRC patients. An increased number of methylated samples were found in CRC respect to adjacent healthy tissues, with the exception of APC, which was also frequently methylated in healthy colonic mucosa. Statistically significant associations were found between RASSF1A promoter methylation and tumor stage, and between hMLH1 promoter methylation and tumor location. Increasing age positively correlated with both hMLH1 and MGMT methylation levels in CRC tissues, and with APC methylation levels in the adjacent healthy mucosa. Concerning gender, females showed higher hMLH1 promoter methylation levels with respect to males. In CRC samples, the MTR 2756AG genotype correlated with higher methylation levels of RASSF1A, and the TYMS 1494 6bp ins/del polymorphism correlated with the methylation levels of both APC and hMLH1. In adjacent healthy tissues, MTR 2756AG and TYMS 1494 6bp del/del genotypes correlated with APC and MGMT promoter methylation, respectively. Low folate levels were associated with hMLH1 hypermethylation. Present results support the hypothesis that DNA methylation in CRC depends from both physiological and environmental factors, with one-carbon metabolism largely involved in this process.

  15. Synthetic Strategies toward Natural Products Containing Contiguous Stereogenic Quaternary Carbon Atoms.

    PubMed

    Büschleb, Martin; Dorich, Stéphane; Hanessian, Stephen; Tao, Daniel; Schenthal, Kyle B; Overman, Larry E

    2016-03-18

    Strategies for the total synthesis of complex natural products that contain two or more contiguous stereogenic quaternary carbon atoms in their intricate structures are reviewed with 12 representative examples. Emphasis has been put on methods to create quaternary carbon stereocenters, including syntheses of the same natural product by different groups, thereby showcasing the diversity of thought and individual creativity. A compendium of selected natural products containing two or more contiguous stereogenic quaternary carbon atoms and key reactions in their total or partial syntheses is provided in the Supporting Information.

  16. A nine-atom rhodium–aluminum oxide cluster oxidizes five carbon monoxide molecules

    PubMed Central

    Li, Xiao-Na; Zhang, Hua-Min; Yuan, Zhen; He, Sheng-Gui

    2016-01-01

    Noble metals can promote the direct participation of lattice oxygen of very stable oxide materials such as aluminum oxide, to oxidize reactant molecules, while the fundamental mechanism of noble metal catalysis is elusive. Here we report that a single atom of rhodium, a powerful noble metal catalyst, can promote the transfer of five oxygen atoms to oxidize carbon monoxide from a nine-atom rhodium–aluminum oxide cluster. This is a sharp improvement in the field of cluster science where the transfer of at most two oxygen atoms from a doped cluster is more commonly observed. Rhodium functions not only as the preferred trapping site to anchor and oxidize carbon monoxide by the oxygen atoms in direct connection with rhodium but also the primarily oxidative centre to accumulate the large amounts of electrons and the polarity of rhodium is ultimately transformed from positive to negative. PMID:27094921

  17. Study on nitrogen doped carbon atom chains with negative differential resistance effect

    NASA Astrophysics Data System (ADS)

    Shen, Ji-Mei; Liu, Jing; Min, Yi; Zhou, Li-Ping

    2016-05-01

    Recent calculations (Mahmoud and Lugli, 2013, [21]) of gold leads sandwiching carbon chains which are separated by diphenyl-dimethyl demonstrated that the negative differential resistance (NDR) effect appears only for ;odd; numbers of carbon atoms. In this paper, according to a first-principles study based on non-equilibrium Green's function combining density functional theory, we find that the NDR effect appears both for ;odd; and for ;even; numbers of carbon atoms when the chains are doped by nitrogen atom. Our calculations remove the restriction of ;odd/even; chains for the NDR effect, which may promise the potential applications of carbon chains in the nano-scale or molecular devices in the future.

  18. Atomic Layer Deposition on Carbon Nanotubes and their Assemblies

    NASA Astrophysics Data System (ADS)

    Stano, Kelly Lynn

    Global issues related to energy and the environment have motivated development of advanced material solutions outside of traditional metals ceramics, and polymers. Taking inspiration from composites, where the combination of two or more materials often yields superior properties, the field of organic-inorganic hybrids has recently emerged. Carbon nanotube (CNT)-inorganic hybrids have drawn widespread and increasing interest in recent years due to their multifunctionality and potential impact across several technologically important application areas. Before the impacts of CNT-inorganic hybrids can be realized however, processing techniques must be developed for their scalable production. Optimization in chemical vapor deposition (CVD) methods for synthesis of CNTs and vertically aligned CNT arrays has created production routes both high throughput and economically feasible. Additionally, control of CVD parameters has allowed for growth of CNT arrays that are able to be drawn into aligned sheets and further processed to form a variety of aligned 1, 2, and 3-dimensional bulk assemblies including ribbons, yarns, and foams. To date, there have only been a few studies on utilizing these bulk assemblies for the production of CNT-inorganic hybrids. Wet chemical methods traditionally used for fabricating CNT-inorganic hybrids are largely incompatible with CNT assemblies, since wetting and drying the delicate structures with solvents can destroy their structure. It is therefore necessary to investigate alternative processing strategies in order to advance the field of CNT-inorganic hybrids. In this dissertation, atomic layer deposition (ALD) is evaluated as a synthetic route for the production of large-scale CNT-metal oxide hybrids as well as pure metal oxide architectures utilizing CNT arrays, ribbons, and ultralow density foams as deposition templates. Nucleation and growth behavior of alumina was evaluated as a function of CNT surface chemistry. While highly graphitic

  19. Migration Mechanism for Atomic Hydrogen in Porous Carbon Materials

    SciTech Connect

    Narayanan, B.; Zhao, Y. F.; Ciobanu, C. V.

    2012-05-14

    To explain the fast kinetics of H in porous carbon, we propose that the migration relies on H hopping from a carbon nanotube (CNT) to another. Using density functional theory, we have found that the barrier for H hopping becomes smaller than that for diffusion along a tube for certain CNT separations, decreasting to less than 0.5 eV for separations of -3.1 {angstrom}. Such significant reduction occurs irrespective of radius, chirality, registry, and orientation of the two CNTs: the diffusion is thus facilitated by the porous nature of the material itself. The mechanism proposed is applicable for any porous carbon-based nanomaterials.

  20. The influence of climate cycles on the water regime and carbonate profile in chernozems of Central European Russia and adjacent territories

    NASA Astrophysics Data System (ADS)

    Bazykina, G. S.; Ovechkin, S. V.

    2016-04-01

    The influence of long-term "dry" and "wet" climatic cycles on the water regime, hydrological parameters, and carbonate profiles of chernozems in Central European Russia and adjacent territories was studied. The hydrological and carbonate profiles were found to change during the wet cycle. However, the upper part of the hydrological profile is basically unchanging, whereas in its lower part, the number of hydrological horizons and contrast in their moistening decrease in the forest-steppe chernozems and increase in the steppe chernozems. The frequency of through wetting of chernozems increases during the wet cycles. The vertical lithological heterogeneity of the parent material affects the soil moisture status. In the wet climatic cycle, the moisture content above the lithological contact increases resulting in the development of the features of soil hydromorphism. In the carbonate profile, the character of pedofeatures is changing: some carbonate neoformations disappear, while the other ones develop. Possible variations of the periodically percolative water regime were revealed in chernozems. The classification of water regime proposed by A.A. Rode may be updated based on the data obtained during the dry climatic cycle. Rode's hypothesis about cyclic variations in the soil water regime is confirmed.

  1. Diamond like carbon coatings: Categorization by atomic number density

    NASA Technical Reports Server (NTRS)

    Angus, John C.

    1986-01-01

    Dense diamond-like hydrocarbon films grown at the NASA Lewis Research Center by radio frequency self bias discharge and by direct ion beam deposition were studied. A new method for categorizing hydrocarbons based on their atomic number density and elemental composition was developed and applied to the diamond-like hydrocarbon films. It was shown that the diamond-like hydrocarbon films are an entirely new class of hydrocarbons with atomic number densities lying between those of single crystal diamond and adamantanes. In addition, a major review article on these new materials was completed in cooperation with NASA Lewis Research Center personnel.

  2. Insights into hydrogen atom adsorption on and the electrochemical properties of nitrogen-substituted carbon materials.

    PubMed

    Zhu, Z H; Hatori, H; Wang, S B; Lu, G Q

    2005-09-08

    The nitrogen substitution in carbon materials is investigated theoretically using the density functional theory method. Our calculations show that nitrogen substitution decreases the hydrogen adsorption energy if hydrogen atoms are adsorbed on both nitrogen atoms and the neighboring carbon atoms. On the contrary, the hydrogen adsorption energy can be increased if hydrogen atoms are adsorbed only on the neighboring carbon atoms. The reason can be explained by the electronic structures analysis of N-substituted graphene sheets. Nitrogen substitution reduces the pi electron conjugation and increases the HOMO energy of a graphene sheet, and the nitrogen atom is not stable due to its 3-valent character. This raises an interesting research topic on the optimization of the N-substitution degree, and is important to many applications such as hydrogen storage and the tokamaks device. The electronic structure studies also explain well why nitrogen substitution increases the capacitance but decreases the electron conductivity of carbon electrodes as was experimentally observed in our experiments on the supercapacitor.

  3. Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes

    SciTech Connect

    Bai, Liu Zhenyu, Zhao; Lirui, Liu

    2014-08-28

    Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600 K. After it cooled to 100 K, the arrangement of nickel atoms in outermost circle was regular and dense, but there were many defects far from the wall of CNTs. According to the calculation of bond orientation order parameters Q{sub 6} and its visualization, the structure of nickel is Face-centered cube (f.c.c). (1,1,1){sub Ni} was close on the inner surface of carbon nanotubes. Radial direction of CNTs was [1,1,1] crystal orientation. Axial direction of CNTs, namely, filling direction, was [1{sup ¯}, 1{sup ¯},2] crystal orientation.

  4. Growth and Destruction of PAH Molecules in Reactions with Carbon Atoms

    NASA Astrophysics Data System (ADS)

    Krasnokutski, Serge A.; Huisken, Friedrich; Jäger, Cornelia; Henning, Thomas

    2017-02-01

    A very high abundance of atomic carbon in the interstellar medium (ISM), and the high reactivity of these species toward different hydrocarbon molecules including benzene, raise questions regarding the stability of polycyclic aromatic hydrocarbon (PAH) molecules in space. To test the efficiency of destruction of PAH molecules via reactions with atomic carbon, we performed a set of laboratory and computational studies of the reactions of naphthalene, anthracene, and coronene molecules with carbon atoms in the ground state. The reactions were investigated in liquid helium droplets at T = 0.37 K and by quantum chemical computations. Our studies suggest that all small and all large catacondensed PAHs react barrierlessly with atomic carbon, and therefore should be efficiently destroyed by such reactions in a broad temperature range. At the same time, large compact pericondensed PAHs should be more inert toward such a reaction. In addition, taking into account their higher photostability, much higher abundances of pericondensed PAHs should be expected in various astrophysical environments. The barrierless reactions between carbon atoms and small PAHs also suggest that, in the ISM, these reactions could lead to the bottom-up formation of PAH molecules.

  5. Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Bai, Liu; Lirui, Liu; Zhenyu, Zhao

    2014-08-01

    Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600 K. After it cooled to 100 K, the arrangement of nickel atoms in outermost circle was regular and dense, but there were many defects far from the wall of CNTs. According to the calculation of bond orientation order parameters Q6 and its visualization, the structure of nickel is Face-centered cube (f.c.c). (1,1,1)Ni was close on the inner surface of carbon nanotubes. Radial direction of CNTs was [1,1,1] crystal orientation. Axial direction of CNTs, namely, filling direction, was [1¯, 1¯,2] crystal orientation.

  6. Strain-induced metal–semiconductor transition observed in atomic carbon chains

    PubMed Central

    La Torre, A.; Botello-Mendez, A.; Baaziz, W.; Charlier, J. -C.; Banhart, F.

    2015-01-01

    Carbyne, the sp1-hybridized phase of carbon, is still a missing link in the family of carbon allotropes. While the bulk phases of carbyne remain elusive, the elementary constituents, that is, linear chains of carbon atoms, have already been observed using the electron microscope. Isolated atomic chains are highly interesting one-dimensional conductors that have stimulated considerable theoretical work. Experimental information, however, is still very limited. Here we show electrical measurements and first-principles transport calculations on monoatomic carbon chains. When the 1D system is under strain, the chains are semiconducting corresponding to the polyyne structure with alternating bond lengths. Conversely, when the chain is unstrained, the ohmic behaviour of metallic cumulene with uniform bond lengths is observed. This confirms the recent prediction of a metal–insulator transition that is induced by strain. The key role of the contacting leads explains the rectifying behaviour measured in monoatomic carbon chains in a nonsymmetric contact configuration. PMID:25818506

  7. Strain-induced metal-semiconductor transition observed in atomic carbon chains

    NASA Astrophysics Data System (ADS)

    La Torre, A.; Botello-Mendez, A.; Baaziz, W.; Charlier, J.-C.; Banhart, F.

    2015-03-01

    Carbyne, the sp1-hybridized phase of carbon, is still a missing link in the family of carbon allotropes. While the bulk phases of carbyne remain elusive, the elementary constituents, that is, linear chains of carbon atoms, have already been observed using the electron microscope. Isolated atomic chains are highly interesting one-dimensional conductors that have stimulated considerable theoretical work. Experimental information, however, is still very limited. Here we show electrical measurements and first-principles transport calculations on monoatomic carbon chains. When the 1D system is under strain, the chains are semiconducting corresponding to the polyyne structure with alternating bond lengths. Conversely, when the chain is unstrained, the ohmic behaviour of metallic cumulene with uniform bond lengths is observed. This confirms the recent prediction of a metal-insulator transition that is induced by strain. The key role of the contacting leads explains the rectifying behaviour measured in monoatomic carbon chains in a nonsymmetric contact configuration.

  8. Carbon concentration measurements by atom probe tomography in the ferritic phase of high-silicon steels

    DOE PAGES

    Rementeria, Rosalia; Poplawsky, Jonathan D.; Aranda, Maria M.; ...

    2016-12-19

    Current studies using atom probe tomography (APT) show that bainitic ferrite formed at low temperature contains more carbon than what is consistent with the paraequilibrium phase diagram. However, nanocrystalline bainitic ferrite exhibits a non-homogeneous distribution of carbon atoms in arrangements with specific compositions, i.e. Cottrell atmospheres, carbon clusters, and carbides, in most cases with a size of a few nanometers. The ferrite volume within a single platelet that is free of these carbon-enriched regions is extremely small. Proximity histograms can be compromised on the ferrite side, and a great deal of care should be taken to estimate the carbon contentmore » in regions of bainitic ferrite free from carbon agglomeration. For this purpose, APT measurements were first validated for the ferritic phase in a pearlitic sample and further performed for the bainitic ferrite matrix in high-silicon steels isothermally transformed between 200 °C and 350 °C. Additionally, results were compared with the carbon concentration values derived from X-ray diffraction (XRD) analyses considering a tetragonal lattice and previous APT studies. In conclusion, the present results reveal a strong disagreement between the carbon content values in the bainitic ferrite matrix as obtained by APT and those derived from XRD measurements. Those differences have been attributed to the development of carbon-clustered regions with an increased tetragonality in a carbon-depleted matrix.« less

  9. Carbon concentration measurements by atom probe tomography in the ferritic phase of high-silicon steels

    SciTech Connect

    Rementeria, Rosalia; Poplawsky, Jonathan D.; Aranda, Maria M.; Guo, Wei; Jimenez, Jose A.; Garcia-Mateo, Carlos; Caballero, Francisca G.

    2016-12-19

    Current studies using atom probe tomography (APT) show that bainitic ferrite formed at low temperature contains more carbon than what is consistent with the paraequilibrium phase diagram. However, nanocrystalline bainitic ferrite exhibits a non-homogeneous distribution of carbon atoms in arrangements with specific compositions, i.e. Cottrell atmospheres, carbon clusters, and carbides, in most cases with a size of a few nanometers. The ferrite volume within a single platelet that is free of these carbon-enriched regions is extremely small. Proximity histograms can be compromised on the ferrite side, and a great deal of care should be taken to estimate the carbon content in regions of bainitic ferrite free from carbon agglomeration. For this purpose, APT measurements were first validated for the ferritic phase in a pearlitic sample and further performed for the bainitic ferrite matrix in high-silicon steels isothermally transformed between 200 °C and 350 °C. Additionally, results were compared with the carbon concentration values derived from X-ray diffraction (XRD) analyses considering a tetragonal lattice and previous APT studies. In conclusion, the present results reveal a strong disagreement between the carbon content values in the bainitic ferrite matrix as obtained by APT and those derived from XRD measurements. Those differences have been attributed to the development of carbon-clustered regions with an increased tetragonality in a carbon-depleted matrix.

  10. Atomic migration of carbon in hard turned layers of carburized bearing steel

    DOE PAGES

    Bedekar, Vikram; Poplawsky, Jonathan D.; Guo, Wei; ...

    2016-01-01

    In grain finement and non-equilibrium there is carbon segregation within grain boundaries alters the mechanical performance of hard turning layers in carburized bearing steel. Moreover, an atom probe tomography (APT) study on the nanostructured hard turning layers reveals carbon migration to grain boundaries as a result of carbide decomposition during severe plastic deformation. In addition, samples exposed to different cutting speeds show that the carbon migration rate increases with the cutting speed. For these two effects lead to an ultrafine carbon network structure resulting in increased hardness and thermal stability in the severely deformed surface layer.

  11. Surface modification of carbon post arrays by atomic layer deposition of ZnO film.

    PubMed

    Lee, Hyun Ae; Byun, Young-Chul; Singh, Umesh; Cho, Hyoung J; Kim, Hyoungsub

    2011-08-01

    The applicability of atomic layer deposition (ALD) process to the carbon microelectromechanical system technology was studied for a surface modification method of the carbon post electrodes. A conformal coating of the ALD-ZnO film was successfully demonstrated on the carbon post arrays which were fabricated by the traditional photolithography and subsequent two-step pyrolysis. A significant Zn diffusion into the underlying carbon posts was observed during the ALD process. The addition of a sputter-deposited ZnO interfacial layer efficiently blocked the Zn diffusion without altering the microstructure and surface morphology of the ALD-ZnO film.

  12. Racing carbon atoms. Atomic motion reaction coordinates and structural effects on Newtonian kinetic isotope effects.

    PubMed

    Andujar-De Sanctis, Ivonne L; Singleton, Daniel A

    2012-10-19

    Intramolecular (13)C kinetic isotope effects were determined for the dimerization of methacrolein. Trajectory studies accurately predict the isotope effects and support an origin in Newton's second law of motion, with no involvement of zero-point energy or transition state recrossing. Atomic motion reaction coordinate diagrams are introduced as a way to qualitatively understand the selectivity.

  13. Integrating Carbon Nanotubes For Atomic Force Microscopy Imaging Applications

    NASA Technical Reports Server (NTRS)

    Ye, Qi; Cassell, Alan M.; Liu, Hongbing; Han, Jie; Meyyappan, Meyya

    2004-01-01

    Carbon nanotube (CNT) related nanostructures possess remarkable electrical, mechanical, and thermal properties. To produce these nanostructures for real world applications, a large-scale controlled growth of carbon nanotubes is crucial for the integration and fabrication of nanodevices and nanosensors. We have taken the approach of integrating nanopatterning and nanomaterials synthesis with traditional silicon micro fabrication techniques. This integration requires a catalyst or nanomaterial protection scheme. In this paper, we report our recent work on fabricating wafer-scale carbon nanotube AFM cantilever probe tips. We will address the design and fabrication considerations in detail, and present the preliminary scanning probe test results. This work may serve as an example of rational design, fabrication, and integration of nanomaterials for advanced nanodevice and nanosensor applications.

  14. Synthesis of novel amorphous calcium carbonate by sono atomization for reactive mixing.

    PubMed

    Kojima, Yoshiyuki; Kanai, Makoto; Nishimiya, Nobuyuki

    2012-03-01

    Droplets of several micrometers in size can be formed in aqueous solution by atomization under ultrasonic irradiation at 2 MHz. This phenomenon, known as atomization, is capable of forming fine droplets for use as a reaction field. This synthetic method is called SARM (sono atomization for reactive mixing). This paper reports on the synthesis of a novel amorphous calcium carbonate formed by SARM. The amorphous calcium carbonate, obtained at a solution concentration of 0.8 mol/dm(3), had a specific surface area of 65 m(2)/g and a composition of CaCO(3)•0.5H(2)O as determined using thermogravimetric/differential thermal analysis (TG-DTA). Because the ACC had a lower hydrate composition than conventional amorphous calcium carbonate (ACC), the ACC synthesized in this paper was very stable at room temperature.

  15. High performance current and spin diode of atomic carbon chain between transversely symmetric ribbon electrodes

    PubMed Central

    Dong, Yao-Jun; Wang, Xue-Feng; Yang, Shuo-Wang; Wu, Xue-Mei

    2014-01-01

    We demonstrate that giant current and high spin rectification ratios can be achieved in atomic carbon chain devices connected between two symmetric ferromagnetic zigzag-graphene-nanoribbon electrodes. The spin dependent transport simulation is carried out by density functional theory combined with the non-equilibrium Green's function method. It is found that the transverse symmetries of the electronic wave functions in the nanoribbons and the carbon chain are critical to the spin transport modes. In the parallel magnetization configuration of two electrodes, pure spin current is observed in both linear and nonlinear regions. However, in the antiparallel configuration, the spin-up (down) current is prohibited under the positive (negative) voltage bias, which results in a spin rectification ratio of order 104. When edge carbon atoms are substituted with boron atoms to suppress the edge magnetization in one of the electrodes, we obtain a diode with current rectification ratio over 106. PMID:25142376

  16. Changes in Terrestrial Organic Carbon Delivery to the Colville River Delta and Adjacent Simpson's Lagoon Over the Late Holocene

    NASA Astrophysics Data System (ADS)

    Schreiner, K. M.; Bianchi, T. S.; Allison, M. A.; Miller, A. J.; Marcantonio, F.

    2012-04-01

    The Colville River in Alaska is the largest river in North America that drains only continuously permafrosted tundra, and as such provides a unique signal of historical changes in one of the world's most vulnerable areas to climate changes. Additionally, the Colville flows into Simpson's Lagoon, a shallow area of the Alaskan Beaufort coast protected by a barrier island chain, lessening the impacts of Arctic storms and ice grounding on sediment mixing. Cores collected from the Colville river delta in August of 2010 were found to be composed of muddy, organic-rich, well-laminated sediments. The 2.5 to 3 meter length of each core spans about one to two thousand years of Holocene history, including the entire Anthropocene and much of the late Holocene. Three cores were sampled for this data set, arranged latitudinally from the mouth of the Colville River east into Simpson's Lagoon. Samples were taken every 2 cm for the entire length of all cores. Bulk analyses including percent organic carbon, percent nitrogen, and stable carbon isotopic analysis were performed, and compound specific analyses including lignin-phenol and algal pigment analyses were performed. These analyses showed significant changes in carbon storage over the past one to two thousand years. There were also significant spatial differences in organic carbon inputs across the ~20km distance between the Colville mouth and the easternmost core. Lignin-phenol concentrations in surface sediments nearest to the river mouth correlated positively with reconstructed Alaskan North Slope temperatures, suggesting more terrestrial organic matter was delivered during higher temperature regimes. Molar C:N ratios and plant pigments correlated negatively and positively, respectively, with reconstructed Alaskan North Slope moisture regime, indicating greater algal inputs during wetter time periods. These data may in part be consistent with observed woody shrub encroachment and increasing expanse of permafrost lakes on the

  17. Effects of Bromus tectorum invasion on microbial carbon and nitrogen cycling in two adjacent undisturbed arid grassland communities

    USGS Publications Warehouse

    Schaeffer, Sean M.; Ziegler, Susan E.; Belnap, Jayne; Evans, R.D.

    2012-01-01

    Soil nitrogen (N) is an important component in maintaining ecosystem stability, and the introduction of non-native plants can alter N cycling by changing litter quality and quantity, nutrient uptake patterns, and soil food webs. Our goal was to determine the effects of Bromus tectorum (C3) invasion on soil microbial N cycling in adjacent non-invaded and invaded C3 and C4 native arid grasslands. We monitored resin-extractable N, plant and soil δ13C and δ15N, gross rates of inorganic N mineralization and consumption, and the quantity and isotopic composition of microbial phospholipid biomarkers. In invaded C3 communities, labile soil organic N and gross and net rates of soil N transformations increased, indicating an increase in overall microbial N cycling. In invaded C4 communities labile soil N stayed constant, but gross N flux rates increased. The δ13C of phospholipid biomarkers in invaded C4 communities showed that some portion of the soil bacterial population preferentially decomposed invader C3-derived litter over that from the native C4 species. Invasion in C4 grasslands also significantly decreased the proportion of fungal to bacterial phospholipid biomarkers. Different processes are occurring in response to B. tectorum invasion in each of these two native grasslands that: 1) alter the size of soil N pools, and/or 2) the activity of the microbial community. Both processes provide mechanisms for altering long-term N dynamics in these ecosystems and highlight how multiple mechanisms can lead to similar effects on ecosystem function, which may be important for the construction of future biogeochemical process models.

  18. Catalytic conversion of alcohols having at least three carbon atoms to hydrocarbon blendstock

    DOEpatents

    Narula, Chaitanya K.; Davison, Brian H.

    2015-11-13

    A method for producing a hydrocarbon blendstock, the method comprising contacting at least one saturated acyclic alcohol having at least three and up to ten carbon atoms with a metal-loaded zeolite catalyst at a temperature of at least 100°C and up to 550°C, wherein the metal is a positively-charged metal ion, and the metal-loaded zeolite catalyst is catalytically active for converting the alcohol to the hydrocarbon blendstock, wherein the method directly produces a hydrocarbon blendstock having less than 1 vol % ethylene and at least 35 vol % of hydrocarbon compounds containing at least eight carbon atoms.

  19. The influence of the atomic structure of basal planes on interplanar distance in pyrolytic carbon materials

    NASA Astrophysics Data System (ADS)

    Borgardt, N. I.; Prihodko, A. S.; Seibt, M.

    2016-12-01

    The atomic structure of carbon materials is studied using the example of pyrocarbon and boronrich pyrocarbon by means of the method of reconstruction of the wave function in transmission electron microscopy. It is shown that the digital processing of the phase distributions of these functions allows us to find the average distance between the basal planes. Using the method of molecular dynamics for the formation of the test structures and obtaining for them the calculated phase distributions, the effect of depletion of the basal planes of the carbon atoms on the interplanar distance in the pyrocarbon materials is quantified.

  20. Coke formation and carbon atom economy of methanol-to-olefins reaction.

    PubMed

    Wei, Yingxu; Yuan, Cuiyu; Li, Jinzhe; Xu, Shutao; Zhou, You; Chen, Jingrun; Wang, Quanyi; Xu, Lei; Qi, Yue; Zhang, Qing; Liu, Zhongmin

    2012-05-01

    The methanol-to-olefins (MTO) process is becoming the most important non-petrochemical route for the production of light olefins from coal or natural gas. Maximizing the generation of the target products, ethene and propene, and minimizing the production of byproducts and coke, are major considerations in the efficient utilization of the carbon resource of methanol. In the present work, the heterogeneous catalytic conversion of methanol was evaluated by performing simultaneous measurements of the volatile products generated in the gas phase and the confined coke deposition in the catalyst phase. Real-time and complete reaction profiles were plotted to allow the comparison of carbon atom economy of methanol conversion over the catalyst SAPO-34 at varied reaction temperatures. The difference in carbon atom economy was closely related with the coke formation in the SAPO-34 catalyst. The confined coke compounds were determined. A new type of confined organics was found, and these accounted for the quick deactivation and low carbon atom economy under low-reaction-temperature conditions. Based on the carbon atom economy evaluation and coke species determination, optimized operating conditions for the MTO process are suggested; these conditions guarantee high conversion efficiency of methanol.

  1. Atomically isolated nickel species anchored on graphitized carbon for efficient hydrogen evolution electrocatalysis

    NASA Astrophysics Data System (ADS)

    Fan, Lili; Liu, Peng Fei; Yan, Xuecheng; Gu, Lin; Yang, Zhen Zhong; Yang, Hua Gui; Qiu, Shilun; Yao, Xiangdong

    2016-02-01

    Hydrogen production through electrochemical process is at the heart of key renewable energy technologies including water splitting and hydrogen fuel cells. Despite tremendous efforts, exploring cheap, efficient and durable electrocatalysts for hydrogen evolution still remains as a great challenge. Here we synthesize a nickel-carbon-based catalyst, from carbonization of metal-organic frameworks, to replace currently best-known platinum-based materials for electrocatalytic hydrogen evolution. This nickel-carbon-based catalyst can be activated to obtain isolated nickel atoms on the graphitic carbon support when applying electrochemical potential, exhibiting highly efficient hydrogen evolution performance with high exchange current density of 1.2 mA cm-2 and impressive durability. This work may enable new opportunities for designing and tuning properties of electrocatalysts at atomic scale for large-scale water electrolysis.

  2. Atomically isolated nickel species anchored on graphitized carbon for efficient hydrogen evolution electrocatalysis

    PubMed Central

    Fan, Lili; Liu, Peng Fei; Yan, Xuecheng; Gu, Lin; Yang, Zhen Zhong; Yang, Hua Gui; Qiu, Shilun; Yao, Xiangdong

    2016-01-01

    Hydrogen production through electrochemical process is at the heart of key renewable energy technologies including water splitting and hydrogen fuel cells. Despite tremendous efforts, exploring cheap, efficient and durable electrocatalysts for hydrogen evolution still remains as a great challenge. Here we synthesize a nickel–carbon-based catalyst, from carbonization of metal-organic frameworks, to replace currently best-known platinum-based materials for electrocatalytic hydrogen evolution. This nickel-carbon-based catalyst can be activated to obtain isolated nickel atoms on the graphitic carbon support when applying electrochemical potential, exhibiting highly efficient hydrogen evolution performance with high exchange current density of 1.2 mA cm−2 and impressive durability. This work may enable new opportunities for designing and tuning properties of electrocatalysts at atomic scale for large-scale water electrolysis. PMID:26861684

  3. Single Pd atoms in activated carbon fibers and their contribution to hydrogen storage

    SciTech Connect

    Contescu, Cristian I; van Benthem, Klaus; Li, Sa; Bonifacio, Cecile S; Pennycook, Stephen J; Jena, Puru; Gallego, Nidia C

    2011-01-01

    Palladium-modified activated carbon fibers (Pd-ACF) were synthesized by meltspinning, carbonization and activation of an isotropic pitch carbon precursor premixed with an organometallic Pd compound. The hydrogen uptake at 25 oC and 20 bar on Pd- ACF exceeded the expected capacity based solely on Pd hydride formation and hydrogen physisorption on the microporous carbon support. Aberration-corrected scanning transmission electron microscopy (STEM) with sub- ngstrom spatial resolution provided unambiguous identification of isolated Pd atoms occurring in the carbon matrix that coexist with larger Pd particles. First principles calculations revealed that each single Pd atom can form Kubas-type complexes by binding up to three H2 molecules in the pressure range of adsorption measurements. Based on Pd atom concentration determined from STEM images, the contribution of various mechanisms to the excess hydrogen uptake measured experimentally was evaluated. With consideration of Kubas binding as a viable mechanism (along with hydride formation and physisorption to carbon support) the role of hydrogen spillover in this system may be smaller than previously thought.

  4. Evaluation of a carbon-rod atomizer for routine determination of trace metals by atomic-absorption spectroscopy applications to analysis of lubricating oil and crude oil.

    PubMed

    Hall, G; Bratzel, M P; Chakrabarti, C L

    1973-08-01

    A carbon-rod atomizer (CRA) fitted with a 'mini-Massmann' carbon rod was evaluated for routine analysis of petroleum and petroleum products for trace metal content by atomic-absorption spectroscopy. Aspects investigated included sensitivity, detection limit, effect of solvent type, and interferences. The results of analysis of oil samples with this technique were compared with those obtained by other techniques. Metals studied were silver, copper, iron, nickel, and lead. Sensitivity and detection limit values obtained with the CRA were similar to those obtained with the carbon-filament atomizer. Strong 'solvent effects' were observed as well as interference by cations. On the basis of this study, design changes for the CRA are suggested, with the object of minimizing 'solvent effects' and interferences, increasing the atomization efficiency, and increasing the residence time of the atomic vapour in the optical path of the instrumental system.

  5. Atomic scale observation of oxygen delivery during silver-oxygen nanoparticle catalysed oxidation of carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Yue, Yonghai; Yuchi, Datong; Guan, Pengfei; Xu, Jia; Guo, Lin; Liu, Jingyue

    2016-07-01

    To probe the nature of metal-catalysed processes and to design better metal-based catalysts, atomic scale understanding of catalytic processes is highly desirable. Here we use aberration-corrected environmental transmission electron microscopy to investigate the atomic scale processes of silver-based nanoparticles, which catalyse the oxidation of multi-wall carbon nanotubes. A direct semi-quantitative estimate of the oxidized carbon atoms by silver-based nanoparticles is achieved. A mechanism similar to the Mars-van Krevelen process is invoked to explain the catalytic oxidation process. Theoretical calculations, together with the experimental data, suggest that the oxygen molecules dissociate on the surface of silver nanoparticles and diffuse through the silver nanoparticles to reach the silver/carbon interfaces and subsequently oxidize the carbon. The lattice distortion caused by oxygen concentration gradient within the silver nanoparticles provides the direct evidence for oxygen diffusion. Such direct observation of atomic scale dynamics provides an important general methodology for investigations of catalytic processes.

  6. The Reception of J. H. van't Hoff's Theory of the Asymmetric Carbon Atom

    ERIC Educational Resources Information Center

    Snelders, H. A. M.

    1974-01-01

    Discusses Jacobus Henricus van't Hoff's revolutionary theory of the asymmetric carbon atom and its early reception among his contemporaries in the Netherlands. Indicates that the extension of the new idea to practical problems gives the impetus to the development of stereochemistry. (CC)

  7. Atomic scale observation of oxygen delivery during silver–oxygen nanoparticle catalysed oxidation of carbon nanotubes

    PubMed Central

    Yue, Yonghai; Yuchi, Datong; Guan, Pengfei; Xu, Jia; Guo, Lin; Liu, Jingyue

    2016-01-01

    To probe the nature of metal-catalysed processes and to design better metal-based catalysts, atomic scale understanding of catalytic processes is highly desirable. Here we use aberration-corrected environmental transmission electron microscopy to investigate the atomic scale processes of silver-based nanoparticles, which catalyse the oxidation of multi-wall carbon nanotubes. A direct semi-quantitative estimate of the oxidized carbon atoms by silver-based nanoparticles is achieved. A mechanism similar to the Mars–van Krevelen process is invoked to explain the catalytic oxidation process. Theoretical calculations, together with the experimental data, suggest that the oxygen molecules dissociate on the surface of silver nanoparticles and diffuse through the silver nanoparticles to reach the silver/carbon interfaces and subsequently oxidize the carbon. The lattice distortion caused by oxygen concentration gradient within the silver nanoparticles provides the direct evidence for oxygen diffusion. Such direct observation of atomic scale dynamics provides an important general methodology for investigations of catalytic processes. PMID:27406595

  8. Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

    PubMed

    Kroes, Jaap M H; Pietrucci, Fabio; van Duin, Adri C T; Andreoni, Wanda

    2015-07-14

    Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon systems. The results refer to single and double vacancies and, in particular, to the induced structural changes, the formation energies, and the energy barriers relative to elementary processes such as reconstruction, migration, and coalescence. Characterization of these processes is remarkably different in the different approaches. These findings are meant to contribute to the construction of DFT-based classical schemes for carbon nanostructures.

  9. Spatial Distributions of Metal Atoms During Carbon SWNTs Formation: Measurements and Modelling

    NASA Technical Reports Server (NTRS)

    Cau, M.; Dorval, N.; Attal-Tretout, B.; Cochon, J. L.; Loiseau, A.; Farhat, S.; Hinkov, I.; Scott, C. D.

    2004-01-01

    Experiments and modelling have been undertaken to clarify the role of metal catalysts during single-wall carbon nanotube formation. For instance, we wonder whether the metal catalyst is active as an atom, a cluster, a liquid or solid nanoparticle [1]. A reactor has been developed for synthesis by continuous CO2-laser vaporisation of a carbon-nickel-cobalt target in laminar helium flow. The laser induced fluorescence technique [2] is applied for local probing of gaseous Ni, Co and CZ species throughout the hot carbon flow of the target heated up to 3500 K. A rapid depletion of C2 in contrast to the spatial extent of metal atoms is observed in the plume (Fig. 1). This asserts that C2 condenses earlier than Ni and Co atoms.[3, 4]. The depletion is even faster when catalysts are present. It may indicate that an interaction between metal atoms and carbon dimers takes place in the gas as soon as they are expelled from the target surface. Two methods of modelling are used: a spatially I-D calculation developed originally for the arc process [5], and a zero-D time dependent calculation, solving the chemical kinetics along the streamlines [6]. The latter includes Ni cluster formation. The peak of C2 density is calculated close to the target surface where the temperature is the highest. In the hot region, C; is dominant. As the carbon products move away from the target and mix with the ambient helium, they recombine into larger clusters, as demonstrated by the peak of C5 density around 1 mm. The profile of Ni-atom density compares fairly well with the measured one (Fig. 2). The early increase is due to the drop of temperature, and the final decrease beyond 6 mm results from Ni cluster formation at the eutectic temperature (approx.1600 K).

  10. Multiphoton inner-shell ionization of the carbon atom

    NASA Astrophysics Data System (ADS)

    Rey, H. F.; van der Hart, H. W.

    2015-07-01

    We apply time-dependent R -matrix theory to study inner-shell ionization of C atoms in ultrashort high-frequency light fields with a photon energy between 170 and 245 eV. At an intensity of 1017 W /cm2, ionization is dominated by single-photon emission of a 2 ℓ electron, with two-photon emission of a 1 s electron accounting for about 2-3% of all emission processes, and two-photon emission of 2 ℓ contributing about 0.5-1%. Three-photon emission of a 1 s electron is estimated to contribute about 0.01-0.03%. Around a photon energy of 225 eV, two-photon emission of a 1 s electron, leaving C+ in either 1 s 2 s 2 p3 or 1 s 2 p4 , is resonantly enhanced by intermediate 1 s 2 s22 p3 states. The results demonstrate the capability of time-dependent R -matrix theory to describe inner-shell ionization processes including rearrangement of the outer electrons.

  11. A new material with atomized cobalt-multiwalled carbon nanotubes: a possible substitute for human implants.

    PubMed

    Joshi, Bharat; Gupta, Sachin; Kalra, Nitin; Gudyka, Russell; Santhanam, K S V

    2010-06-01

    A new material composed of atomized cobalt-multiwalled carbon nanotube has been produced and characterized by thermogravimetric analysis and polarization studies to estimate its lifetime. This does not show cobalt thermal oxidation suggesting that it is confined inside the carbon nanotube matrix. The density functional calculations in the literature predict a strong interaction leading to higher hybridization of cobalt atom and carbon nanotubes. A detailed investigation of the corrosion measurements shows that the new material of thickness 0.8 mm, 1 mm, 1.5 mm and 2 mm would last for 31, 39, 60 and 79 years and it would substitute with cobalt-chromium alloy that is used as a load bearing implant for patients with knee pain or partial denture implant.

  12. Bias in bonding behavior among boron, carbon, and nitrogen atoms in ion implanted a-BN, a-BC, and diamond like carbon films

    SciTech Connect

    Genisel, Mustafa Fatih; Uddin, Md. Nizam; Say, Zafer; Bengu, Erman; Kulakci, Mustafa; Turan, Rasit; Gulseren, Oguz

    2011-10-01

    In this study, we implanted N{sup +} and N{sub 2}{sup +} ions into sputter deposited amorphous boron carbide (a-BC) and diamond like carbon (DLC) thin films in an effort to understand the chemical bonding involved and investigate possible phase separation routes in boron carbon nitride (BCN) films. In addition, we investigated the effect of implanted C{sup +} ions in sputter deposited amorphous boron nitride (a-BN) films. Implanted ion energies for all ion species were set at 40 KeV. Implanted films were then analyzed using x-ray photoelectron spectroscopy (XPS). The changes in the chemical composition and bonding chemistry due to ion-implantation were examined at different depths of the films using sequential ion-beam etching and high resolution XPS analysis cycles. A comparative analysis has been made with the results from sputter deposited BCN films suggesting that implanted nitrogen and carbon atoms behaved very similar to nitrogen and carbon atoms in sputter deposited BCN films. We found that implanted nitrogen atoms would prefer bonding to carbon atoms in the films only if there is no boron atom in the vicinity or after all available boron atoms have been saturated with nitrogen. Implanted carbon atoms also preferred to either bond with available boron atoms or, more likely bonded with other implanted carbon atoms. These results were also supported by ab-initio density functional theory calculations which indicated that carbon-carbon bonds were energetically preferable to carbon-boron and carbon-nitrogen bonds.

  13. First principles study of foreign interstitial atom (carbon, nitrogen) interactions with intrinsic defects in tungsten

    NASA Astrophysics Data System (ADS)

    Kong, Xiang-Shan; You, Yu-Wei; Song, Chi; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.; Liu, C. S.

    2012-11-01

    We performed a series of first-principles calculations to investigate the foreign interstitial atom (FIA) interactions with intrinsic defects in tungsten. We found the following: (i) The introduction of the FIA reduces the vacancy formation energy, resulting in the increase of the equilibrium concentration of vacancies. (ii) The positive binding energy between two FIAs suggests that the FIA can attract other FIAs. (iii) The FIA is easily trapped by the vacancy, and a single vacancy can accommodate up to 4 and 6 atoms in a stable manner for carbon and nitrogen, respectively. (iv) There is an attraction interaction between the FIA and the self-interstitial atom (SIA), and the FIA can reduce the SIA jump frequency and enhance the formation of SIA clusters in tungsten. Moreover, the difference between carbon and nitrogen are also discussed with respect to the formation of FIA-FIA covalent bond and the accumulation around the saturated -, where d is the ith nearest-neighbor (inn) solute-tungsten distance before relaxation and ▵di=(di-d) is the change in distance due to relaxation. The calculated relaxations are presented in Table 3. The relaxations of 1nn of octahedral interstitial carbon and nitrogen atoms are 23.30% and 22.42%, respectively, which are greatly larger than the relaxations of other nearest-neighbor atoms (0.1-2%). These results indicate that the influence range of FIA is very local. The lattice distortions introduced by the octahedral interstitial carbon or nitrogen atom can be characterized by determining the dipolar tensor from Kanzaki forces. Here, to obtain the dipolar tensor, we adopt a similar calculation procedure as used in Ref. [14], where the dipolar tensor P is calculated from the Kanzaki forces on all the tungsten atoms. The detailed procedure could be found in Ref. [14]. Due to the symmetry of the configuration, the dipolar tensor has two independent values: P11 and P33, which are listed in Table 3. Similarly with Ref. [14], approximate

  14. Atomic-layer-deposition-assisted formation of carbon nanoflakes on metal oxides and energy storage application.

    PubMed

    Guan, Cao; Zeng, Zhiyuan; Li, Xianglin; Cao, Xiehong; Fan, Yu; Xia, Xinhui; Pan, Guoxiang; Zhang, Hua; Fan, Hong Jin

    2014-01-29

    Nanostructured carbon is widely used in energy storage devices (e.g., Li-ion and Li-air batteries and supercapacitors). A new method is developed for the generation of carbon nanoflakes on various metal oxide nanostructures by combining atomic layer deposition (ALD) and glucose carbonization. Various metal oxide@nanoflake carbon (MO@f-C) core-branch nanostructures are obtained. For the mechanism, it is proposed that the ALD Al2 O3 and glucose form a composite layer. Upon thermal annealing, the composite layer becomes fragmented and moves outward, accompanied by carbon deposition on the alumina skeleton. When tested as electrochemical supercapacitor electrode, the hierarchical MO@f-C nanostructures exhibit better properties compared with the pristine metal oxides or the carbon coating without ALD. The enhancement can be ascribed to increased specific surface areas and electric conductivity due to the carbon flake coating. This peculiar carbon coating method with the unique hierarchical nanostructure may provide a new insight into the preparation of 'oxides + carbon' hybrid electrode materials for energy storage applications.

  15. The atomic arrangement of iimoriite-(Y), Y2(SiO4)(CO3)

    USGS Publications Warehouse

    Hughes, J.M.; Foord, E.E.; Jai-Nhuknan, J.; Bell, J.M.

    1996-01-01

    Iimoriite-(Y) from Bokan Mountain, Prince of Wales Island, Alaska has been studied using single-crystal X-ray-diffraction techniques. The mineral, ideally Y2(SiO4)(CO3), crystallizes in space group P1, with a 6.5495(13), b 6.6291(14), c 6.4395(11)A??, ?? 116.364(15), ?? 92.556(15) and ?? 95.506(17)??. The atomic arrangement has been solved and refined to an R value of 0.019. The arrangement of atoms consists of alternating (011) slabs of orthosilicate groups and carbonate groups, with no sharing of oxygen atoms between anionic complexes in adjacent slabs. Y1 atoms separate adjacent tetrahedra along [100] within the orthosilicate slab, and Y2 atoms separate adjacent carbonate groups along [100] within the carbonate slab. Adjacent orthosilicate and carbonate slabs are linked in (100) by bonding Y atoms from each slab to oxygen atoms of adjacent slabs, in the form of YO8 polyhedra. The Y1 atoms exist in Y12O14 dimers in the orthosilicate slab, and the Y2 atoms exist in continuous [011] ribbons of edge-sharing Y2O8 polyhedra in the carbonate slab.

  16. Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains.

    PubMed

    Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin

    2011-01-14

    The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

  17. Recent Advances in Atomic Metal Doping of Carbon-based Nanomaterials for Energy Conversion.

    PubMed

    Bayatsarmadi, Bita; Zheng, Yao; Vasileff, Anthony; Qiao, Shi-Zhang

    2017-04-12

    Nanostructured metal-contained catalysts are one of the most widely used types of catalysts applied to facilitate some of sluggish electrochemical reactions. However, the high activity of these catalysts cannot be sustained over a variety of pH ranges. In an effort to develop highly active and stable metal-contained catalysts, various approaches have been pursued with an emphasis on metal particle size reduction and doping on carbon-based supports. These techniques enhances the metal-support interactions, originating from the chemical bonding effect between the metal dopants and carbon support and the associated interface, as well as the charge transfer between the atomic metal species and carbon framework. This provides an opportunity to tune the well-defined metal active centers and optimize their activity, selectivity and stability of this type of (electro)catalyst. Herein, recent advances in synthesis strategies, characterization and catalytic performance of single atom metal dopants on carbon-based nanomaterials are highlighted with attempts to understand the electronic structure and spatial arrangement of individual atoms as well as their interaction with the supports. Applications of these new materials in a wide range of potential electrocatalytic processes in renewable energy conversion systems are also discussed with emphasis on future directions in this active field of research.

  18. Reactions of atomic carbon with oxygenated compounds and the investigation of fullerene chemistry

    SciTech Connect

    Chang, Tsongming.

    1993-01-01

    The reaction of atomic carbon with oxygenated organics produces CO and an energetic fragment. Reactions involving deoxygenation of carbonyl compounds to carbenes, epoxides to alkenes, and ethers to a pair of radicals have been investigated. Carbon atom deoxygenation of cyclopentanone and cylcopentene oxide give the cleavage products, ethylene and allene, along with cyclopentene. The use of 2,2,5,5-d[sub 4]-cyclopentanone as the substrate reveals the direct cleavage of cyclopentanylidene carbene is occurring. A calculation of the energetics of this reaction at the MP4/6-31G[sup *]//6-31G[sup *] level suggests a nonconcerted cleavage via a biradical intermediate. Carbon atoms deoxygenate cyclohexene. Inert gas deactivated energetic cyclohexene. The deoxygenation of other oxygenated compounds by atomic carbon, such as 7-oxabicyclo[2.2.1]heptane to cyclohexane-1,4-diyl biradical, 1,2-epoxy-5-hexane to energetic 1,S-hexadiene, allyl ether to allyl radicals, and [gamma]-butyrolactone to trimethylene-1,3-diyl biradical have also been carried out. Methylketene was deoxygenated to vinylidene carbene which rearranges to propyne via a 1,2-H shift. Dimethylketene was deoxygenated to dimethylethylidene carbene which gives 2-butyne via a 1,2-methyl shift and 1,3-butadiene via a vicinal C-H bond insertion. The addition of hydrogen donors to systems in which C[sub 60] is generated results in the formation of polycyclic aromatic hydrocarbons whose carbon skeleton might represent intermediates in fullerene formation. Based on this result, the author proposed a mechanism of fullerene formation. The use of various amounts of propene as a trap showed that the yield of fullerenes decreases as the amount of the trapped product increases. Attempts to trap intermediates in fullerene formation using halides and metals have been studied. The author has attempted metal encapsulation reactions and investigated some possible chemical reactions of fullerenes.

  19. Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

    NASA Astrophysics Data System (ADS)

    Chakraborty, Debdutta; Chattaraj, Pratim Kumar

    2015-02-01

    Confinement induced binding interaction patterns for noble gas atoms (Hen/m, Arn, Krn; n = 2, m = 3) atoms inside pristine and -BN doped (3, 3) single walled carbon nanotube (SWCNT) have been studied through density functional theory calculations. The kinetic stability for He dimer and trimer has been investigated at 100 K and 300 K through an ab initio molecular dynamics simulation. The positive role of doping in SWCNT in enhancing the nature of interaction as well as the kinetic stability of the said systems has been found.

  20. Octagraphene as a versatile carbon atomic sheet for novel nanotubes, unconventional fullerenes, and hydrogen storage

    NASA Astrophysics Data System (ADS)

    Sheng, Xian-Lei; Cui, Hui-Juan; Ye, Fei; Yan, Qing-Bo; Zheng, Qing-Rong; Su, Gang

    2012-10-01

    We study a versatile structurally favorable periodic sp2-bonded carbon atomic planar sheet with C4v symmetry by means of the first-principles calculations. This carbon allotrope is composed of carbon octagons and squares with two bond lengths and is thus dubbed as octagraphene. It is a semimetal with the Fermi surface consisting of one hole and one electron pocket, whose low-energy physics can be well described by a tight-binding model of π-electrons. Its Young's modulus, breaking strength, and Poisson's ratio are obtained to be 306 N/m, 34.4 N/m, and 0.13, respectively, which are close to those of graphene. The novel sawtooth and armchair carbon nanotubes as well as unconventional fullerenes can also be constructed from octagraphene. It is found that the Ti-absorbed octagraphene can be allowed for hydrogen storage with capacity around 7.76 wt. %.

  1. Water Resources of the Basin and Range Carbonate-Rock Aquifer System, White Pine County, Nevada, and Adjacent Areas in Nevada and Utah

    USGS Publications Warehouse

    Welch, Alan H.; Bright, Daniel J.; Knochenmus, Lari A.

    2008-01-01

    INTRODUCTION This report summarizes results of a water-resources study for White Pine County, Nevada, and adjacent areas in east-central Nevada and western Utah. The Basin and Range carbonate-rock aquifer system (BARCAS) study was initiated in December 2004 through Federal legislation (Section 301(e) of the Lincoln County Conservation, Recreation, and Development Act of 2004; PL108-424) directing the Secretary of the Interior to complete a water-resources study through the U.S. Geological Survey, Desert Research Institute, and State of Utah. The study was designed as a regional water-resource assessment, with particular emphasis on summarizing the hydrogeologic framework and hydrologic processes that influence ground-water resources. The study area includes 13 hydrographic areas that cover most of White Pine County; in this report however, results for the northern and central parts of Little Smoky Valley were combined and presented as one hydrographic area. Hydrographic areas are the basic geographic units used by the State of Nevada and Utah and local agencies for water-resource planning and management, and are commonly defined on the basis of surface-water drainage areas. Hydrographic areas were further divided into subbasins that are separated by areas where bedrock is at or near the land surface. Subbasins are the subdivisions used in this study for estimating recharge, discharge, and water budget. Hydrographic areas are the subdivision used for reporting summed and tabulated subbasin estimates.

  2. Water Resources of the Basin and Range Carbonate-Rock Aquifer System, White Pine County, Nevada, and Adjacent Areas in Nevada and Utah - Draft Report

    USGS Publications Warehouse

    Welch, Alan H.; Bright, Daniel J.

    2007-01-01

    Summary of Major Findings This report summarizes results of a water-resources study for White Pine County, Nevada, and adjacent areas in east-central Nevada and western Utah. The Basin and Range carbonate-rock aquifer system (BARCAS) study was initiated in December 2004 through Federal legislation (Section 131 of the Lincoln County Conservation, Recreation, and Development Act of 2004) directing the Secretary of the Interior to complete a water-resources study through the U.S. Geological Survey, Desert Research Institute, and State of Utah. The study was designed as a regional water-resource assessment, with particular emphasis on summarizing the hydrogeologic framework and hydrologic processes that influence ground-water resources. The study area includes 13 hydrographic areas that cover most of White Pine County; in this report however, results for the northern and central parts of Little Smoky Valley were combined and presented as one hydrographic area. Hydrographic areas are the basic geographic units used by the State of Nevada and Utah and local agencies for water-resource planning and management, and are commonly defined on the basis of surface-water drainage areas. Hydrographic areas were further divided into subbasins that are separated by areas where bedrock is at or near the land surface. Subbasins represent subdivisions used in this study for estimating recharge, discharge, and water budget. Hydrographic areas represent the subdivision used for reporting summed and tabulated subbasin estimates.

  3. Angular distribution of photoelectrons from atomic oxygen, nitrogen and carbon. [in upper atmosphere

    NASA Technical Reports Server (NTRS)

    Manson, S. J.; Kennedy, D. J.; Starace, A. F.; Dill, D.

    1974-01-01

    The angular distributions of photoelectrons from atomic oxygen, nitrogen, and carbon are calculated. Both Hartree-Fock and Hartree-Slater (Herman-Skillman) wave functions are used for oxygen, and the agreement is excellent; thus only Hartree-Slater functions are used for carbon and nitrogen. The pitch-angle distribution of photoelectrons is discussed, and it is shown that previous approximations of energy-independent isotropic or sin squared theta distributions are at odds with the authors' results, which vary with energy. This variation with energy is discussed, as is the reliability of these calculations.

  4. Fabrication and Characterization of Oriented Carbon Atom Wires Assembled on Gold

    SciTech Connect

    Xue,K.H.; Wu,L.; Chen, S.-P.; Wanga, L.X.; Wei, R.-B.; Xu, S.-M.; Cui, L.; Mao, B.-W.; Tian, Z.-Q.; Zen, C.-H.; Sun, S.-G.; Zhu, Y.-M.

    2009-02-17

    Carbon atom wires (CAWs) are of the sp-hybridized allotrope of carbon. To augment the extraordinary features based on sp-hybridization, we developed an approach to make CAWs be self-assembled and orderly organized on Au substrate. The self-assembling process was investigated in situ by using scanning tunneling microscopy (STM) and electrochemical quartz crystal microbalance (EQCM). The properties of the assembled film were characterized by voltammetry, Raman spectroscopy, electron energy loss spectroscopy (EELS), and the contact angle measurements. Experimental results indicated that the assembled CAW film was of the good structural integrity and well organized, with the sp-hybridized features enhanced.

  5. A Molecular Dynamics of Cold Neutral Atoms Captured by Carbon Nanotube Under Electric Field and Thermal Effect as a Selective Atoms Sensor.

    PubMed

    Santos, Elson C; Neto, Abel F G; Maneschy, Carlos E; Chen, James; Ramalho, Teodorico C; Neto, A M J C

    2015-05-01

    Here we analyzed several physical behaviors through computational simulation of systems consisting of a zig-zag type carbon nanotube and relaxed cold atoms (Rb, Au, Si and Ar). These atoms were chosen due to their different chemical properties. The atoms individually were relaxed on the outside of the nanotube during the simulations. Each system was found under the influence of a uniform electric field parallel to the carbon nanotube and under the thermal effect of the initial temperature at the simulations. Because of the electric field, the cold atoms orbited the carbon nanotube while increasing the initial temperature allowed the variation of the radius of the orbiting atoms. We calculated the following quantities: kinetic energy, potential energy and total energy and in situ temperature, molar entropy variation and average radius of the orbit of the atoms. Our data suggest that only the action of electric field is enough to generate the attractive potential and this system could be used as a selected atoms sensor.

  6. The abundance of atomic carbon near the ionization fronts in M17 and S140

    NASA Technical Reports Server (NTRS)

    Keene, J.; Blake, G. A.; Phillips, T. G.; Huggins, P. J.; Beichman, C. A.

    1985-01-01

    The 492 GHz ground-state line of atomic carbon in the edge-on ionization fronts in M17 and S140 were observed. It was found that, contrary to expectation, the C I emission peaks farther into the molecular cloud from the ionization front than does the CO. In fact the peak C I abundance in M17 occurs more than 60 mag of visual extinction into the cloud from the ionization front. Calculations of the ratio of C I to CO column densities yield values of 0.1-0.2. These observations do not support chemical models which predict that neutral atomic carbon should be found only near the edges of molelcular clouds. Other models are discussed which may explain the observations.

  7. An upper limit to the atomic carbon abundance in the Orion plateau

    NASA Technical Reports Server (NTRS)

    Beichman, C. A.; Phillips, T. G.; Wootten, H. A.; Frerking, M.

    1982-01-01

    Observations made of the atomic carbon line at 492 GHz toward OMC-1 show no evidence for the high velocity dispersion wings observed for many molecular rotational lines. The 3sigma upper limit to the CI column density, NCI, is 6.9 x 10 to the 17th per sq cm for velocities greater than or equal to 4 km per sec from the line center. This upper limit corresponds to a ratio of CI to CO abundances as low as less than 0.13, depending on the assumed CO column density. Atomic carbon is apparently depleted by a factor as large as five in the hot plateau gas, relative to its abundance in other molecular clouds. The lack of CI in the plateau source may mean that the shocks thought to be present in the region are not dissociative in nature and thus do not produce the UV radiation required to convert CO into CI.

  8. Doping of carbon nanotubes with aluminum atom to improve Pt adsorption

    NASA Astrophysics Data System (ADS)

    Ganji, M. D.; Ahangari, M. Ghorbanzadeh; Khosravi, A.

    2014-01-01

    We implement the ab initio van der Waals (vdW) calculations at the density functional level of theory (vdW-DF) for the investigation of Pt adsorption ability of Al-doped carbon nanotubes (Al-CNTs). We present and discuss the energetically favorable sites for a single Pt atom adsorbed on the surface of Al-CNTs. Our results show significantly increment in the binding energy of Pt on the Al-CNT compared with pristine CNTs. We also find that Pt adsorption ability of Al-CNTs is more stronger than that of B- and N-doped CNTs. This is explained by the negative charges introduced in the neighboring C atoms by dopant atom. Our results verify that Al-doped CNTs seems to be more suitable materials for Pt adsorption than pure and also B- and N-doped CNTs.

  9. Detection of the 610 micron /492 GHz/ line of interstellar atomic carbon

    NASA Technical Reports Server (NTRS)

    Phillips, T. G.; Huggins, P. J.; Kuiper, T. B. H.; Miller, R. E.

    1980-01-01

    The ground-state transition of neutral atomic carbon, 3P1-3P0, has been detected in the interstellar medium at the frequency of 492.162 GHz determined in the laboratory by Saykally and Evenson (1980). The observations were made from the NASA Kuiper Airborne Observatory using an InSb heterodyne bolometer receiver. The line was detected as strong emission from eight molecular clouds and apparently provides a widely useful probe of the interstellar medium.

  10. ATOMIC-LEVEL IMAGING OF CO2 DISPOSAL AS A CARBONATE MINERAL: OPTIMIZING REACTION PROCESS DESIGN

    SciTech Connect

    M.J. McKelvy; R. Sharma; A.V.G. Chizmeshya; H. Bearat; R.W. Carpenter

    2002-11-01

    Fossil fuels, especially coal, can support the energy demands of the world for centuries to come, if the environmental problems associated with CO{sub 2} emissions can be overcome. Permanent and safe methods for CO{sub 2} capture and disposal/storage need to be developed. Mineralization of stationary-source CO{sub 2} emissions as carbonates can provide such safe capture and long-term sequestration. Mg-rich lamellar-hydroxide based minerals (e.g., brucite and serpentine) offer a class of widely available, low-cost materials, with intriguing mineral carbonation potential. Carbonation of such materials inherently involves dehydroxylation, which can disrupt the material down to the atomic level. As such, controlled dehydroxylation, before and/or during carbonation, may provide an important parameter for enhancing carbonation reaction processes. Mg(OH){sub 2} was chosen as the model material for investigating lamellar hydroxide mineral dehydroxylation/carbonation mechanisms due to (1) its structural and chemical simplicity, (2) interest in Mg(OH){sub 2} gas-solid carbonation as a potentially cost-effective CO{sub 2} mineral sequestration process component, and (3) its structural and chemical similarity to other lamellar-hydroxide-based minerals (e.g., serpentine-based minerals) whose carbonation reaction processes are being explored due to their low-cost CO{sub 2} sequestration potential. Fundamental understanding of the mechanisms that govern dehydroxylation/carbonation processes is essential for minimizing the cost of any lamellar-hydroxide-based mineral carbonation sequestration process. This final report covers the overall progress of this grant.

  11. Development of carbon electrodes for electrochemistry, solid-state electronics and multimodal atomic force microscopy imaging

    NASA Astrophysics Data System (ADS)

    Morton, Kirstin Claire

    Carbon is one of the most remarkable elements due to its wide abundance on Earth and its many allotropes, which include diamond and graphite. Many carbon allotropes are conductive and in recent decades scientists have discovered and synthesized many new forms of carbon, including graphene and carbon nanotubes. The work in this thesis specifically focuses on the fabrication and characterization of pyrolyzed parylene C (PPC), a conductive pyrocarbon, as an electrode material for diodes, as a conductive coating for atomic force microscopy (AFM) probes and as an ultramicroelectrode (UME) for the electrochemical interrogation of cellular systems in vitro. Herein, planar and three-dimensional (3D) PPC electrodes were microscopically, spectroscopically and electrochemically characterized. First, planar PPC films and PPC-coated nanopipettes were utilized to detect a model redox species, Ru(NH3) 6Cl3. Then, free-standing PPC thin films were chemically doped, with hydrazine and concentrated nitric acid, to yield p- and n-type carbon films. Doped PPC thin films were positioned in conjunction with doped silicon to create Schottky and p-n junction diodes for use in an alternating current half-wave rectifier circuit. Pyrolyzed parylene C has found particular merit as a 3D electrode coating of AFM probes. Current sensing-atomic force microscopy imaging in air of nanoscale metallic features was undertaken to demonstrate the electronic imaging applicability of PPC AFM probes. Upon further insulation with parylene C and modification with a focused ion beam, a PPC UME was microfabricated near the AFM probe apex and utilized for electrochemical imaging. Subsequently, scanning electrochemical microscopy-atomic force microscopy imaging was undertaken to electrochemically quantify and image the spatial location of dopamine exocytotic release, elicited mechanically via the AFM probe itself, from differentiated pheochromocytoma 12 cells in vitro.

  12. Investigation of the Interactions and Bonding between Carbon and Group VIII Metals at the Atomic Scale.

    PubMed

    Zoberbier, Thilo; Chamberlain, Thomas W; Biskupek, Johannes; Suyetin, Mikhail; Majouga, Alexander G; Besley, Elena; Kaiser, Ute; Khlobystov, Andrei N

    2016-03-23

    The nature and dynamics of bonding between Fe, Ru, Os, and single-walled carbon nanotubes (SWNTs) is studied by aberration-corrected high-resolution transmission electron microscopy (AC-HRTEM). The metals catalyze a wide variety of different transformations ranging from ejection of carbon atoms from the nanotube sidewall to the formation of hollow carbon shells or metal carbide within the SWNT, depending on the nature of the metal. The electron beam of AC-HRTEM serves the dual purpose of providing energy to the specimen and simultaneously enabling imaging of chemical transformations. Careful control of the electron beam parameters, energy, flux, and dose allowed direct comparison between the metals, demonstrating that their chemical reactions with SWNTs are determined by a balance between the cohesive energy of the metal particles and the strength of the metal-carbon σ- or π-bonds. The pathways of transformations of a given metal can be drastically changed by applying different electron energies (80, 40, or 20 keV), thus demonstrating AC-HRTEM as a new tool to direct and study chemical reactions. The understanding of interactions and bonding between SWNT and metals revealed by AC-HRTEM at the atomic level has important implications for nanotube-based electronic devices and catalysis.

  13. Practical use of a carbon nanotube attached to a blunt apex in an atomic force microscope

    SciTech Connect

    Kuwahara, Masashi; Abe, Hidekazu; Tokumoto, Hiroshi; Shima, Takayuki; Tominaga, Junji; Fukuda, Hajime

    2004-03-15

    A carbon nanotube (CNT) was successfully attached to a base probe with a blunt apex and subsequently used as a probe for an atomic force microscope (AFM). This setup demonstrates high spatial resolution properties, plus an advantage: we were able to readily identify the loss of the CNT from the end of the probe by the resultant sudden drop in resolution. This design of probe is expected to feature yet another advantage: that of relative immunity to accidental collision compared to a CNT attached to a commercially available sharp tip. We also discuss the problems specific to CNT-attached probes, which are carbon contamination of the sample surface and artifact images formed at the edge of pit structures. We demonstrate that carbon contamination can be suppressed by a rubbing procedure before the scanning use, and that pit artifacts can be eliminated by optimizing the CNT length.

  14. Cross section database for carbon atoms and ions: Electron-impact ionization, excitation, and charge exchange in collisions with hydrogen atoms

    SciTech Connect

    Suno, Hiroya . E-mail: suno@jamstec.go.jp; Kato, Takako

    2006-07-15

    A database has been constructed consisting of the recommended cross sections for electron-impact excitation and ionization of carbon atoms and ions C, C{sup +}-C{sup 5+}, asl as for charge exchange processes between carbon ions C{sup +}-C{sup 6+} and hydrogen atoms. We have collected a large amount of theoretical and experimental cross section data from the literature, and have critically assessed their accuracy. The recommended cross sections, the best values for use, are expressed in the form of simple analytical functions. These are also presented in graphical form.

  15. Isotope geochemistry and fluxes of carbon and organic matter in tropical small mountainous river systems and adjacent coastal waters of the Caribbean

    USGS Publications Warehouse

    Moyer, Ryan; Bauer, James; Grottoli, Andrea

    2012-01-01

    Recent studies have shown that small mountainous rivers (SMRs) may act as sources of aged and/or refractory carbon (C) to the coastal ocean, which may increase organic C burial at sea and subsidize coastal food webs and heterotrophy. However, the characteristics and spatial and temporal variability of C and organic matter (OM) exported from tropical SMR systems remain poorly constrained. To address this, the abundance and isotopic character (δ13C and Δ14C) of the three major C pools were measured in two Puerto Rico SMRs with catchments dominated by different land uses (agricultural vs. non-agricultural recovering forest). The abundance and character of C pools in associated estuaries and adjacent coastal waters were also examined. Riverine dissolved and particulate organic C (DOC and POC, respectively) concentrations were highly variable with respect to land use and sampling month, while dissolved inorganic C (DIC) was significantly higher at all times in the agricultural catchment. In both systems, riverine DOC and POC ranged from modern to highly aged (2,340 years before present), while DIC was always modern. The agricultural river and irrigation canals contained very old DOC (1,184 and 2,340 years before present, respectively), which is consistent with findings in temperate SMRs and indicates that these tropical SMRs provide a source of aged DOC to the ocean. During months of high river discharge, OM in estuarine and coastal waters had C isotope signatures reflective of direct terrestrial input, indicating that relatively unaltered OM is transported to the coastal ocean at these times. This is also consistent with findings in temperate SMRs and indicates that C transported to the coastal ocean by SMRs may differ from that of larger rivers because it is exported from smaller catchments that have steeper terrains and fewer land-use types.

  16. Atom Probe Tomography Examination of Carbon Redistribution in Quenched and Tempered 4340 Steel

    SciTech Connect

    Clarke, Amy J.; Miller, Michael K.; Alexander, David J.; Field, Robert D.; Clarke, Kester D.

    2012-08-07

    Quenching and tempering produces a wide range of mechanical properties in medium carbon, low alloyed steels - Study fragmentation behavior as a function of heat-treatment. Subtle microstructural changes accompany the mechanical property changes that result from quenching and tempering - Characterize the location and distribution of carbon and alloying elements in the microstructure using atom probe tomography (APT). Perform complementary transmission electron microscopy (TEM). Tempering influences the mechanical properties and fragmentation of quenched 4340 (hemi-shaped samples). APT revealed carbon-enriched features that contain a maximum of {approx}12-14 at.% carbon after quenching to RT (the level of carbon is perhaps associated with the extent of autotempering). TEM confirmed the presence of twinned martensite and indicates {var_epsilon} ({eta}) transition carbides after oil quenching to RT. Tempering at 325 C resulted in carbon-enriched plates (> 25 at.% C) with no significant element partitioning (transition carbides?). Tempering at 450 C and 575 C resulted in cementite ({approx} 25 at.% C) during late stage tempering; Cr, Mn, Mo partitioned to cementite and Si partitioned to ferrite. Tempering at 575 C resulted in P segregation at cementite interfaces and the formation of Cottrell atmospheres.

  17. Bridged single-walled carbon nanotube-based atomic-scale mass sensors

    NASA Astrophysics Data System (ADS)

    Ali-Akbari, H. R.; Shaat, M.; Abdelkefi, A.

    2016-08-01

    The potentials of carbon nanotubes (CNTs) as mechanical resonators for atomic-scale mass sensing are presented. To this aim, a nonlocal continuum-based model is proposed to study the dynamic behavior of bridged single-walled carbon nanotube-based mass nanosensors. The carbon nanotube (CNT) is considered as an elastic Euler-Bernoulli beam with von Kármán type geometric nonlinearity. Eringen's nonlocal elastic field theory is utilized to model the interatomic long-range interactions within the structure of the CNT. This developed model accounts for the arbitrary position of the deposited atomic-mass. The natural frequencies and associated mode shapes are determined based on an eigenvalue problem analysis. An atom of xenon (Xe) is first considered as a specific case where the results show that the natural frequencies and mode shapes of the CNT are strongly dependent on the location of the deposited Xe and the nonlocal parameter of the CNT. It is also indicated that the first vibrational mode is the most sensitive when the mass is deposited at the middle of a single-walled carbon nanotube. However, when deposited in other locations, it is demonstrated that the second or third vibrational modes may be more sensitive. To investigate the sensitivity of bridged single-walled CNTs as mass sensors, different noble gases are considered, namely Xe, argon (Ar), and helium (He). It is shown that the sensitivity of the single-walled CNT to the Ar and He gases is much lower than the Xe gas due to the significant decrease in their masses. The derived model and performed analysis are so needed for mass sensing applications and particularly when the detected mass is randomly deposited.

  18. Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice

    NASA Astrophysics Data System (ADS)

    Bondarenko, Natalya V.; Nedolya, Anatoliy V.

    2017-02-01

    The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in direction and after that in <222> direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation.

  19. Influence of atomic vacancies on the dynamic characteristics of nanoresonators based on double walled carbon nanotube

    NASA Astrophysics Data System (ADS)

    Patel, Ajay M.; Joshi, Anand Y.

    2015-06-01

    The dynamic analysis of double walled carbon nanotubes (DWCNTs) with different boundary conditions has been performed using atomistic finite element method. The double walled carbon nanotube is modeled considering it as a space frame structure similar to a three dimensional beam. The elastic properties of beam element are calculated by considering mechanical characteristics of covalent bonds between the carbon atoms in the hexagonal lattice. Spring elements are used to describe the interlayer interactions between the inner and outer tubes caused due to the van der Waals forces. The mass of each beam element is assumed as point mass at nodes coinciding with carbon atoms at inner and outer wall of DWCNT. It has been reported that atomic vacancies are formed during the manufacturing process in DWCNT which tend to migrate leading to a change in the mechanical characteristics of the same. Simulations have been carried out to visualize the behavior of such defective DWCNTs subjected to different boundary conditions and when used as mass sensing devices. The variation of such atomic vacancies in outer wall of Zigzag and Armchair DWCNT is performed along the length and the change in response is noted. Moreover, as CNTs have been used as mass sensors extensively, the present approach is focused to explore the use of zigzag and armchair DWCNT as sensing device with a mono-atomic vacancy in it. The results clearly state that the dynamic characteristics are greatly influenced by defects like vacancies in it. A higher frequency shift is observed when the vacancy is located away from the fixed end for both Armchair as well as zigzag type of CNTs. A higher frequency shift is reported for armchair CNT for a mass of 10-22 g which remains constant for 10-21 g and then decreases gradually. Comparison with the other experimental and theoretical studies exhibits good association which suggests that defective DWCNTs can further be explored for mass sensing. This investigation is helpful

  20. An atomistic study of growth mode and microstructure evolution of amorphous carbon films by different incident carbon atoms

    NASA Astrophysics Data System (ADS)

    Xue, Chen; Zhou, Jianqiu

    2014-09-01

    In this paper, molecular dynamics (MD) simulation has been performed to describe the growth and interfacial microstructure of amorphous carbon films. We focus on the film growth mode and surface morphology for diverse deposition process parameters mainly including incident energy and incident angle. To explore the relationship between the motion of deposition atoms and amorphous films growth, a series of snapshots for each deposition process has been taken for comparison. The snapshots show that the films growth modes are diverse at different incident parameters. In the next step, surface morphology, atom distribution along film growth direction and internal structure including vacancy defects evolution during deposition process are analyzed. The results reveal that incident energy on the horizontal plane dominates the surface roughness, and incident energy on the vertical plane dominates the compactness of the film. We conclude that a suitable incident parameter is not only beneficial to prepare amorphous films with compact and smooth or bump-like surface which will meet different needs, but also can avoid formation of defects during deposition. The simulation results are expected to provide useful guidance for improving amorphous carbon films quality.

  1. A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

    SciTech Connect

    Erikat, I. A.; Hamad, B. A.

    2013-11-07

    We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir–C and Ir–Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

  2. Tetragonality and the distribution of carbon atoms in the Fe-C martensite: Molecular-dynamics simulation

    NASA Astrophysics Data System (ADS)

    Chirkov, P. V.; Mirzoev, A. A.; Mirzaev, D. A.

    2016-01-01

    In the statistical theory of the ordering of carbon atoms in the z sublattice of martensite, the most important role is played by the parameter of the strain interaction of carbon atoms λ0, which determines the critical temperature of the bcc-bct transition. The values of this parameter (6-11 eV/atom) obtained in recent years by the methods of computer simulation differ significantly from the value λ0 = 2.73 eV/atom obtained by A. G. Khachaturyan. In this article, we calculated the value of λ0 by two methods based on the molecular-dynamics simulation of the ordering of carbon atoms in the lattice of martensite at temperatures of 500, 750, 900, and 1000 K in a wide range of carbon concentrations, which includes c crit. No tails of ordering below c crit have been revealed. It has been shown analytically that there is an inaccuracy in the Khachaturyan theory of ordering for the crystal in an elastic environment. After eliminating this inaccuracy, no tails of the order parameter appear; the tetragonality changes jumpwise from η = 0 to ηcrit = 0.75 at c crit = 2.9 kT/λ0 instead of ηcrit = 0.5 and c crit= 2.77 kT/λ0 for an isolated crystal. Upon the simulation, clustering of carbon atoms was revealed in the form of platelike pileups along {102} planes separated by flat regions where no carbon atoms were present. The influence of short-range order in the arrangement of neighboring carbon atoms on the thermodynamics of ordering is discussed.

  3. Atomic scale enhancement of the adhesion of beryllium films to carbon substrates

    SciTech Connect

    Musket, R.G.; Wirtenson, G.R.

    1995-12-01

    We have used 200 keV carbon ions to enhance the adhesion of 240-nm thick Be films to polished, vitreous carbon substrates. Adhesion of the as-deposited films was below that necessary to pass the scotch-tape test. Carbon ion fluences less than 1.6x10{sup 14} C/cm{sup 2} were sufficient to ensure the passage of the tape test without affecting the optical properties of the films. Adhesion failure of the as-deposited film was attributed to an inner oxide layer between the Be and the carbon. Because this oxide ({approximately}5 nm of BeO) was not measurably changed by the irradiation process, these results are consistent with adhesion enhancement occurring on the atomic scale at the interface between the inner oxide and the carbon substrate. This conclusion was supported by Rutherford backscattering (RBS) data, and potential adhesion mechanisms are discussed with consideration of relative contributions from electronic and nuclear stopping.

  4. Inelastic and reactive scattering of hyperthermal atomic oxygen from amorphous carbon

    NASA Technical Reports Server (NTRS)

    Minton, Timothy K.; Nelson, Christine M.; Brinza, David E.; Liang, Ranty H.

    1991-01-01

    The reaction of hyperthermal oxygen atoms with an amorphous carbon-13 surface was studied using a modified universal crossed molecular beams apparatus. Time-of-flight distributions of inelastically scattered O-atoms and reactively scattered CO-13 and CO2-13 were measured with a rotatable mass spectrometer detector. Two inelastic scattering channels were observed, corresponding to a direct inelastic process in which the scattered O-atoms retain 20 to 30 percent of their initial kinetic energy and to a trapping desorption process whereby O-atoms emerge from the surface at thermal velocities. Reactive scattering data imply the formation of two kinds of CO products, slow products whose translational energies are determined by the surface temperature and hyperthermal (Approx. 3 eV) products with translational energies comprising roughly 30 percent of the total available energy (E sub avl), where E sub avl is the sum of the collision energy and the reaction exothermicity. Angular data show that the hyperthermal CO is scattered preferentially in the specular direction. CO2 product was also observed, but at much lower intensities than CO and with only thermal velocities.

  5. Characterization of carbon nanotube yarn after exposure to hyperthermal atomic oxygen and thermal fatigue

    NASA Astrophysics Data System (ADS)

    Misak, H. E.; Mall, S.

    2016-12-01

    Carbon nanotube (CNT)-yarn was evaluated for the survivability under hazardous space environmental conditions which were thermal fatigue, atomic oxygen and additive effect of these two exposures. Its tensile strength, tenacity, stiffness, strain to failure and electrical conductivity were characterized at the two extreme space temperatures of -150 and 120 °C before and after exposure to these environmental conditions. Tensile strength, stiffness and electrical conductivity of unexposed CNT yarn increased at the cryogenic temperature relative to at the elevated temperature. There was no change in the tensile properties after exposure to the space environmental conditions when measured at the elevated and cryogenic temperatures. Electrical conductivity decreased after exposure to three hazardous environments involving thermal fatigue, but it had no or small decrease when exposed to atomic oxygen only. No additive effect of thermal fatigue followed by atomic oxygen or by atomic oxygen followed by thermal fatigue environments on the CNTs' tensile properties and electrical conductivity was observed. Considering the low density 0.59 g/cc and good resistant to the extreme hazardous space environment, CNT-yarns have potential for applications in spacecraft and satellites.

  6. Interaction between a single Pt atom and a carbon nanotube studied by density functional theory

    NASA Astrophysics Data System (ADS)

    Chen, G.; Kawazoe, Y.

    2006-03-01

    Using density functional theory with the generalized gradient approximation, we have studied the interaction between a single Pt atom and a carbon nanotube. The bridge adsorption site on the outer wall of nanotube is favorable. The curvature affects the binding strength. Compared to the larger nanotube, Pt could bind stronger to the outer wall of a small radius nanotube. For zigzag nanotube, the most stable site on the outer wall is the bridge site with the underlying C-C bond being parallel to the axis of the nanotube, while for the armchair nanotube it is the bridge site with the underlying C-C bond being tilted to the axis of the nanotube. The energy in average differs by ˜1.5eV for adsorbing on both sidewalls of small radius nanotube, while it decreases much for the larger nanotube. Either by penetrating the wall or by substituting one C atom on the wall, the Pt atom is found to be hard to diffuse from the outside to the inside. The studied charge density suggests the weak covalentlike bonding between Pt and C atoms.

  7. Probing spin-orbit-interaction-induced electron dynamics in the carbon atom by multiphoton ionization

    NASA Astrophysics Data System (ADS)

    Rey, H. F.; van der Hart, H. W.

    2014-09-01

    We use R-matrix theory with time dependence (RMT) to investigate multiphoton ionization of ground-state atomic carbon with initial orbital magnetic quantum number ML=0 and ML=1 at a laser wavelength of 390 nm and peak intensity of 1014W/cm2. Significant differences in ionization yield and ejected-electron momentum distribution are observed between the two values for ML. We use our theoretical results to model how the spin-orbit interaction affects electron emission along the laser polarization axis. Under the assumption that an initial C atom is prepared at zero time delay with ML=0, the dynamics with respect to time delay of an ionizing probe pulse modeled by using RMT theory is found to be in good agreement with available experimental data.

  8. Reconstruction of carbon atoms around a point defect of a graphene: a hybrid quantum/classical molecular-dynamics simulation.

    PubMed

    Kowaki, Y; Harada, A; Shimojo, F; Hoshino, K

    2009-02-11

    We have investigated the rearrangement of carbon atoms around a point defect of a graphene using a hybrid ab initio/classical molecular-dynamics (MD) simulation method, in which 36 carbon atoms surrounding a point defect are treated by the ab initio MD method and the other 475 carbon atoms relatively far from the point defect are treated by the classical MD method. We have confirmed a formation of a 5-1DB defect (a pentagon and a dangling bond) from the time dependence of atomic configurations and electron density distributions obtained by our simulation. We have found that the pentagon is formed in two different positions around the point defect, and that the two positions appear alternately during the simulation, the frequency of which increases with increasing temperature.

  9. Carbon nanotubes as solid-phase extraction sorbents prior to atomic spectrometric determination of metal species: a review.

    PubMed

    Herrero Latorre, C; Álvarez Méndez, J; Barciela García, J; García Martín, S; Peña Crecente, R M

    2012-10-24

    New materials have significant impact on the development of new methods and instrumentation for chemical analysis. From the discovery of carbon nanotubes in 1991, single and multi-walled carbon nanotubes--due to their high adsorption and desorption capacities--have been employed as sorption substrates in solid-phase extraction for the preconcentration of metal species from diverse matrices. Looking for successive improvements in sensitivity and selectivity, in the past few years, carbon nanotubes have been utilized as sorbents for solid phase extraction in three different ways: like as-grown, oxidized and functionalized nanotubes. In the present paper, an overview of the recent trends in the use of carbon nanotubes for solid phase extraction of metal species in environmental, biological and food samples is presented. The determination procedures involved the adsorption of metals on the nanotube surface, their quantitative desorption and subsequent measurement by means of atomic spectrometric techniques such as flame atomic absorption spectrometry, electrothermal atomic absorption spectrometry or inductively coupled plasma atomic emission spectrometry/mass spectrometry, among others. Synthesis, purification and types of carbon nanotubes, as well as the diverse chemical and physical strategies for their functionalization are described. Based on 140 references, the performance and general properties of the applications of solid phase extraction based on carbon nanotubes for metal species atomic spectrometric determination are discussed.

  10. Branched aliphatic alkanes with quaternary substituted carbon atoms in modern and ancient geologic samples.

    SciTech Connect

    Kenig, F.; Simons, D.-J. H.; Crich, D.; Cowen, J. P.; Ventura, G. T.; Rehbein-Khalily, T.; Brown, T. C.; Anderson, K. B.; Chemistry; Univ. of Illinois at Chicago; Univ. of Hawaii

    2003-01-01

    A pseudohomologous series of branched aliphatic alkanes with a quaternary substituted carbon atom (BAQCs, specifically 2,2-di-methylalkanes and 3,3- and 5,5-diethylalkanes) were identified in warm (65{sup o}C) deep-sea hydrothermal waters and Late Cretaceous black shales. 5,5-Diethylalkanes were also observed in modern and Holocene marine shelf sediments and in shales spanning the last 800 million years of the geological record. The carbon number distribution of BAQCs indicates a biological origin. These compounds were observed but not identified in previous studies of 2.0 billion- to 2.2 billion-year-old metasediments and were commonly misidentified in other sediment samples, indicating that BAQCs are widespread in the geological record. The source organisms of BAQCs are unknown, but their paleobiogeographic distribution suggests that they have an affinity for sulfides and might be nonphotosynthetic sulfide oxidizers.

  11. Effect of atomic interconnects on percolation in single-walled carbon nanotube thin film networks.

    PubMed

    Tian, Xiaojuan; Moser, Matthew L; Pekker, Aron; Sarkar, Santanu; Ramirez, Jason; Bekyarova, Elena; Itkis, Mikhail E; Haddon, Robert C

    2014-07-09

    The formation of covalent bonds to single-walled carbon nanotube (SWNT) or graphene surfaces usually leads to a decrease in the electrical conductivity and mobility as a result of the structural rehybridization of the functionalized carbon atoms from sp(2) to sp(3). In the present study, we explore the effect of metal deposition on semiconducting (SC-) and metallic (MT-) SWNT thin films in the vicinity of the percolation threshold and we are able to clearly delineate the effects of weak physisorption, ionic chemisorption with charge transfer, and covalent hexahapto (η(6)) chemisorption on these percolating networks. The results support the idea that for those metals capable of forming bis-hexahapto-bonds, the generation of covalent (η(6)-SWNT)M(η(6)-SWNT) interconnects provides a conducting pathway in the SWNT films and establishes the transition metal bis-hexahapto organometallic bond as an electronically conjugating linkage between graphene surfaces.

  12. Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

    PubMed Central

    Milani, Alberto; Tommasini, Matteo; Russo, Valeria; Li Bassi, Andrea; Lucotti, Andrea; Cataldo, Franco

    2015-01-01

    Summary Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbon-atom wires (CAWs) can be arranged in two possible structures: a sequence of double bonds (cumulenes), resulting in a 1D metal, or an alternating sequence of single–triple bonds (polyynes), expected to show semiconducting properties. The electronic and optical properties of CAWs can be finely tuned by controlling the wire length (i.e., the number of carbon atoms) and the type of termination (e.g., atom, molecular group or nanostructure). Although linear, sp-hybridized carbon systems are still considered elusive and unstable materials, a number of nanostructures consisting of sp-carbon wires have been produced and characterized to date. In this short review, we present the main CAW synthesis techniques and stabilization strategies and we discuss the current status of the understanding of their structural, electronic and vibrational properties with particular attention to how these properties are related to one another. We focus on the use of vibrational spectroscopy to provide information on the structural and electronic properties of the system (e.g., determination of wire length). Moreover, by employing Raman spectroscopy and surface enhanced Raman scattering in combination with the support of first principles calculations, we show that a detailed understanding of the charge transfer between CAWs and metal nanoparticles may open the possibility to tune the electronic structure from alternating to equalized bonds. PMID:25821689

  13. Determination of mercury in carbon black by cold vapor atomic absorption spectrometry.

    PubMed

    Hepp, Nancy M

    2006-01-01

    Recently, a new color additive, D&C Black No. 2, a high-purity furnace black in the general category of carbon blacks, was listed as a color subject to batch certification by the U.S. Food and Drug Administration. A simple procedure was developed to determine mercury (Hg) in D&C Black No. 2, which is limited by specification to not more than 1 ppm Hg. The method uses partial acid digestion followed by cold vapor atomic absorption and was developed by modifying a method used for other color additives. The carbon black samples are treated with a mixture of nitric and hydrochloric acids and heated by microwave in sealed Teflon vessels. The resulting solutions, which are stable to Hg loss for at least 1 week, are diluted and analyzed for Hg using cold vapor atomic absorption spectrometry. Validation was performed by spiking carbon black samples with inorganic Hg (HgNO3) at levels from 0.1 to 1.5 microg/g, and by analyzing 2 standard reference materials. At the specification level of 1 ppm Hg (1 microg Hg/g), the 95% confidence interval was +/-0.01 ppm Hg (0.01 microg Hg/g). The method developed in this study gave good results for very difficult-to-analyze materials, such as coal standard reference materials and carbon black. By eliminating volatility and adsorption factors through the formation of HgCl4(-2) complexes, one can avoid using extremely hazardous acids such as HF and HClO4.

  14. Effect of carbon and alloying solute atoms on helium behaviors in α-Fe

    NASA Astrophysics Data System (ADS)

    Zhang, Yange; You, Yu-Wei; Xu, Yichun; Liu, C. S.; Chen, J. L.; Luo, G.-N.

    2017-02-01

    Helium bubbles could strongly degrade the mechanical properties of ferritic steels in fission and fusion systems. The formation of helium bubble is directly affected by the interactions between helium and the compositions in steels, such as solute atoms, carbon and irradiation defects. We thereby performed systematical first-principles calculations to investigate the interactions of solute-helium and carbon-solute-helium. It is found that substitutional helium is more attractive than interstitial helium to all the considered 3p, 4p, 5p and 6p solutes. The attraction between carbon and substitutional helium suggests the carbon-solute-helium complex can be formed stably. By examining the charge density difference and thermal stability, it is found that the ternary complex shows stronger attraction with He than that of solute-helium pair for some solutes (S, Se, In, Te, Pb and Bi) and the complex could existed in iron stably at 700 K. The present theoretical results may be helpful for exploring alloy additions to mitigate the formation of large helium bubbles.

  15. Cluster protein structures using recurrence quantification analysis on coordinates of alpha-carbon atoms of proteins

    NASA Astrophysics Data System (ADS)

    Zhou, Yu; Yu, Zu-Guo; Anh, Vo

    2007-08-01

    The 3-dimensional coordinates of alpha-carbon atoms of proteins are used to distinguish the protein structural classes based on recurrence quantification analysis (RQA). We consider two independent variables from RQA of coordinates of alpha-carbon atoms, %determ1 and %determ2, which were defined by Webber et al. [C.L. Webber Jr., A. Giuliani, J.P. Zbilut, A. Colosimo, Proteins Struct. Funct. Genet. 44 (2001) 292]. The variable %determ2 is used to define two new variables, %determ21 and %determ22. Then three variables %determ1, %determ21 and %determ22 are used to construct a 3-dimensional variable space. Each protein is represented by a point in this variable space. The points corresponding to proteins from the α, β, α+β and α/β structural classes position into different areas in this variable space. In order to give a quantitative assessment of our clustering on the selected proteins, Fisher's discriminant algorithm is used. Numerical results indicate that the discriminant accuracies are very high and satisfactory.

  16. Carbon-, sulfur-, and phosphorus-based charge transfer reactions in inductively coupled plasma-atomic emission spectrometry

    NASA Astrophysics Data System (ADS)

    Grindlay, Guillermo; Gras, Luis; Mora, Juan; de Loos-Vollebregt, Margaretha T. C.

    2016-01-01

    In this work, the influence of carbon-, sulfur-, and phosphorus-based charge transfer reactions on the emission signal of 34 elements (Ag, Al, As, Au, B, Ba, Be, Ca, Cd, Co, Cr, Cu, Fe, Ga, Hg, I, In, Ir, K, Li, Mg, Mn, Na, Ni, P, Pb, Pd, Pt, S, Sb, Se, Sr, Te, and Zn) in axially viewed inductively coupled plasma-atomic emission spectrometry has been investigated. To this end, atomic and ionic emission signals for diluted glycerol, sulfuric acid, and phosphoric acid solutions were registered and results were compared to those obtained for a 1% w w- 1 nitric acid solution. Experimental results show that the emission intensities of As, Se, and Te atomic lines are enhanced by charge transfer from carbon, sulfur, and phosphorus ions. Iodine and P atomic emission is enhanced by carbon- and sulfur-based charge transfer whereas the Hg atomic emission signal is enhanced only by carbon. Though signal enhancement due to charge transfer reactions is also expected for ionic emission lines of the above-mentioned elements, no experimental evidence has been found with the exception of Hg ionic lines operating carbon solutions. The effect of carbon, sulfur, and phosphorus charge transfer reactions on atomic emission depends on (i) wavelength characteristics. In general, signal enhancement is more pronounced for electronic transitions involving the highest upper energy levels; (ii) plasma experimental conditions. The use of robust conditions (i.e. high r.f. power and lower nebulizer gas flow rates) improves carbon, sulfur, and phosphorus ionization in the plasma and, hence, signal enhancement; and (iii) the presence of other concomitants (e.g. K or Ca). Easily ionizable elements reduce ionization in the plasma and consequently reduce signal enhancement due to charge transfer reactions.

  17. New bonding modes of carbon and heavier group 14 atoms Si-Pb.

    PubMed

    Frenking, Gernot; Tonner, Ralf; Klein, Susanne; Takagi, Nozomi; Shimizu, Takayazu; Krapp, Andreas; Pandey, Krishna K; Parameswaran, Pattiyil

    2014-07-21

    Recent theoretical studies are reviewed which show that the naked group 14 atoms E = C-Pb in the singlet (1)D state behave as bidentate Lewis acids that strongly bind two σ donor ligands L in the donor-acceptor complexes L→E←L. Tetrylones EL2 are divalent E(0) compounds which possess two lone pairs at E. The unique electronic structure of tetrylones (carbones, silylones, germylones, stannylones, plumbylones) clearly distinguishes them from tetrylenes ER2 (carbenes, silylenes, germylenes, stannylenes, plumbylenes) which have electron-sharing bonds R-E-R and only one lone pair at atom E. The different electronic structures of tetrylones and tetrylenes are revealed by charge- and energy decomposition analyses and they become obvious experimentally by a distinctively different chemical reactivity. The unusual structures and chemical behaviour of tetrylones EL2 can be understood in terms of the donor-acceptor interactions L→E←L. Tetrylones are potential donor ligands in main group compounds and transition metal complexes which are experimentally not yet known. The review also introduces theoretical studies of transition metal complexes [TM]-E which carry naked tetrele atoms E = C-Sn as ligands. The bonding analyses suggest that the group-14 atoms bind in the (3)P reference state to the transition metal in a combination of σ and π∥ electron-sharing bonds TM-E and π⊥ backdonation TM→E. The unique bonding situation of the tetrele complexes [TM]-E makes them suitable ligands in adducts with Lewis acids. Theoretical studies of [TM]-E→W(CO)5 predict that such species may becomes synthesized.

  18. Atomic-Layer-Deposition Functionalized Carbonized Mesoporous Wood Fiber for High Sulfur Loading Lithium Sulfur Batteries.

    PubMed

    Luo, Chao; Zhu, Hongli; Luo, Wei; Shen, Fei; Fan, Xiulin; Dai, Jiaqi; Liang, Yujia; Wang, Chunsheng; Hu, Liangbing

    2017-04-14

    Lithium-sulfur battery (LSB) as one of the most promising energy storage devices suffers from poor conductivity of sulfur and fast capacity decay triggered by the dissolution of polysulfides. In this work, functionalized carbonized mesoporous wood fiber (f-CMWF) is employed as a host to accommodate sulfur for the first time. Natural wood microfiber has unique hierarchical and mesoporous structure, which is well maintained after carbonization. With such a hierarchical mesoporous structure, a high sulfur loading of 76 wt% is achieved in CMWF electrodes. The pore size of CMWF is tunable by atomic layer deposition (ALD) of 5 nm Al2O3 coating to form the f-CMWF. Such a thin layer coating slightly decreases the sulfur loading to 70%, but remarkably promotes the cyclic stability of sulfur cathode, which delivers an initial capacity of 1115 mAh g-1, and maintains a reversible capacity of 859 mAh g-1 for 450 cycles, corresponding to a slow capacity decay rate of 0.046% per cycle. More importantly, natural wood microfiber is firstly used as a raw material for sulfur encapsulating. This work is also critical for using low cost and mesoporous biomass carbon as bi-functional scaffold for LSB.

  19. Conformal atomic layer deposition of alumina on millimeter tall, vertically-aligned carbon nanotube arrays.

    PubMed

    Stano, Kelly L; Carroll, Murphy; Padbury, Richard; McCord, Marian; Jur, Jesse S; Bradford, Philip D

    2014-11-12

    Atomic layer deposition (ALD) can be used to coat high aspect ratio and high surface area substrates with conformal and precisely controlled thin films. Vertically aligned arrays of multiwalled carbon nanotubes (MWCNTs) with lengths up to 1.5 mm were conformally coated with alumina from base to tip. The nucleation and growth behaviors of Al2O3 ALD precursors on the MWCNTs were studied as a function of CNT surface chemistry. CNT surfaces were modified through a series of post-treatments including pyrolytic carbon deposition, high temperature thermal annealing, and oxygen plasma functionalization. Conformal coatings were achieved where post-treatments resulted in increased defect density as well as the extent of functionalization, as characterized by X-ray photoelectron spectroscopy and Raman spectroscopy. Using thermogravimetric analysis, it was determined that MWCNTs treated with pyrolytic carbon and plasma functionalization prior to ALD coating were more stable to thermal oxidation than pristine ALD coated samples. Functionalized and ALD coated arrays had a compressive modulus more than two times higher than a pristine array coated for the same number of cycles. Cross-sectional energy dispersive X-ray spectroscopy confirmed that Al2O3 could be uniformly deposited through the entire thickness of the vertically aligned MWCNT array by manipulating sample orientation and mounting techniques. Following the ALD coating, the MWCNT arrays demonstrated hydrophilic wetting behavior and also exhibited foam-like recovery following compressive strain.

  20. Simple-Cubic Carbon Frameworks with Atomically Dispersed Iron Dopants toward High-Efficiency Oxygen Reduction.

    PubMed

    Wang, Biwei; Wang, Xinxia; Zou, Jinxiang; Yan, Yancui; Xie, Songhai; Hu, Guangzhi; Li, Yanguang; Dong, Angang

    2017-03-08

    Iron and nitrogen codoped carbons (Fe-N-C) have attracted increasingly greater attention as electrocatalysts for oxygen reduction reaction (ORR). Although challenging, the synthesis of Fe-N-C catalysts with highly dispersed and fully exposed active sites is of critical importance for improving the ORR activity. Here, we report a new type of graphitic Fe-N-C catalysts featuring numerous Fe single atoms anchored on a three-dimensional simple-cubic carbon framework. The Fe-N-C catalyst, derived from self-assembled Fe3O4 nanocube superlattices, was prepared by in situ ligand carbonization followed by acid etching and ammonia activation. Benefiting from its homogeneously dispersed and fully accessible active sites, highly graphitic nature, and enhanced mass transport, our Fe-N-C catalyst outperformed Pt/C and many previously reported Fe-N-C catalysts for ORR. Furthermore, when used for constructing the cathode for zinc-air batteries, our Fe-N-C catalyst exhibited current and power densities comparable to those of the state-of-the-art Pt/C catalyst.

  1. DFT study of Fe-Ni core-shell nanoparticles: Stability, catalytic activity, and interaction with carbon atom for single-walled carbon nanotube growth

    NASA Astrophysics Data System (ADS)

    Yang, Zhimin; Wang, Qiang; Shan, Xiaoye; Li, Wei-qi; Chen, Guang-hui; Zhu, Hongjun

    2015-02-01

    Metal catalysts play an important role in the nucleation and growth of single-walled carbon nanotubes (SWCNTs). It is essential for probing the nucleation and growth mechanism of SWCNTs to fundamentally understand the properties of the metal catalysts and their interaction with carbon species. In this study, we systematically studied the stability of 13- and 55-atom Fe and Fe-Ni core-shell particles as well as these particles interaction with the carbon atoms using the density functional theory calculations. Icosahedral 13- and 55-atom Fe-Ni core-shell bimetallic particles have higher stability than the corresponding monometallic Fe and Ni particles. Opposite charge transfer (or distribution) in these particles leads to the Fe surface-shell displays a positive charge, while the Ni surface-shell exhibits a negative charge. The opposite charge transfer would induce different chemical activities. Compared with the monometallic Fe and Ni particles, the core-shell bimetallic particles have weaker interaction with C atoms. More importantly, C atoms only prefer staying on the surface of the bimetallic particles. In contrast, C atoms prefer locating into the subsurface of the monometallic particles, which is more likely to form stable metal carbides. The difference of the mono- and bimetallic particles on this issue may result in different nucleation and growth mechanism of SWCNTs. Our findings provide useful insights for the design of bimetallic catalysts and a better understanding nucleation and growth mechanism of SWCNTs.

  2. Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice.

    PubMed

    Bondarenko, Natalya V; Nedolya, Anatoliy V

    2017-12-01

    The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in [Formula: see text] direction and after that in <222> direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation.The energy of the nanocluster was estimated at the different interatomic distances. As a result of simulation, the optimal interatomic distances of Fe-Ni-C nanocluster was chosen for the simulation, in which height of the potential barrier was maximal and face-centered cubic (FCC) nanocluster was the most stable.It is shown that there were three main positions of a nickel atom that significantly affected nanocluster's energy.The calculation results indicated that position of the carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of FCC nanocluster. On the other side, the potential barrier was smaller in the direction [Formula: see text] than in the direction <022>.This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster.

  3. FORMATION OF FORMALDEHYDE AND CARBON DIOXIDE ON AN ICY GRAIN ANALOG USING FAST HYDROGEN ATOMS

    SciTech Connect

    Madzunkov, S. M.; MacAskill, J. A.; Chutjian, A.; Darrach, M. R.; Vidali, G.; Shortt, B. J.

    2009-05-20

    Formaldehyde (H{sub 2}CO) and carbon dioxide (CO{sub 2}) were produced in collisions of a superthermal, 3 eV beam of H({sup 2}S) atoms with CO molecules adsorbed on a gold surface at 4.8 K. The reaction-generated products were detected and analyzed using the techniques of temperature programmed desorption (TPD), quadrupole mass spectrometry, and a novel application of the Metropolis algorithm, random-walk procedure to identify the unique fractionation patterns of H{sub 2}CO and CO{sub 2} from the patterns of other species such as N{sub 2}, CO, and H{sub 2}O embedded in the CO blanket and devolved in the TPD/mass spectrometry process. Reaction sequences are given to account for the formation of H{sub 2}CO and CO{sub 2}.

  4. Electrochemical behavior of adrenaline at the carbon atom wire modified electrode

    NASA Astrophysics Data System (ADS)

    Xue, Kuan-Hong; Liu, Jia-Mei; Wei, Ri-Bing; Chen, Shao-Peng

    2006-09-01

    Electrochemical behavior of adrenaline at an electrode modified by carbon atom wires (CAWs), a new material, was investigated by cyclic voltammetry combined with UV-vis spectrometry, and forced convection method. As to the electrochemical response of redox of adrenaline/adrenalinequinone couple in 0.50 M H 2SO 4, at a nitric acid treated CAW modified electrode, the anodic and cathodic peak potentials Epa and Epc shifted by 87 mV negatively and 139 mV in the positive direction, respectively, and standard heterogeneous rate constant k0 increased by 16 times compared to the corresponding bare electrode, indicating the extraordinary activity of CAWs in electrocatalysis for the process.

  5. Ultra-low loading Pt nanocatalysts prepared by atomic layer deposition on carbon aerogels

    SciTech Connect

    King, J S; Wittstock, A; Biener, J; Kucheyev, S O; Wang, Y M; Baumann, T F; Giri, S; Hamza, A V; Baeumer, M; Bent, S F

    2008-04-21

    Using atomic layer deposition (ALD), we show that Pt nanoparticles can be deposited on the inner surfaces of carbon aerogels (CA). The resultant Pt-loaded materials exhibit high catalytic activity for the oxidation of CO even at loading levels as low as {approx}0.05 mg Pt/cm{sup 2}. We observe a conversion efficiency of nearly 100% in the temperatures range 150-250 C, and the total conversion rate seems to be only limited by the thermal stability of our CA support in ambient oxygen. Our ALD approach described here is universal in nature, and can be applied to the design of new catalytic materials for a variety of applications, including fuel cells, hydrogen storage, pollution control, green chemistry, and liquid fuel production.

  6. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes

    PubMed Central

    Yazdani, Nuri; Chawla, Vipin; Edwards, Eve; Wood, Vanessa

    2014-01-01

    Summary Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT) arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD). Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays. PMID:24778944

  7. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes.

    PubMed

    Yazdani, Nuri; Chawla, Vipin; Edwards, Eve; Wood, Vanessa; Park, Hyung Gyu; Utke, Ivo

    2014-01-01

    Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT) arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD). Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays.

  8. Carbon nanotube modified probes for stable and high sensitivity conductive atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Slattery, Ashley D.; Shearer, Cameron J.; Gibson, Christopher T.; Shapter, Joseph G.; Lewis, David A.; Stapleton, Andrew J.

    2016-11-01

    Conductive atomic force microscopy (C-AFM) is used to characterise the nanoscale electrical properties of many conducting and semiconducting materials. We investigate the effect of single walled carbon nanotube (SWCNT) modification of commercial Pt/Ir cantilevers on the sensitivity and image stability during C-AFM imaging. Pt/Ir cantilevers were modified with small bundles of SWCNTs via a manual attachment procedure and secured with a conductive platinum pad. AFM images of topography and current were collected from heterogeneous polymer and nanomaterial samples using both standard and SWCNT modified cantilevers. Typically, achieving a good current image comes at the cost of reduced feedback stability. In part, this is due to electrostatic interaction and increased tip wear upon applying a bias between the tip and the sample. The SWCNT modified tips displayed superior current sensitivity and feedback stability which, combined with superior wear resistance of SWCNTs, is a significant advancement for C-AFM.

  9. Single-walled carbon nanotubes coated with ZnO by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Pal, Partha P.; Gilshteyn, Evgenia; Jiang, Hua; Timmermans, Marina; Kaskela, Antti; Tolochko, Oleg V.; Kurochkin, Alexey V.; Karppinen, Maarit; Nisula, Mikko; Kauppinen, Esko I.; Nasibulin, Albert G.

    2016-12-01

    The possibility of ZnO deposition on the surface of single-walled carbon nanotubes (SWCNTs) with the help of an atomic layer deposition (ALD) technique was successfully demonstrated. The utilization of pristine SWCNTs as a support resulted in a non-uniform deposition of ZnO in the form of nanoparticles. To achieve uniform ZnO coating, the SWCNTs first needed to be functionalized by treating the samples in a controlled ozone atmosphere. The uniformly ZnO coated SWCNTs were used to fabricate UV sensing devices. An UV irradiation of the ZnO coated samples turned them from hydrophobic to hydrophilic behaviour. Furthermore, thin films of the ZnO coated SWCNTs allowed us switch p-type field effect transistors made of pristine SWCNTs to have ambipolar characteristics.

  10. Influence of Helium Atoms Absorption on the Emission Properties of Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Umaev, S. M.; Levchenko, A. A.; Kolesnikov, N. N.; Filatov, S. V.

    2017-04-01

    We investigated the emission properties of charge sources based on carbon nanotubes prepared by arc discharge deposition of nanotubes onto a flat copper substrate (Borisenko et al. in Instrum Exp Tech 57(6):755, 2014; Low Temp Phys 41(7):567, 2015). The charge sources were submerged into superfluid helium at temperature T=1.3 K. The collector fixed above the charge source at a distance of 0.3 mm was connected to an electrometer. The current of charges was measured by the electrometer when a high voltage was applied to the charge source. In the originally prepared source, the emission of charges (electrons) on the level of 10^{-10}A is observed at a negative voltage above U=80 V and increases with increasing voltage. If the source of charge was kept in liquid helium for 15 h, the current-voltage characteristic changed significantly. The current of charges on the same level of 10^{-10} A was registered at a voltage of U=150 V. Extraction of gases from the source placed in a vacuum chamber at room temperature for 48 h leads to the complete recovery of the emission properties. One can assume that the degradation of the emission properties of the sources is associated with the adsorption of helium atoms by carbon nanotubes at low temperatures. We did not observe any degradation of the emission properties of the charge sources in the case of positive charges injection into superfluid helium.

  11. Boosting the local anodic oxidation of silicon through carbon nanofiber atomic force microscopy probes.

    PubMed

    Rius, Gemma; Lorenzoni, Matteo; Matsui, Soichiro; Tanemura, Masaki; Perez-Murano, Francesc

    2015-01-01

    Many nanofabrication methods based on scanning probe microscopy have been developed during the last decades. Local anodic oxidation (LAO) is one of such methods: Upon application of an electric field between tip and surface under ambient conditions, oxide patterning with nanometer-scale resolution can be performed with good control of dimensions and placement. LAO through the non-contact mode of atomic force microscopy (AFM) has proven to yield a better resolution and tip preservation than the contact mode and it can be effectively performed in the dynamic mode of AFM. The tip plays a crucial role for the LAO-AFM, because it regulates the minimum feature size and the electric field. For instance, the feasibility of carbon nanotube (CNT)-functionalized tips showed great promise for LAO-AFM, yet, the fabrication of CNT tips presents difficulties. Here, we explore the use of a carbon nanofiber (CNF) as the tip apex of AFM probes for the application of LAO on silicon substrates in the AFM amplitude modulation dynamic mode of operation. We show the good performance of CNF-AFM probes in terms of resolution and reproducibility, as well as demonstration that the CNF apex provides enhanced conditions in terms of field-induced, chemical process efficiency.

  12. Boosting the local anodic oxidation of silicon through carbon nanofiber atomic force microscopy probes

    PubMed Central

    Lorenzoni, Matteo; Matsui, Soichiro; Tanemura, Masaki; Perez-Murano, Francesc

    2015-01-01

    Summary Many nanofabrication methods based on scanning probe microscopy have been developed during the last decades. Local anodic oxidation (LAO) is one of such methods: Upon application of an electric field between tip and surface under ambient conditions, oxide patterning with nanometer-scale resolution can be performed with good control of dimensions and placement. LAO through the non-contact mode of atomic force microscopy (AFM) has proven to yield a better resolution and tip preservation than the contact mode and it can be effectively performed in the dynamic mode of AFM. The tip plays a crucial role for the LAO-AFM, because it regulates the minimum feature size and the electric field. For instance, the feasibility of carbon nanotube (CNT)-functionalized tips showed great promise for LAO-AFM, yet, the fabrication of CNT tips presents difficulties. Here, we explore the use of a carbon nanofiber (CNF) as the tip apex of AFM probes for the application of LAO on silicon substrates in the AFM amplitude modulation dynamic mode of operation. We show the good performance of CNF-AFM probes in terms of resolution and reproducibility, as well as demonstration that the CNF apex provides enhanced conditions in terms of field-induced, chemical process efficiency. PMID:25671165

  13. In vitro comparison of the hemocompatibility of diamond-like carbon and carbon nitride coatings with different atomic percentages of N.

    PubMed

    Zhao, Mengli; Li, Dejun; Zhang, Yiteng; Guo, Meixian; Deng, Xiangyun; Gu, Hanqing; Wan, Rongxin

    2012-04-01

    Carbon nitride (CN( x )) and diamond-like carbon (DLC) coatings were prepared by dc magnetron sputtering at room temperature. Different partial pressures of N(2) were used to synthesize CN( x ) to evaluate the relationship between the atomic percentage of nitrogen and hemocompatibility. Auger electron spectroscopy and atomic force microscopy indicated atomic percentages of N of 0.12 and 0.22 and that the CN( x ) coatings were smooth. An in vitro study of the hemocompatibility of the coatings revealed that both CN( x ) coatings had better anticoagulant properties and lower platelet adhesion than DLC. Compared with CN(0.12), the CN(0.22) coating showed longer dynamic clotting time (about 42 min), static clotting time (23.6 min) and recalcification time (45.6 s), as well as lower platelet adhesion (102 cells μm(-2)), aggregation, and activation. The presence of nitrogen in the CN( x ) coatings induced their enhanced hemocompatibility compared with DLC.

  14. Studies of single walled carbon nanotubes for biomedical, mechanical and electrical applications using atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Lahiji, Roya Roientan

    The promise of carbon nanotubes to provide high-strength composites implies that carbon nanotubes might find widespread use throughout the world, implying that humans everywhere will be exposed to carbon nanotube-containing materials. In order to study what effects if any carbon nanotubes might have on the function of living cells, we have studied the association of single stranded DNA (ssDNA) with single wall carbon nanotubes (SWCNTs) as a first step toward understanding the interaction of SWCNTs with living matter. Studies have been performed on both as-received and chemically oxidized SWCNTs to better understand the preferential association of ssDNA with SWCNTs. Samples of T30 ssDNA:SWCNT were examined under ambient conditions using non-contact Atomic Force Microscopy (AFM)) techniques. AFM images of well-dispersed, as-received SWCNTs revealed isolated features on the SWCNT that are 1.4 to 2.8 nm higher than the bare SWCNT itself. X-ray Photoemission Spectroscopy (XPS) confirmed these features to be T30 ssDNA in nature. Chemically oxidizing SWCNTs before dispersion by sonication is found to be an effective way to increase the number of T30 ssDNA features. A series of experiments showed that free radical scavengers such as ascorbic acid and trolox can effectively prevent the conjugation of ssDNA to SWCNTs, suggesting a significant role of free radicals in this association. Also hybridization of the complimentary ssDNA sequences showed the covalent nature of this association. These results are important to understanding the precise mechanism of ssDNA:SWCNT association and provide valuable information for future use in electronics, biosensors and as a possible drug carrier into individual cells. If SWCNTs are used in biosensor or circuit design applications then it is important to note how much energy can be stored in a SWCNT based on its shape and configuration before a permanent damage is introduced to it. Therefore a study has been done on bending SWCNTs into

  15. Surface modification of nitrogen-doped carbon nanotubes by ozone via atomic layer deposition

    SciTech Connect

    Lushington, Andrew; Liu, Jian; Tang, Yongji; Li, Ruying; Sun, Xueliang

    2014-01-15

    The use of ozone as an oxidizing agent for atomic layer deposition (ALD) processes is rapidly growing due to its strong oxidizing capabilities. However, the effect of ozone on nanostructured substrates such as nitrogen-doped multiwalled carbon nanotubes (NCNTs) and pristine multiwalled carbon nanotubes (PCNTs) are not very well understood and may provide an avenue toward functionalizing the carbon nanotube surface prior to deposition. The effects of ALD ozone treatment on NCNTs and PCNTs using 10 wt. % ozone at temperatures of 150, 250, and 300 °C are studied. The effect of ozone pulse time and ALD cycle number on NCNTs and PCNTs was also investigated. Morphological changes to the substrate were observed by scanning electron microscopy and high resolution transmission electron microscopy. Brunauer-Emmett-Teller measurements were also conducted to determine surface area, pore size, and pore size distribution following ozone treatment. The graphitic nature of both NCNTs and PCNTs was determined using Raman analysis while x-ray photoelectron spectroscopy (XPS) was employed to probe the chemical nature of NCNTs. It was found that O{sub 3} attack occurs preferentially to the outermost geometric surface of NCNTs. Our research also revealed that the deleterious effects of ozone are found only on NCNTs while little or no damage occurs on PCNTs. Furthermore, XPS analysis indicated that ALD ozone treatment on NCNTs, at elevated temperatures, results in loss of nitrogen content. Our studies demonstrate that ALD ozone treatment is an effective avenue toward creating low nitrogen content, defect rich substrates for use in electrochemical applications and ALD of various metal/metal oxides.

  16. Dynamics of carbon-hydrogen and carbon-methyl exchanges in the collision of {sup 3}P atomic carbon with propene

    SciTech Connect

    Lee, Shih-Huang Chen, Wei-Kan; Chin, Chih-Hao; Huang, Wen-Jian

    2013-11-07

    We investigated the dynamics of the reaction of {sup 3}P atomic carbon with propene (C{sub 3}H{sub 6}) at reactant collision energy 3.8 kcal mol{sup −1} in a crossed molecular-beam apparatus using synchrotron vacuum-ultraviolet ionization. Products C{sub 4}H{sub 5}, C{sub 4}H{sub 4}, C{sub 3}H{sub 3}, and CH{sub 3} were observed and attributed to exit channels C{sub 4}H{sub 5} + H, C{sub 4}H{sub 4} + 2H, and C{sub 3}H{sub 3} + CH{sub 3}; their translational-energy distributions and angular distributions were derived from the measurements of product time-of-flight spectra. Following the addition of a {sup 3}P carbon atom to the C=C bond of propene, cyclic complex c-H{sub 2}C(C)CHCH{sub 3} undergoes two separate stereoisomerization mechanisms to form intermediates E- and Z-H{sub 2}CCCHCH{sub 3}. Both the isomers of H{sub 2}CCCHCH{sub 3} in turns decompose to C{sub 4}H{sub 5} + H and C{sub 3}H{sub 3} + CH{sub 3}. A portion of C{sub 4}H{sub 5} that has enough internal energy further decomposes to C{sub 4}H{sub 4} + H. The three exit channels C{sub 4}H{sub 5} + H, C{sub 4}H{sub 4} + 2H, and C{sub 3}H{sub 3} + CH{sub 3} have average translational energy releases 13.5, 3.2, and 15.2 kcal mol{sup −1}, respectively, corresponding to fractions 0.26, 0.41, and 0.26 of available energy deposited to the translational degrees of freedom. The H-loss and 2H-loss channels have nearly isotropic angular distributions with a slight preference at the forward direction particularly for the 2H-loss channel. In contrast, the CH{sub 3}-loss channel has a forward and backward peaked angular distribution with an enhancement at the forward direction. Comparisons with reactions of {sup 3}P carbon atoms with ethene, vinyl fluoride, and vinyl chloride are stated.

  17. In situ observation of atomic hydrogen etching on diamond-like carbon films produced by pulsed laser deposition

    NASA Astrophysics Data System (ADS)

    Cheng, C.-L.; Chia, C.-T.; Chiu, C.-C.; Wu, C.-C.; Cheng, H.-F.; Lin, I.-N.

    2001-04-01

    Atomic hydrogen etching on the pulsed laser deposited (PLD) diamond-like carbon (DLC) films were examined in situ by using Raman spectroscopy. Thermal annealing of the as-prepared DLC films was found to alter the D-band (˜1355 cm -1) and G-band (˜1582 cm -1) from unresolved features at room temperature to clearly separated bands at above 500°C, indicating graphitization of the films. The presence of atomic hydrogen retards graphitization at temperatures lower than 500°C, presumably because reactive atomic hydrogen formed sp 3-bonding carbons which prevented graphitization at below 500°C, while at above 500°C, the hydrogen etches away disordered structure of the DLC film as the intensity changes of the D-bands demonstrate.

  18. Activation of extended red emission photoluminescence in carbon solids by exposure to atomic hydrogen and UV radiation

    NASA Technical Reports Server (NTRS)

    Furton, Douglas G.; Witt, Adolf N.

    1993-01-01

    We report on new laboratory results which relate directly to the observation of strongly enhanced extended red emission (ERE) by interstellar dust in H2 photodissociation zones. The ERE has been attributed to photoluminescence by hydrogenated amorphous carbon (HAC). We are demonstrating that exposure to thermally dissociated atomic hydrogen will restore the photoluminescence efficiency of previously annealed HAC. Also, pure amorphous carbon (AC), not previously photoluminescent, can be induced to photoluminesce by exposure to atomic hydrogen. This conversion of AC into HAC is greatly enhanced by the presence of UV irradiation. The presence of dense, warm atomic hydrogen and a strong UV radiation field are characteristic environmental properties of H2 dissociation zones. Our results lend strong support to the HAC photoluminescence explanation for ERE.

  19. The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies

    NASA Astrophysics Data System (ADS)

    Hawelek, L.; Brodka, A.; Dore, J. C.; Honkimaki, V.; Burian, A.

    2013-11-01

    The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp3 defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

  20. Prismatic modifications of single-walled carbon nanotubes and their electronic properties: Regular adsorption of fluorine atoms on graphene surfaces of nanotubes

    NASA Astrophysics Data System (ADS)

    Tomilin, O. B.; Stankevich, I. V.; Muryumin, E. E.; Lesin, S. A.; Syrkina, N. P.

    2011-01-01

    The regular adsorption of fluorine atoms on surfaces of single-walled carbon nanotubes along their axes can lead to a modification of cylindrical carbon cores of these single-walled carbon nanotubes to carbon cores that have a nearly prismatic shape (prismatic modification). In faces of these modified single-walled carbon nanotubes, there can arise quasi-one-dimensional isolated carbon conjugated subsystems (tracks) with different structures. It has been established that the main characteristics of the single-walled carbon nanotubes thus modified are rather close to the corresponding characteristics of the related isostructural polymer conjugated systems (such as cis-polyenes, polyphenylenes, poly(periacenes), or polyphenantrenes). Fragments of model nanotubes of the ( n, n) and ( n, 0) types that contain up to 360 carbon atoms and their derivatives doped with fluorine atoms have been calculated using the semiempirical parametric method 3.

  1. Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations.

    PubMed

    Xia, Shu-Hua; Xie, Bin-Bin; Fang, Qiu; Cui, Ganglong; Thiel, Walter

    2015-04-21

    Excited-state intramolecular proton transfer (ESIPT) between two highly electronegative atoms, for example, oxygen and nitrogen, has been intensely studied experimentally and computationally, whereas there has been much less theoretical work on ESIPT to other atoms such as carbon. We have employed CASSCF, MS-CASPT2, RI-ADC(2), OM2/MRCI, DFT, and TDDFT methods to study the mechanistic photochemistry of 2-phenylphenol, for which such an ESIPT has been observed experimentally. According to static electronic structure calculations, irradiation of 2-phenylphenol populates the bright S1 state, which has a rather flat potential in the Franck-Condon region (with a shallow enol minimum at the CASSCF level) and may undergo an essentially barrierless ESIPT to the more stable S1 keto species. There are two S1/S0 conical intersections that mediate relaxation to the ground state, one in the enol region and one in the keto region, with the latter one substantially lower in energy. After S1 → S0 internal conversion, the transient keto species can return back to the S0 enol structure via reverse ground-state hydrogen transfer in a facile tautomerization. This mechanistic scenario is verified by OM2/MRCI-based fewest-switches surface-hopping simulations that provide detailed dynamic information. In these trajectories, ESIPT is complete within 118 fs; the corresponding S1 excited-state lifetime is computed to be 373 fs in vacuum. Most of the trajectories decay to the ground state via the S1/S0 conical intersection in the keto region (67%), and the remaining ones via the enol region (33%). The combination of static electronic structure computations and nonadiabatic dynamics simulations is expected to be generally useful for understanding the mechanistic photophysics and photochemistry of molecules with intramolecular hydrogen bonds.

  2. Distribution of carbonate-rock aquifers and the potential for their development, southern Nevada and adjacent parts of California, Arizona, and Utah

    USGS Publications Warehouse

    Dettinger, M.D.; Harrill, J.R.; Schmidt, D.L.; Hess, J.W.

    1995-01-01

    In 1985, the State of Nevada entered into a cooperative effort with the U.S. Department of the Interior to study and test the State's carbonate- rock aquifers. The studies were focused on southern Nevada and were intended to address the following concerns: Where is water potentially available in the aquifers?; How much water potentially can bewithdrawn from aquifers?; and What effects might result from development of the aquifers? The studies included basic-data collection, geologic mapping, geophysical and geochemical analyses, well drilling, and aquifer testing. The studies showed that the carbonate rocks are continuous and extensive enough to form regional aquifer systems only beneath thecentral third of the region. About 130,000 acre-feet per year of ground water flows through all the aquifers in this corridor (carbonate and noncarbonate), and about 77,000 acre-feet per year discharges directly from the carbonate-rock aquifers at regional springs in southern Nevada or at discharge areas in Death Valley, California. A larger volume of water -as much as 6 million acre-feet in the upper 100 feet alone-is stored in the rocks. Once depleted, however, that resource would be replenished by natural processes only very slowly. Ultimately, long-term development of the carbonate-rock aquifers would result in depletion of stored water, or in the capture of water that otherwise would discharge from the aquifers of southern Nevada and vicinity, or both. In manyplaces, development might extract water from both carbonate-rock and basin-fill aquifers. Possible effects of developing the carbonate-rock aquifers include declining water levels, decreasing springflow rates, drying up of some streams, playas, and meadows, and changing water quality. Specific impacts would depend upon the magnitude and length of development and site-specific conditions around the areas where the water is withdrawn. Confidence in predictions of the potential effects ofdevelopment of the carbonate

  3. ALMA observations of atomic carbon in z ∼ 4 dusty star-forming galaxies

    NASA Astrophysics Data System (ADS)

    Bothwell, M. S.; Aguirre, J. E.; Aravena, M.; Bethermin, M.; Bisbas, T. G.; Chapman, S. C.; De Breuck, C.; Gonzalez, A. H.; Greve, T. R.; Hezaveh, Y.; Ma, J.; Malkan, M.; Marrone, D. P.; Murphy, E. J.; Spilker, J. S.; Strandet, M.; Vieira, J. D.; Weiß, A.

    2017-04-01

    We present Atacama Large Millimeter Array [C I](1 - 0) (rest frequency 492 GHz) observations for a sample of 13 strongly lensed dusty star-forming galaxies (DSFGs) originally discovered at 1.4 mm in a blank-field survey by the South Pole Telescope (SPT). We compare these new data with available [C I] observations from the literature, allowing a study of the interstellar medium (ISM) properties of ∼30 extreme DSFGs spanning a redshift range 2 < z < 5. Using the [C I] line as a tracer of the molecular ISM, we find a mean molecular gas mass for SPT-DSFGs of 6.6 × 1010 M⊙. This is in tension with gas masses derived via low-J 12CO and dust masses; bringing the estimates into accordance requires either (a) an elevated CO-to-H2 conversion factor for our sample of αCO ∼ 2.5 and a gas-to-dust ratio ∼200, or (b) an high carbon abundance X_{C I} ˜ 7× 10^{-5}. Using observations of a range of additional atomic and molecular lines (including [C I], [C II]and multiple transitions of CO), we use a modern photodissociation region code (3D-PDR) to assess the physical conditions (including the density, UV radiation field strength and gas temperature) within the ISM of the DSFGs in our sample. We find that the ISM within our DSFGs is characterized by dense gas permeated by strong UV fields. We note that previous efforts to characterize photodissociation region regions in DSFGs may have significantly under-estimated the density of the ISM. Combined, our analysis suggests that the ISM of extreme dusty starbursts at high redshift consists of dense, carbon-rich gas not directly comparable to the ISM of starbursts in the local Universe.

  4. Direct determination and speciation of mercury compounds in environmental and biological samples by carbon bed atomic absorption spectroscopy

    SciTech Connect

    Skelly, E.M.

    1982-01-01

    A method was developed for the direct determination of mercury in water and biological samples using a unique carbon bed atomizer for atomic absorption spectroscopy. The method avoided sources of error such as loss of volatile mercury during sample digestion and contamination of samples through added reagents by eliminating sample pretreatment steps. The design of the atomizer allowed use of the 184.9 nm mercury resonance line in the vacuum ultraviolet region, which increased sensitivity over the commonly used spin-forbidden 253.7 nm line. The carbon bed atomizer method was applied to a study of mercury concentrations in water, hair, sweat, urine, blood, breath and saliva samples from a non-occupationally exposed population. Data were collected on the average concentration, the range and distribution of mercury in the samples. Data were also collected illustrating individual variations in mercury concentrations with time. Concentrations of mercury found were significantly higher than values reported in the literature for a ''normal'' population. This is attributed to the increased accuracy gained by eliminating pretreatment steps and increasing atomization efficiency. Absorption traces were obtained for various solutions of pure and complexed mercury compounds. Absorption traces of biological fluids were also obtained. Differences were observed in the absorption-temperatures traces of various compounds. The utility of this technique for studying complexation was demonstrated.

  5. Sub-5 nm nanostructures fabricated by atomic layer deposition using a carbon nanotube template

    NASA Astrophysics Data System (ADS)

    Woo, Ju Yeon; Han, Hyo; Kim, Ji Weon; Lee, Seung-Mo; Ha, Jeong Sook; Shim, Joon Hyung; Han, Chang-Soo

    2016-07-01

    The fabrication of nanostructures having diameters of sub-5 nm is very a important issue for bottom-up nanofabrication of nanoscale devices. In this work, we report a highly controllable method to create sub-5 nm nano-trenches and nanowires by combining area-selective atomic layer deposition (ALD) with single-walled carbon nanotubes (SWNTs) as templates. Alumina nano-trenches having a depth of 2.6 ∼ 3.0 nm and SiO2 nano-trenches having a depth of 1.9 ∼ 2.2 nm fully guided by the SWNTs have been formed on SiO2/Si substrate. Through infilling ZnO material by ALD in alumina nano-trenches, well-defined ZnO nanowires having a thickness of 3.1 ∼ 3.3 nm have been fabricated. In order to improve the electrical properties of ZnO nanowires, as-fabricated ZnO nanowires by ALD were annealed at 350 °C in air for 60 min. As a result, we successfully demonstrated that as-synthesized ZnO nanowire using a specific template can be made for various high-density resistive components in the nanoelectronics industry.

  6. Atomic-force-microscopy nanowriting on ultrathin tetrahedral amorphous carbon films

    NASA Astrophysics Data System (ADS)

    Pivovarov, Pavel A.; Zavedeev, Evgeny V.; Frolov, Vadim D.; Roch, Teja; Scheibe, Hans-Joachim; Pimenov, Sergei M.

    2016-11-01

    We report the atomic-force-microscopy (AFM)-based nanolithography writing of surface patterns on ultrathin (<100 nm thick) ta-C films in ambient air and following contact-mode AFM reading of nanoscale topography, nanofriction properties, and local electrical conductivity of the produced nanopatterns. AFM writing of various patterns such as single nanospots, linear nanostructures, and raster images (`nanoletters') is demonstrated, depending on the magnitude and duration of the voltage pulses applied between the ta-C film and conductive probe, and the relative humidity of ambient air. It is found that the AFM tip-assisted nanowriting process occurring under (1) the presence of adsorbed water layers on the ta-C surface, (2) the applied voltage of >4 V, and (3) the contact pressures in the GPa range results in the formation of a novel carbon phase in a nm-thick surface layer characterized by the lower density, lower mechanical strength, lower electrical conductivity, and increased nanofriction as compared to the original film. The structure of the tip-modified nm-thick layer on the ta-C film is assumed to be a structure of graphite oxide which can be further modified in the presence of water under high contact pressures.

  7. Study of adhesion of vertically aligned carbon nanotubes to a substrate by atomic-force microscopy

    NASA Astrophysics Data System (ADS)

    Ageev, O. A.; Blinov, Yu. F.; Il'ina, M. V.; Il'in, O. I.; Smirnov, V. A.; Tsukanova, O. G.

    2016-02-01

    The adhesion to a substrate of vertically aligned carbon nanotubes (VA CNT) produced by plasmaenhanced chemical vapor deposition has been experimentally studied by atomic-force microscopy in the current spectroscopy mode. The longitudinal deformation of VA CNT by applying an external electric field has been simulated. Based on the results, a technique of determining VA CNT adhesion to a substrate has been developed that is used to measure the adhesion strength of connecting VA CNT to a substrate. The adhesion to a substrate of VA CNT 70-120 nm in diameter varies from 0.55 to 1.19 mJ/m2, and the adhesion force from 92.5 to 226.1 nN. When applying a mechanical load, the adhesion strength of the connecting VA CNT to a substrate is 714.1 ± 138.4 MPa, and the corresponding detachment force increases from 1.93 to 10.33 μN with an increase in the VA CNT diameter. As an external electric field is applied, the adhesion strength is almost doubled and is 1.43 ± 0.29 GPa, and the corresponding detachment force is changed from 3.83 to 20.02 μN. The results can be used in the design of technological processes of formation of emission structures, VA CNT-based elements for vacuum microelectronics and micro- and nanosystem engineering, and also the methods of probe nanodiagnostics of VA CNT.

  8. Controlled manipulation of flexible carbon nanotubes through shape-dependent pushing by atomic force microscopy.

    PubMed

    Yang, Seung-Cheol; Qian, Xiaoping

    2013-09-17

    A systematic approach to manipulating flexible carbon nanotubes (CNTs) has been developed on the basis of atomic force microscope (AFM) based pushing. Pushing CNTs enables efficient transport and precise location of individual CNTs. A key issue for pushing CNTs is preventing defective distortion in repetitive bending and unbending deformation. The approach presented here controls lateral movement of an AFM tip to bend CNTs without permanent distortion. The approach investigates possible defects caused by tensile strain of the outer tube under uniform bending and radial distortion by kinking. Using the continuum beam model and experimental bending tests, dependency of maximum bending strain on the length of bent CNTs and radial distortion on bending angles at a bent point have been demonstrated. Individual CNTs are manipulated by limiting the length of bent CNTs and the bending angle. In our approach, multiwalled CNTs with 5-15 nm diameter subjected to bending deformation produce no outer tube breakage under uniform bending and reversible radial deformation with bending angles less than 110°. The lateral tip movement is determined by a simple geometric model that relies on the shape of multiwalled CNTs. The model effectively controls deforming CNT length and bending angle for given CNT shape. Experimental results demonstrate successful manipulation of randomly dispersed CNTs without visual defects. This approach to pushing can be extended to develop a wide range of CNT based nanodevice applications.

  9. The CH + CO reaction: Rate coefficient for carbon atom exchange at 294 K

    SciTech Connect

    Anderson, S.M.; McCurdy, K.E.; Kolb, C.E. )

    1989-02-09

    A fast-flow reactor equipped with isotope-specific laser-excited fluorescence detection of CH radicals has been used to study carbon atom exchange in the reaction between CH and CO at 294 K and 2 Torr of total pressure. The rate coefficient for exchange, k{sub 3} = (2.1 {times} 0.3) {times} 10{sup {minus}12} cm{sup 3} s{sup {minus}1}, is about an order of magnitude larger than the bimolecular rate for the addition reaction, k{sub 2} = (2.7 {plus minus} 0.4) {times} 10{sup {minus}13}. High-pressure limiting bimolecular and low-pressure termolecular recombination rate coefficients of 1.1 {times} 10{sup {minus}10} cm{sup 3} s{sup {minus}1} and 4.9 {times} 10{sup {minus}30} cm{sup 6} s{sup {minus}1} are derived. The results are discussed in the context of previous work on the title reaction and on the chemistry of singlet CH{sub 2}.

  10. Atomic layer deposition of aluminum oxide films for carbon nanotube network transistor passivation.

    PubMed

    Grigoras, Kestutis; Zavodchikova, Marina Y; Nasibulin, Albert G; Kauppinen, Esko I; Ermolov, Vladimir; Franssila, Sami

    2011-10-01

    Ultra-thin (2-5 nm thick) aluminum oxide layers were grown on non-functionalized individual single walled carbon nanotubes (SWCNT) and their bundles by atomic layer deposition (ALD) technique in order to investigate the mechanism of the coating process. Transmission electron microscopy (TEM) was used to examine the uniformity and conformality of the coatings grown at different temperatures (80 degrees C or 220 degrees C) and with different precursors for oxidation (water and ozone). We found that bundles of SWCNTs were coated continuously, but at the same time, bare individual nanotubes remained uncoated. The successful coating of bundles was explained by the formation of interstitial pores between the individual SWCNTs constituting the bundle, where the precursor molecules can adhere, initiating the layer growth. Thicker alumina layers (20-35 nm thick) were used for the coating of bottom-gated SWCNT-network based field effect transistors (FETs). ALD layers, grown at different conditions, were found to influence the performance of the SWCNT-network FETs: low temperature ALD layers caused the ambipolarity of the channel and pronounced n-type conduction, whereas high temperature ALD processes resulted in hysteresis suppression in the transfer characteristics of the SWCNT transistors and preserved p-type conduction. Fixed charges in the ALD layer have been considered as the main factor influencing the conduction change of the SWCNT network based transistors.

  11. Atomic Force Microscopy of DNA-wrapped Single-walled Carbon Nanotubes in Aqueous Solution.

    PubMed

    Hayashida, Takuya; Umemura, Kazuo

    2016-07-01

    We evaluated hybrids of DNA and single-walled carbon nanotubes (SWNTs) in aqueous solution and in air using atomic force microscopy (AFM). Although intensive AFM observations of these hybrids were previously carried out for samples in air, this is the first report on AFM observations of these hybrids in solution. As expected, diameters of DNA-SWNT hybrids dramatically increased in tris(hydroxymethyl)aminomethane-ethylenediaminetetraacetic acid (TE) buffer solution. The data suggest that DNA molecules maintain their structures even on the SWNT surfaces. Furthermore, we simultaneously observed single DNA-SWNT hybrids using three different AFM modes in air and in the TE buffer solution. Height value of the hybrids was largest in the solution, and lowest for the mode that repulsive force is expected in air. For the bare SWNT molecules, height differences among the three AFM modes were much lower than those of the DNA-SWNT hybrids. DNA molecules adsorbed on SWNT surfaces flexibly changed their morphology as well as DNA molecules on flat surfaces such as mica. This is hopeful results for biological applications of DNA-SWNT hybrids. In addition, our results revealed the importance of the single-molecule approach to evaluate DNA structures on SWNT surfaces.

  12. Quantitative Conductive Atomic Force Microscopy on Single-Walled Carbon Nanotube-Based Polymer Composites.

    PubMed

    Bârsan, Oana A; Hoffmann, Günter G; van der Ven, Leendert G J; de With, Gijsbertus

    2016-08-03

    Conductive atomic force microscopy (C-AFM) is a valuable technique for correlating the electrical properties of a material with its topographic features and for identifying and characterizing conductive pathways in polymer composites. However, aspects such as compatibility between tip material and sample, contact force and area between the tip and the sample, tip degradation and environmental conditions render quantifying the results quite challenging. This study aims at finding the suitable conditions for C-AFM to generate reliable, reproducible, and quantitative current maps that can be used to calculate the resistance in each point of a single-walled carbon nanotube (SWCNT) network, nonimpregnated as well as impregnated with a polymer. The results obtained emphasize the technique's limitation at the macroscale as the resistance of these highly conductive samples cannot be distinguished from the tip-sample contact resistance. Quantitative C-AFM measurements on thin composite sections of 150-350 nm enable the separation of sample and tip-sample contact resistance, but also indicate that these sections are not representative for the overall SWCNT network. Nevertheless, the technique was successfully used to characterize the local electrical properties of the composite material, such as sample homogeneity and resistance range of individual SWCNT clusters, at the nano- and microscale.

  13. Atomically precise understanding of nanofluids: nanodiamonds and carbon nanotubes in ionic liquids.

    PubMed

    Chaban, Vitaly V; Fileti, Eudes Eterno

    2016-09-29

    A nanofluid (NF) is composed of a base liquid and suspended nanoparticles (NPs). High-performance NFs exhibit significantly better heat conductivities, as compared to their base liquids. In the present work, we applied all-atom molecular dynamics (MD) simulations to characterize diffusive and ballistic energy transfer mechanisms within nanodiamonds (NDs), carbon nanotubes (CNTs), and N-butylpyridinium tetrafluoroborate ionic liquid (IL). We showed that heat transfer within both NDs and CNTs is orders of magnitude faster than that in the surrounding IL, whereas diffusion of all particles in the considered NF is similar. Intramolecular heat transfer in NPs is a key factor determining the difference of NFs from base liquids. Solvation free energy of NDs and CNTs in ILs was estimated from MD simulations. The geometric dimensions of NPs were shown to be a major source of entropic penalty. Temperature adjusts the entropic factor substantially by modifying a genuine local structure of the bulk base liquid. Our work contributes to engineering more stable and productive suspensions of NPs in ILs, which are necessary for essential progress in the field of NFs.

  14. A journey from order to disorder - atom by atom transformation from graphene to a 2D carbon glass.

    PubMed

    Eder, Franz R; Kotakoski, Jani; Kaiser, Ute; Meyer, Jannik C

    2014-02-11

    One of the most interesting questions in solid state theory is the structure of glass, which has eluded researchers since the early 1900's. Since then, two competing models, the random network theory and the crystallite theory, have both gathered experimental support. Here, we present a direct, atomic-level structural analysis during a crystal-to-glass transformation, including all intermediate stages. We introduce disorder on a 2D crystal, graphene, gradually, utilizing the electron beam of a transmission electron microscope, which allows us to capture the atomic structure at each step. The change from a crystal to a glass happens suddenly, and at a surprisingly early stage. Right after the transition, the disorder manifests as a vitreous network separating individual crystallites, similar to the modern version of the crystallite theory. However, upon increasing disorder, the vitreous areas grow on the expense of the crystallites and the structure turns into a random network. Thereby, our results show that, at least in the case of a 2D structure, both of the models can be correct, and can even describe the same material at different degrees of disorder.

  15. Atomic Scale Interface Manipulation, Structural Engineering, and Their Impact on Ultrathin Carbon Films in Controlling Wear, Friction, and Corrosion.

    PubMed

    Dwivedi, Neeraj; Yeo, Reuben J; Yak, Leonard J K; Satyanarayana, Nalam; Dhand, Chetna; Bhat, Thirumaleshwara N; Zhang, Zheng; Tripathy, Sudhiranjan; Bhatia, Charanjit S

    2016-07-13

    Reducing friction, wear, and corrosion of diverse materials/devices using <2 nm thick protective carbon films remains challenging, which limits the developments of many technologies, such as magnetic data storage systems. Here, we present a novel approach based on atomic scale interface manipulation to engineer and control the friction, wear, corrosion, and structural characteristics of 0.7-1.7 nm carbon-based films on CoCrPt:oxide-based magnetic media. We demonstrate that when an atomically thin (∼0.5 nm) chromium nitride (CrNx) layer is sandwiched between the magnetic media and an ultrathin carbon overlayer (1.2 nm), it modifies the film-substrate interface, creates various types of interfacial bonding, increases the interfacial adhesion, and tunes the structure of carbon in terms of its sp(3) bonding. These contribute to its remarkable functional properties, such as stable and lowest coefficient of friction (∼0.15-0.2), highest wear resistance and better corrosion resistance despite being only ∼1.7 nm thick, surpassing those of ∼2.7 nm thick current commercial carbon overcoat (COC) and other overcoats in this work. While this approach has direct implications for advancing current magnetic storage technology with its ultralow thickness, it can also be applied to advance the protective and barrier capabilities of other ultrathin materials for associated technologies.

  16. Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide.

    PubMed

    Gao, Guoping; Jiao, Yan; Waclawik, Eric R; Du, Aijun

    2016-05-18

    Reducing carbon dioxide to hydrocarbon fuel with solar energy is significant for high-density solar energy storage and carbon balance. In this work, single atoms of palladium and platinum supported on graphitic carbon nitride (g-C3N4), i.e., Pd/g-C3N4 and Pt/g-C3N4, respectively, acting as photocatalysts for CO2 reduction were investigated by density functional theory calculations for the first time. During CO2 reduction, the individual metal atoms function as the active sites, while g-C3N4 provides the source of hydrogen (H*) from the hydrogen evolution reaction. The complete, as-designed photocatalysts exhibit excellent activity in CO2 reduction. HCOOH is the preferred product of CO2 reduction on the Pd/g-C3N4 catalyst with a rate-determining barrier of 0.66 eV, while the Pt/g-C3N4 catalyst prefers to reduce CO2 to CH4 with a rate-determining barrier of 1.16 eV. In addition, deposition of atom catalysts on g-C3N4 significantly enhances the visible-light absorption, rendering them ideal for visible-light reduction of CO2. Our findings open a new avenue of CO2 reduction for renewable energy supply.

  17. Quantum dynamics of hydrogen interacting with single-walled carbon nanotubes: multiple H-atom adsorbates.

    PubMed

    McAfee, Jason L; Poirier, Bill

    2011-02-21

    In a previous paper [J. L. McAfee and B. Poirier, J. Chem. Phys. 130, 064701 (2009)], using spin-polarized density functional theory (DFT), the authors reported a binding energy of 0.755 eV, for a single hydrogen atom adsorbed on a pristine (unrelaxed) (5,5) single-walled carbon nanotube (SWNT) substrate. A full three-dimensional (3D) potential energy surface (PES) for the SWNT-H system was also developed, and used in a quantum dynamics calculation to compute all rovibrational bound states, and associated equatorial and longitudinal adsorbate migration rates. A highly pronounced preference for the latter migration pathway at ambient temperatures was observed. In this work, we extend the aforementioned study to include multiple H-atom adsorbates. Extensive DFT calculations are performed, in order to ascertain the most relevant dynamical pathways. For two adsorbates, the SWNT-H-H system is found to exhibit highly site-specific binding, as well as long-range correlation and pronounced binding energy enhancement. The latter effect is even more pronounced in the full-hydrogenation limit, increasing the per-adsorbate binding energy to 2.6 eV. To study migration dynamics, a single-hole model is developed, for which the binding energy drops to 2.11 eV. A global 3D PES is developed for the hole migration model, using 40 radial × 18 cylindrical ab initio geometries, fit to a Fourier basis with radially dependent expansion coefficients (rms error 4.9 meV). As compared with the single-adsorbate case, the hole migration PES does not exhibit separate chemisorption and physisorption wells. The barrier to longitudinal migration is also found to be much lower. Quantum dynamics calculations for all rovibrational states are then performed (using a mixed spectral basis/phase-space optimized discrete variable representation), and used to compute longitudinal migration rates. Ramifications for the use of SWNTs as potential hydrogen storage materials are discussed.

  18. Determining littoral sediment transport paths adjacent to an eroding carbonate beach through net sediment grain-size trend analysis: Lanikai Beach, Hawaii.

    NASA Astrophysics Data System (ADS)

    Bochicchio, C. J.; Fletcher, C.; Vitousek, S.; Romine, B.; Smith, T.

    2007-12-01

    Identifying long-term trends of sediment transport in coastal environments is a fundamental goal shared by coastal scientists, engineers, and resource managers. Historical photographic analysis and predictive computer models have served as the primary approaches to charactering long-term trends in sediment flux. Net sediment grain-size trend analysis is an empirical, sedimentologically based technique that uses physical sediment samples to identify long-term sediment transport pathways. Originally developed by McLaren and Bowles (1985), net sediment grain-size trend analysis identifies progressive trends in grain-size parameters (mean size, sorting, and skewness) in sediment samples. Ultimately, the results give an indication of long-shore sediment transport, a visualization of individual littoral cells, and a better understanding of sediment processes in the near- shore region. We applied two methodologies put forth by Gao and Collins (1992) and Roux (1994) to 214 samples collected off Lanikai Beach, Hawaii; an excellent example of a coastal environment with chronic beach erosion. The Gao methodology searches point-to-point search for the two trend types used by McLaren. The Roux methodology simultaneously searches between five adjacent points for four trend types. Despite significant differences, similar trends dominate in both sets of results. The Gao methodology produces generalized trends while the Roux methodology shows finer details of sediment transport. Long-shore transport direction is shown to be northward for the majority of the study area, implying a sediment supply to the south. Therefore erosion is instigated if the sediment supply south of Lanikai Beach is cut off. A strong onshore sediment transport trend fails to accrete a beach in an armored section of the southern Lanikai coastline, demonstrating the erosive effect of increased wave refraction from coastal armoring. Results of the sediment trend analyses agree well with tidal current models

  19. Permeation of low-Z atoms through carbon sheets: Density functional theory study on energy barriers and deformation effects

    SciTech Connect

    Huber, Stefan E. E-mail: Michael.probst@uibk.ac.at; Mauracher, Andreas; Probst, Michael E-mail: Michael.probst@uibk.ac.at

    2013-12-15

    Energetic and geometric aspects of the permeation of the atoms hydrogen to neon neutral atoms through graphene sheets are investigated by investigating the associated energy barriers and sheet deformations. Density functional theory calculations on cluster models, where graphene is modeled by planar polycyclic aromatic hydrocarbons (PAHs), provide the energies and geometries. Particularities of our systems, such as convergence of both energy barriers and deformation curves with increasing size of the PAHs, are discussed. Three different interaction regimes, adiabatic, planar and vertical, are investigated by enforcing different geometrical constraints. The adiabatic energy barriers range from 5 eV for hydrogen to 20 eV for neon. We find that the permeation of oxygen and carbon into graphene is facilitated by temporary chemical bonding while for other, in principle reactive atoms, it is not. We discuss implications of our results for modeling chemical sputtering of graphite.

  20. Protection of Diamond-like Carbon Films from Energetic Atomic Oxygen Degradation Through Si-doping Technology

    SciTech Connect

    Yokota, Kumiko; Tagawa, Masahito; Kitamura, Akira; Matsumoto, Koji; Yoshigoe, Akitaka; Teraoka, Yuden; Fontaine, Julien; Belin, Michel

    2009-01-05

    The effect of hyperthermal atomic oxygen (AO) exposure on the surface properties of Si-doped diamond-like carbon (DLC) was investigated. Two types of DLC were tested that contain approximately 10 at% and 20 at% of Si atoms. Surface analytical results of high-resolution x-ray photoelectron spectroscopy using synchrotron radiation (synchrotron radiation photoemission spectroscopy; SR-PES) as well as Rutherford backscattering spectroscopy (RBS) have been used for characterization of the AO-exposed Si-doped DLC. It was identified by SR-PES that a SiO{sub 2} layer was formed by the hyperthermal AO exposure at the Si-doped DLC surface. RBS data indicates that AO exposure leads to severe thickness loss on the undopedd DLC. In contrast, a SiO{sub 2} layer formed by the hyperthermal atomic oxygen reaction of Si-doped DLC protects the DLC underneath the SiO{sub 2} layer.

  1. Atom probe tomography investigation of assisted precipitation of secondary hardening carbides in a medium carbon martensitic steels.

    PubMed

    Danoix, F; Danoix, R; Akre, J; Grellier, A; Delagnes, D

    2011-12-01

    A medium carbon martensitic steel containing nanometer scale secondary hardening carbides and intermetallic particles is investigated by field ion microscopy and atom probe tomography. The interaction between the concomitant precipitations of both types of particles is investigated. It is shown that the presence of the intermetallic phase affects the nucleation mechanism and the spatial distribution of the secondary hardening carbides, which shifts from heterogeneous on dislocations to heterogeneous on the intermetallic particles.

  2. Atomic-scale wear of amorphous hydrogenated carbon during intermittent contact: a combined study using experiment, simulation, and theory.

    PubMed

    Vahdat, Vahid; Ryan, Kathleen E; Keating, Pamela L; Jiang, Yijie; Adiga, Shashishekar P; Schall, J David; Turner, Kevin T; Harrison, Judith A; Carpick, Robert W

    2014-07-22

    In this study, we explore the wear behavior of amplitude modulation atomic force microscopy (AM-AFM, an intermittent-contact AFM mode) tips coated with a common type of diamond-like carbon, amorphous hydrogenated carbon (a-C:H), when scanned against an ultra-nanocrystalline diamond (UNCD) sample both experimentally and through molecular dynamics (MD) simulations. Finite element analysis is utilized in a unique way to create a representative geometry of the tip to be simulated in MD. To conduct consistent and quantitative experiments, we apply a protocol that involves determining the tip-sample interaction geometry, calculating the tip-sample force and normal contact stress over the course of the wear test, and precisely quantifying the wear volume using high-resolution transmission electron microscopy imaging. The results reveal gradual wear of a-C:H with no sign of fracture or plastic deformation. The wear rate of a-C:H is consistent with a reaction-rate-based wear theory, which predicts an exponential dependence of the rate of atom removal on the average normal contact stress. From this, kinetic parameters governing the wear process are estimated. MD simulations of an a-C:H tip, whose radius is comparable to the tip radii used in experiments, making contact with a UNCD sample multiple times exhibit an atomic-level removal process. The atomistic wear events observed in the simulations are correlated with under-coordinated atomic species at the contacting surfaces.

  3. Structural modifications of graphyne layers consisting of carbon atoms in the sp- and sp{sup 2}-hybridized states

    SciTech Connect

    Belenkov, E. A.; Mavrinskii, V. V.; Belenkova, T. E.; Chernov, V. M.

    2015-05-15

    A model scheme is proposed for obtaining layered compounds consisting of carbon atoms in the sp- and (vnsp){sup 2}-hybridized states. This model is used to find the possibility of existing the following seven basic structural modifications of graphyne: α-, β1-, β2-, β3-, γ1-, γ2-, and γ3-graphyne. Polymorphic modifications β3 graphyne and γ3 graphyne are described. The basic structural modifications of graphyne contain diatomic polyyne chains and consist only of carbon atoms in two different crystallographically equivalent states. Other nonbasic structural modifications of graphyne can be formed via the elongation of the carbyne chains that connect three-coordinated carbon atoms and via the formation of graphyne layers with a mixed structure consisting of basic layer fragments, such as α-β-graphyne, α-γ-graphyne, and β-γ-graphyne. The semiempirical quantum-mechanical MNDO, AM1, and PM3 methods and ab initio STO6-31G basis calculations are used to find geometrically optimized structures of the basic graphyne layers, their structural parameters, and energies of their sublimation. The energy of sublimation is found to be maximal for γ2-graphyne, which should be the most stable structural modification of graphyne.

  4. Torsional behaviors of polymer-infiltrated carbon nanotube yarn muscles studied with atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Kwon, Cheong Hoon; Chun, Kyoung-Yong; Kim, Shi Hyeong; Lee, Jae-Hyeok; Kim, Jae-Ho; Lima, Márcio D.; Baughman, Ray H.; Kim, Seon Jeong

    2015-01-01

    Torsional behaviors of polymer-infiltrated carbon nanotube (CNT) yarn muscles have been investigated in relation to molecular architecture by using atomic force microscopy (AFM). Two polymers with different stiffnesses, polystyrene (PS) and poly(styrene-b-isoprene-b-styrene) (SIS), were uniformly infiltrated into CNT yarns for electrothermal torsional actuation. The torsional behaviors of hybrid yarn muscles are completely explained by the volume change of each polymer, based on the height and full width at half maximum profiles from the AFM morphological images. The volume expansion of the PS yarn muscle (1.7 nm of vertical change and 22 nm of horizontal change) is much larger than that of the SIS yarn muscle (0.3 nm and 11 nm change in vertical and horizontal directions) at 80 °C, normalized by their values at 25 °C. We demonstrate that their maximum rotations are consequently 29.7 deg mm-1 for the PS-infiltrated CNT yarn muscle (relatively larger rotation) and 14.4 deg mm-1 for the SIS-infiltrated CNT yarn muscle (smaller rotation) at 0.75 V m-1. These hybrid yarn muscles could be applied in resonant controllers or damping magnetoelectric sensors.Torsional behaviors of polymer-infiltrated carbon nanotube (CNT) yarn muscles have been investigated in relation to molecular architecture by using atomic force microscopy (AFM). Two polymers with different stiffnesses, polystyrene (PS) and poly(styrene-b-isoprene-b-styrene) (SIS), were uniformly infiltrated into CNT yarns for electrothermal torsional actuation. The torsional behaviors of hybrid yarn muscles are completely explained by the volume change of each polymer, based on the height and full width at half maximum profiles from the AFM morphological images. The volume expansion of the PS yarn muscle (1.7 nm of vertical change and 22 nm of horizontal change) is much larger than that of the SIS yarn muscle (0.3 nm and 11 nm change in vertical and horizontal directions) at 80 °C, normalized by their values at 25

  5. The warm ISM in the Sgr A region: mid-J CO, atomic carbon, ionized atomic carbon, and ionized nitrogen line observations with the Herschel/HIFI and NANTEN2/SMART Telescopes

    NASA Astrophysics Data System (ADS)

    García, Pablo; Simon, Robert; Stutzki, Jürgen; Requena-Torres, Miguel; Güsten, Rolf; Fukui, Yasuo; Yamamoto, Hiroaki; Bertoldi, Frank; Burton, Michael; Bronfman, Leonardo; Ogawa, Hideo

    2014-05-01

    We present Herschel/HIFI sub-mm atomic carbon ([Ci] 3 P 1 - 3 P 0 and [Ci] 3 P 2 - 3 P 1), ionized carbon ([Cii] 2 P 3/2 - 2 P 1/2), and ionized nitrogen ([Nii] 3 P 1 - 3 P 0) line observations obtained in the frame of the Herschel Guaranteed Time HEXGAL (Herschel EXtraGALactic) key program (P. I. Rolf Güsten, MPIfR), and NANTEN2/SMART carbon monoxide (CO(J = 4 - 3)) observations of the warm gas around the Sgr A region. The spectrally resolved emission from all lines, and the corresponding line intensity ratios, show a very complex morphology. The determination of spatial and spectral (anti)correlation with known sources in the Sgr A region such as the Arched Filaments, NTF filaments, the Sickle, Quintuplet cluster, CND clouds, is ongoing work.

  6. Evaluation of carbon nanotube probes in critical dimension atomic force microscopes.

    PubMed

    Choi, Jinho; Park, Byong Chon; Ahn, Sang Jung; Kim, Dal-Hyun; Lyou, Joon; Dixson, Ronald G; Orji, Ndubuisi G; Fu, Joseph; Vorburger, Theodore V

    2016-07-01

    The decreasing size of semiconductor features and the increasing structural complexity of advanced devices have placed continuously greater demands on manufacturing metrology, arising both from the measurement challenges of smaller feature sizes and the growing requirement to characterize structures in more than just a single critical dimension. For scanning electron microscopy, this has resulted in increasing sophistication of imaging models. For critical dimension atomic force microscopes (CD-AFMs), this has resulted in the need for smaller and more complex tips. Carbon nanotube (CNT) tips have thus been the focus of much interest and effort by a number of researchers. However, there have been significant issues surrounding both the manufacture and use of CNT tips. Specifically, the growth or attachment of CNTs to AFM cantilevers has been a challenge to the fabrication of CNT tips, and the flexibility and resultant bending artifacts have presented challenges to using CNT tips. The Korea Research Institute for Standards and Science (KRISS) has invested considerable effort in the controlled fabrication of CNT tips and is collaborating with the National Institute of Standards and Technology on the application of CNT tips for CD-AFM. Progress by KRISS on the precise control of CNT orientation, length, and end modification, using manipulation and focused ion beam processes, has allowed us to implement ball-capped CNT tips and bent CNT tips for CD-AFM. Using two different generations of CD-AFM instruments, we have evaluated these tip types by imaging a line/space grating and a programmed line edge roughness specimen. We concluded that these CNTs are capable of scanning the profiles of these structures, including re-entrant sidewalls, but there remain important challenges to address. These challenges include tighter control of tip geometry and careful optimization of scan parameters and algorithms for using CNT tips.

  7. Evaluation of carbon nanotube probes in critical dimension atomic force microscopes

    NASA Astrophysics Data System (ADS)

    Choi, Jinho; Park, Byong Chon; Ahn, Sang Jung; Kim, Dal-Hyun; Lyou, Joon; Dixson, Ronald G.; Orji, Ndubuisi G.; Fu, Joseph; Vorburger, Theodore V.

    2016-07-01

    The decreasing size of semiconductor features and the increasing structural complexity of advanced devices have placed continuously greater demands on manufacturing metrology, arising both from the measurement challenges of smaller feature sizes and the growing requirement to characterize structures in more than just a single critical dimension. For scanning electron microscopy, this has resulted in increasing sophistication of imaging models. For critical dimension atomic force microscopes (CD-AFMs), this has resulted in the need for smaller and more complex tips. Carbon nanotube (CNT) tips have thus been the focus of much interest and effort by a number of researchers. However, there have been significant issues surrounding both the manufacture and use of CNT tips. Specifically, the growth or attachment of CNTs to AFM cantilevers has been a challenge to the fabrication of CNT tips, and the flexibility and resultant bending artifacts have presented challenges to using CNT tips. The Korea Research Institute for Standards and Science (KRISS) has invested considerable effort in the controlled fabrication of CNT tips and is collaborating with the National Institute of Standards and Technology on the application of CNT tips for CD-AFM. Progress by KRISS on the precise control of CNT orientation, length, and end modification, using manipulation and focused ion beam processes, has allowed us to implement ball-capped CNT tips and bent CNT tips for CD-AFM. Using two different generations of CD-AFM instruments, we have evaluated these tip types by imaging a line/space grating and a programmed line edge roughness specimen. We concluded that these CNTs are capable of scanning the profiles of these structures, including re-entrant sidewalls, but there remain important challenges to address. These challenges include tighter control of tip geometry and careful optimization of scan parameters and algorithms for using CNT tips.

  8. Evaluation of carbon nanotube probes in critical dimension atomic force microscopes

    PubMed Central

    Choi, Jinho; Park, Byong Chon; Ahn, Sang Jung; Kim, Dal-Hyun; Lyou, Joon; Dixson, Ronald G.; Orji, Ndubuisi G.; Fu, Joseph; Vorburger, Theodore V.

    2016-01-01

    The decreasing size of semiconductor features and the increasing structural complexity of advanced devices have placed continuously greater demands on manufacturing metrology, arising both from the measurement challenges of smaller feature sizes and the growing requirement to characterize structures in more than just a single critical dimension. For scanning electron microscopy, this has resulted in increasing sophistication of imaging models. For critical dimension atomic force microscopes (CD-AFMs), this has resulted in the need for smaller and more complex tips. Carbon nanotube (CNT) tips have thus been the focus of much interest and effort by a number of researchers. However, there have been significant issues surrounding both the manufacture and use of CNT tips. Specifically, the growth or attachment of CNTs to AFM cantilevers has been a challenge to the fabrication of CNT tips, and the flexibility and resultant bending artifacts have presented challenges to using CNT tips. The Korea Research Institute for Standards and Science (KRISS) has invested considerable effort in the controlled fabrication of CNT tips and is collaborating with the National Institute of Standards and Technology on the application of CNT tips for CD-AFM. Progress by KRISS on the precise control of CNT orientation, length, and end modification, using manipulation and focused ion beam processes, has allowed us to implement ball-capped CNT tips and bent CNT tips for CD-AFM. Using two different generations of CD-AFM instruments, we have evaluated these tip types by imaging a line/space grating and a programmed line edge roughness specimen. We concluded that these CNTs are capable of scanning the profiles of these structures, including re-entrant sidewalls, but there remain important challenges to address. These challenges include tighter control of tip geometry and careful optimization of scan parameters and algorithms for using CNT tips. PMID:27840664

  9. Inter-annual variability in the biosphere-atmosphere exchange of carbon dioxide and water vapor in adjacent pine and hardwood forests: links to drought, disturbance, and seasonality

    NASA Astrophysics Data System (ADS)

    Novick, K. A.; Ward, E. J.; Oishi, A. C.; Stoy, P. C.

    2012-12-01

    Understanding the variation in long-term biosphere-atmosphere fluxes of carbon dioxide and water vapor is necessary to characterize the benefits and services of terrestrial ecosystems, including the highly productive forests of the Southeastern United States. This study quantifies flux variability at inter-annual times scales using eight-year eddy covariance records from two co-located ecosystems in the Duke Forest (North Carolina, USA): a hardwood deciduous forest (HW) and a pine plantation (PP), which together represent the dominant forest types in the region. When averaged across the study period, annual net ecosystem exchange of CO2 (NEE) was similar in PP and HW (NEE = -560 and -520 g C m-2 y-1 in PP and HW, respectively). Variation in annual NEE was high in both ecosystems, but higher in the pine site (CV = 0.38) as compared to the hardwood site (CV = 0.23). Gross ecosystem productivity (GEP) and ecosystem respiration (RE), which together represent the primary components of NEE, were not necessarily more variable in the pine site; however, the coupling between annual GEP and RE was weaker in PP as compared to HW, contributing to higher overall variability in PP NEE. Our results identify at least two factors contributing to this decoupling: 1) an ice storm event, which reduced PP GEP while increasing or having no effect on PP RE, and 2) two severe drought events, which cause large reductions in PP GEP but not RE. Additionally, in both ecosystems, variability in GEP and NEE is strongly related to the length of the active season (r2 = 0.60 - 0.93), a variable reflecting the seasonality of carbon assimilation that is largely independent from patterns of leaf area development.

  10. Probing the Role of an Atomically Thin SiNx Interlayer on the Structure of Ultrathin Carbon Films

    PubMed Central

    Dwivedi, Neeraj; Rismani-Yazdi, Ehsan; Yeo, Reuben J.; Goohpattader, Partho S.; Satyanarayana, Nalam; Srinivasan, Narasimhan; Druz, Boris; Tripathy, S.; Bhatia, C. S.

    2014-01-01

    Filtered cathodic vacuum arc (FCVA) processed carbon films are being considered as a promising protective media overcoat material for future hard disk drives (HDDs). However, at ultrathin film levels, FCVA-deposited carbon films show a dramatic change in their structure in terms of loss of sp3 bonding, density, wear resistance etc., compared to their bulk counterpart. We report for the first time how an atomically thin (0.4 nm) silicon nitride (SiNx) interlayer helps in maintaining/improving the sp3 carbon bonding, enhancing interfacial strength/bonding, improving oxidation/corrosion resistance, and strengthening the tribological properties of FCVA-deposited carbon films, even at ultrathin levels (1.2 nm). We propose the role of the SiNx interlayer in preventing the catalytic activity of Co and Pt in media, leading to enhanced sp3C bonding (relative enhancement ~40%). These findings are extremely important in view of the atomic level understanding of structural modification and the development of high density HDDs. PMID:24846506

  11. Probing the role of an atomically thin SiNx interlayer on the structure of ultrathin carbon films.

    PubMed

    Dwivedi, Neeraj; Rismani-Yazdi, Ehsan; Yeo, Reuben J; Goohpattader, Partho S; Satyanarayana, Nalam; Srinivasan, Narasimhan; Druz, Boris; Tripathy, S; Bhatia, C S

    2014-05-21

    Filtered cathodic vacuum arc (FCVA) processed carbon films are being considered as a promising protective media overcoat material for future hard disk drives (HDDs). However, at ultrathin film levels, FCVA-deposited carbon films show a dramatic change in their structure in terms of loss of sp3 bonding, density, wear resistance etc., compared to their bulk counterpart. We report for the first time how an atomically thin (0.4 nm) silicon nitride (SiNx) interlayer helps in maintaining/improving the sp3 carbon bonding, enhancing interfacial strength/bonding, improving oxidation/corrosion resistance, and strengthening the tribological properties of FCVA-deposited carbon films, even at ultrathin levels (1.2 nm). We propose the role of the SiNx interlayer in preventing the catalytic activity of Co and Pt in media, leading to enhanced sp3C bonding (relative enhancement~40%). These findings are extremely important in view of the atomic level understanding of structural modification and the development of high density HDDs.

  12. Voltage-pulsed and laser-pulsed atom probe tomography of a multiphase high-strength low-carbon steel.

    PubMed

    Mulholland, Michael D; Seidman, David N

    2011-12-01

    The differences in artifacts associated with voltage-pulsed and laser-pulsed (wavelength = 532 or 355 nm) atom-probe tomographic (APT) analyses of nanoscale precipitation in a high-strength low-carbon steel are assessed using a local-electrode atom-probe tomograph. It is found that the interfacial width of nanoscale Cu precipitates increases with increasing specimen apex temperatures induced by higher laser pulse energies (0.6-2 nJ pulse(-1) at a wavelength of 532 nm). This effect is probably due to surface diffusion of Cu atoms. Increasing the specimen apex temperature by using pulse energies up to 2 nJ pulse(-1) at a wavelength of 532 nm is also found to increase the severity of the local magnification effect for nanoscale M2C metal carbide precipitates, which is indicated by a decrease of the local atomic density inside the carbides from 68 ± 6 nm(-3) (voltage pulsing) to as small as 3.5 ± 0.8 nm(-3). Methods are proposed to solve these problems based on comparisons with the results obtained from voltage-pulsed APT experiments. Essentially, application of the Cu precipitate compositions and local atomic density of M2C metal carbide precipitates measured by voltage-pulsed APT to 532 or 355 nm wavelength laser-pulsed data permits correct quantification of precipitation.

  13. Measurement of the resistance induced by a single atomic impurity on a (7,6) semiconducting carbon nanotube: scattering strength of individual potassium atoms as a function of gate voltage

    NASA Astrophysics Data System (ADS)

    Tsuchikawa, Ryuichi; Ahmadi, Amin; Heligman, Daniel; Zhang, Zhengyi; Mucciolo, Eduardo; Hone, James; Ishigami, Masa

    2015-03-01

    Despite many years of research, no measurements have been performed to determine resistance induced by impurities in carbon nanotubes. Over the last few years, we have developed a capability to measure the resistance induced by a single impurity atom on nanotubes with known chirality. Using this capability, we measured the resistance induced by an individual potassium atom on a (7,6) semiconducting carbon nanotube. The ``atomic'' resistance of potassium is found to be in the kohm range and has a strong dependence on the applied gate voltage. The scattering strength of the p-type (valence band) channel is approximately 20 times greater than that of the n-type (conduction band) channel. We integrate our atomically-controlled experimental result to a numerical recursive Green's function technique, which can precisely model the experiment, to understand the measured ``atomic'' resistance and the asymmetry. This work is based upon research supported by the National Science Foundation under Grant No. 0955625 and 1006230.

  14. Dynamic response of a carbon nanotube-based rotary nano device with different carbon-hydrogen bonding layout

    NASA Astrophysics Data System (ADS)

    Yin, Hang; Cai, Kun; Wan, Jing; Gao, Zhaoliang; Chen, Zhen

    2016-03-01

    In a nano rotational transmission system (RTS) which consists of a single walled carbon nanotube (SWCNT) as the motor and a coaxially arranged double walled carbon nanotube (DWCNT) as a bearing, the interaction between the motor and the rotor in bearing, which has great effects on the response of the RTS, is determined by their adjacent edges. Using molecular dynamics (MD) simulation, the interaction is analyzed when the adjacent edges have different carbon-hydrogen (Csbnd H) bonding layouts. In the computational models, the rotor in bearing and the motor with a specific input rotational speed are made from the same armchair SWCNT. Simulation results demonstrate that a perfect rotational transmission could happen when the motor and rotor have the same Csbnd H bonding layout on their adjacent ends. If only half or less of the carbon atoms on the adjacent ends are bonded with hydrogen atoms, the strong attraction between the lower speed (100 GHz) motor and rotor leads to a synchronous rotational transmission. If only the motor or the rotor has Csbnd H bonds on their adjacent ends, no rotational transmission happens due to weak interaction between the bonded hydrogen atoms on one end with the sp1 bonded carbon atoms on the other end.

  15. Mapping Evapotranspiration Units in the Basin and Range Carbonate-Rock Aquifer System, White Pine County, Nevada, and Adjacent Areas in Nevada and Utah

    USGS Publications Warehouse

    Smith, J. LaRue; Laczniak, Randell J.; Moreo, Michael T.; Welborn, Toby L.

    2007-01-01

    Accurate estimates of ground-water discharge are crucial in the development of a water budget for the Basin and Range carbonate-rock aquifer system study area. One common method used throughout the southwestern United States is to estimate ground-water discharge from evapotranspiration (ET). ET is a process by which water from the Earth's surface is transferred to the atmosphere. The volume of water lost to the atmosphere by ET can be computed as the product of the ET rate and the acreage of vegetation, open water, and moist soil through which ET occurs. The procedure used in the study groups areas of similar vegetation, water, and soil conditions into different ET units, assigns an average annual ET rate to each unit, and computes annual ET from each ET unit within the outer extent of potential areas of ground-water discharge. Data sets and the procedures used to delineate the ET-unit map used to estimate ground-water discharge from the study area and a qualitative assessment of the accuracy of the map are described in this report.

  16. Self-Assembled Fe-N-Doped Carbon Nanotube Aerogels with Single-Atom Catalyst Feature as High-Efficiency Oxygen Reduction Electrocatalysts

    DOE PAGES

    Zhu, Chengzhou; Fu, Shaofang; Song, Junhua; ...

    2017-02-06

    In this study, self-assembled M–N-doped carbon nanotube aerogels with single-atom catalyst feature are for the first time reported through one-step hydrothermal route and subsequent facile annealing treatment. By taking advantage of the porous nanostructures, 1D nanotubes as well as single-atom catalyst feature, the resultant Fe–N-doped carbon nanotube aerogels exhibit excellent oxygen reduction reaction electrocatalytic performance even better than commercial Pt/C in alkaline solution.

  17. Self-Assembled Fe-N-Doped Carbon Nanotube Aerogels with Single-Atom Catalyst Feature as High-Efficiency Oxygen Reduction Electrocatalysts.

    PubMed

    Zhu, Chengzhou; Fu, Shaofang; Song, Junhua; Shi, Qiurong; Su, Dong; Engelhard, Mark H; Li, Xiaolin; Xiao, Dongdong; Li, Dongsheng; Estevez, Luis; Du, Dan; Lin, Yuehe

    2017-04-01

    Self-assembled M-N-doped carbon nanotube aerogels with single-atom catalyst feature are for the first time reported through one-step hydrothermal route and subsequent facile annealing treatment. By taking advantage of the porous nanostructures, 1D nanotubes as well as single-atom catalyst feature, the resultant Fe-N-doped carbon nanotube aerogels exhibit excellent oxygen reduction reaction electrocatalytic performance even better than commercial Pt/C in alkaline solution.

  18. Vertical Alignment of Single-Walled Carbon Nanotubes on Nanostructure Fabricated by Atomic Force Microscope

    DTIC Science & Technology

    2009-12-16

    Kobayashi Y, Yamashita T, Ueno Y, Niwa O, Homma Y, Ogino T. Extremely intense Raman signals from single-walled carbon nanotubes suspended between Si...carbon nanotube field effect transistors with carbon nanotube electrodes. Appl Phys Lett. 2008;92(4):043110-3. [13] Jung YJ, Homma Y, Ogino T...Homma Y, Yamashita T, Kobayashi Y, Ogino T. Interconnection of nanostructures using carbon nanotubes. Physica B. 2002;323(1-4):122-3. [23] Searson

  19. Irrigated Acreage Within the Basin and Range Carbonate-Rock Aquifer System, White Pine County, Nevada, and Adjacent Areas in Nevada and Utah

    USGS Publications Warehouse

    Welborn, Toby L.; Moreo, Michael T.

    2007-01-01

    Accurate delineations of irrigated acreage are needed for the development of water-use estimates and in determining water-budget calculations for the Basin and Range carbonate-rock aquifer system (BARCAS) study. Irrigated acreage is estimated routinely for only a few basins in the study area. Satellite imagery from the Landsat Thematic Mapper and Enhanced Thematic Mapper platforms were used to delineate irrigated acreage on a field-by-field basis for the entire study area. Six hundred and forty-three fields were delineated. The water source, irrigation system, crop type, and field activity for 2005 were identified and verified through field reconnaissance. These data were integrated in a geodatabase and analyzed to develop estimates of irrigated acreage for the 2000, 2002, and 2005 growing seasons by hydrographic area and subbasin. Estimated average annual potential evapotranspiration and average annual precipitation also were estimated for each field.The geodatabase was analyzed to determine the spatial distribution of field locations, the total amount of irrigated acreage by potential irrigation water source, by irrigation system, and by crop type. Irrigated acreage in 2005 totaled nearly 32,000 acres ranging from less than 200 acres in Butte, Cave, Jakes, Long, and Tippett Valleys to 9,300 acres in Snake Valley. Irrigated acreage increased about 20 percent between 2000 and 2005 and increased the most in Snake and White River Valleys. Ground-water supplies as much as 80 percent of irrigation water during dry years. Almost 90 percent of the irrigated acreage was planted with alfalfa.

  20. 1. A BRICK AND CONCRETE FAN HOUSING ADJACENT TO ONE ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. A BRICK AND CONCRETE FAN HOUSING ADJACENT TO ONE OF THE ADIT OPENINGS (VIEW TO THE NORTH). - Foster Gulch Mine, Fan Housing, Bear Creek 1 mile Southwest of Town of Bear Creek, Red Lodge, Carbon County, MT

  1. Effect of doping by boron, carbon, and nitrogen atoms on the magnetic and photocatalytic properties of anatase

    NASA Astrophysics Data System (ADS)

    Zainullina, V. M.; Zhukov, V. P.; Korotin, M. A.; Polyakov, E. V.

    2011-07-01

    The effect of doping of titanium dioxide with the anatase structure by boron, carbon, and nitrogen atoms on the magnetic and optical properties and the electronic spectrum of this compound has been investigated using the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) band-structure method in the local spin density approximation explicitly including Coulomb correlations (LSDA + U) in combination with the semiempirical extended Hückel theory (EHT) method. The LSDA + U calculations of the electronic structure, the imaginary part of the dielectric function, the total magnetic moments, and the magnetic moments at the impurity atoms have been carried out. The diagrams of the molecular orbitals of the clusters Ti3 X ( X = B, C, N) have been calculated and the pseudo-space images of the molecular orbitals of the clusters have been constructed. The effect of doping on the nature and origin of photocatalytic activity in the visible spectral range and the specific features of the generation of ferromagnetic interactions in doped anatase have been discussed based on the analysis of the obtained data. It has been shown that, in the sequence TiO2 - y N y → TiO2 - y C y → TiO2 - y B y ( y = 1/16), the photocatalytic activity can increase with the generation of electronic excitations with the participation of impurity bands. The calculated magnetic moments for boron and nitrogen atoms are equal to 1 μB, whereas the impurity carbon atoms are nonmagnetic.

  2. Computational design of organometallic oligomers featuring 1,3-metal-carbon bonding and planar tetracoordinate carbon atoms.

    PubMed

    Zhao, Xue-Feng; Yuan, Cai-Xia; Wang, Xiang; Li, Jia-Jia; Wu, Yan-Bo; Wang, Xiaotai

    2016-01-15

    Density functional theory computations (B3LYP) have been used to explore the chemistry of titanium-aromatic carbon "edge complexes" with 1,3-metal-carbon (1,3-MC) bonding between Ti and planar tetracoordinate Cβ . The titanium-coordinated, end-capping chlorides are replaced with OH or SH groups to afford two series of difunctional monomers that can undergo condensation to form oxide- and sulfide-bridged oligomers. The sulfide-linked oligomers have less molecular strain and are more exergonic than the corresponding oxide-linked oligomers. The HOMO-LUMO gap of the oligomers varies with their composition and decreases with growing oligomer chain. This theoretical study is intended to enrich 1,3-MC bonding and planar tetracoordinate carbon chemistry and provide interesting ideas to experimentalists. Organometallic complexes with the TiE2 (E = OH and SH) decoration on the edge of aromatic hydrocarbons have been computationally designed, which feature 1,3-metal-carbon (1,3-MC) bonding between titanium and planar tetracoordinate β-carbon. Condensation of these difunctional monomers by eliminating small molecules (H2O and H2S) produce chain-like oligomers. The HOMO-LUMO gaps of the oligomers decreases with growing oligomer chain, a trend that suggests possible semiconductor properties for oligomers with longer chains.

  3. Transition metal-catalyzed/mediated reaction of allenes with a nucleophilic functionality connected to the alpha-carbon atom.

    PubMed

    Ma, Shengming

    2003-09-01

    Allenes with a nucleophilic functionality connected to the alpha-carbon atom have been shown to be versatile building blocks for the syn-thesis of gamma-butenolides, gamma-lactams, gamma-iminolactones, vinylic epoxides, 4-amino-2-alkenols, 2-amino-3-alkenols, 2,5-dihydrofurans, furans, vinylic cyclopropanes, and cyclopentenes, depending on the nature of the nucleophilic centers. The reaction may proceed via the carbometalation-nucleophilic attack mechanism or nucleometallation-reductive elimination. The stereochemical outcomes by these two pathways are different.

  4. Large-Scale Fabrication of Carbon Nanotube Probe Tips For Atomic Force Microscopy Critical Dimension Imaging Applications

    NASA Technical Reports Server (NTRS)

    Ye, Qi Laura; Cassell, Alan M.; Stevens, Ramsey M.; Meyyappan, Meyya; Li, Jun; Han, Jie; Liu, Hongbing; Chao, Gordon

    2004-01-01

    Carbon nanotube (CNT) probe tips for atomic force microscopy (AFM) offer several advantages over Si/Si3N4 probe tips, including improved resolution, shape, and mechanical properties. This viewgraph presentation discusses these advantages, and the drawbacks of existing methods for fabricating CNT probe tips for AFM. The presentation introduces a bottom up wafer scale fabrication method for CNT probe tips which integrates catalyst nanopatterning and nanomaterials synthesis with traditional silicon cantilever microfabrication technology. This method makes mass production of CNT AFM probe tips feasible, and can be applied to the fabrication of other nanodevices with CNT elements.

  5. Operando atomic structure and active sites of TiO2(110)-supported gold nanoparticles during carbon monoxide oxidation.

    PubMed

    Saint-Lager, Marie-Claire; Laoufi, Issam; Bailly, Aude

    2013-01-01

    It is well known that gold nanoparticles supported on TiO2 act as a catalyst for CO oxidation, even below room temperature. Despite extensive studies, the origin of this catalytic activity remains under debate. Indeed, when the particle size decreases, many changes may occur; thus modifying the nanoparticles' electronic properties and consequently their catalytic performances. Thanks to a state-of-the-art home-developed setup, model catalysts can be prepared in ultra-high vacuum and their morphology then studied in operando conditions by Grazing Incidence Small Angle X-ray Scattering, as well as their atomic structure by Grazing Incidence X-ray Diffraction as a function of their catalytic activity. We previously reported on the existence of a catalytic activity maximum observed for three-dimensional gold nanoparticles with a diameter of 2-3 nm and a height of 6-7 atomic planes. In the present work we correlate this size dependence of the catalytic activity to the nanoparticles' atomic structure. We show that even when their size decreases below the optimum diameter, the gold nanoparticles keep the face-centered cubic structure characteristic of bulk gold. Nevertheless, for these smallest nanoparticles, the lattice parameter presents anisotropic strains with a larger contraction in the direction perpendicular to the surface. Moreover a careful analysis of the atomic-scale morphology around the catalytic activity maximum tends to evidence the role of sites with a specific geometry at the interface between the nanoparticles and the substrate. This argues for models where atoms at the interface periphery act as catalytically active sites for carbon monoxide oxidation.

  6. An atom probe study of carbon distribution in martensite in 2[1/4]Cr1Mo steel

    SciTech Connect

    Thomson, R.C. . Dept. of Materials Science and Metallurgy); Miller, M.K. . Metals and Ceramics Division)

    1995-01-15

    2[1/4]Cr1Mo steel is used widely for superheater tubing in power plants, and as a filler material for joining [1/2]Cr[1/2]Mo[1/4]V steam piping. Components in power plants can be massive and therefore differences in cooling rates can result in a mixed microstructure of allotriomorphic ferrite, bainite and martensite. The creep strength of the steel is critically dependent on the carbide distribution within the microstructure. The position and nature of carbides within the microstructure is itself a critical function of the movement of carbon through the microstructure during the early stages of tempering. In this paper, atom probe field ion microscopy has been used to examine carbon segregation to lath boundaries in martensite in 2[1/4]Cr1Mo steel. Significant carbon enrichment was observed at the lath boundaries. This enrichment is consistent with the observation of retained austenite films at the lath boundaries in the transmission electron microscope, and with carbon levels previously found in retained austenite in low alloy ferrous martensites.

  7. Partially oxidized atomic cobalt layers for carbon dioxide electroreduction to liquid fuel

    NASA Astrophysics Data System (ADS)

    Gao, Shan; Lin, Yue; Jiao, Xingchen; Sun, Yongfu; Luo, Qiquan; Zhang, Wenhua; Li, Dianqi; Yang, Jinlong; Xie, Yi

    2016-01-01

    Electroreduction of CO2 into useful fuels, especially if driven by renewable energy, represents a potentially ‘clean’ strategy for replacing fossil feedstocks and dealing with increasing CO2 emissions and their adverse effects on climate. The critical bottleneck lies in activating CO2 into the CO2•- radical anion or other intermediates that can be converted further, as the activation usually requires impractically high overpotentials. Recently, electrocatalysts based on oxide-derived metal nanostructures have been shown to enable CO2 reduction at low overpotentials. However, it remains unclear how the electrocatalytic activity of these metals is influenced by their native oxides, mainly because microstructural features such as interfaces and defects influence CO2 reduction activity yet are difficult to control. To evaluate the role of the two different catalytic sites, here we fabricate two kinds of four-atom-thick layers: pure cobalt metal, and co-existing domains of cobalt metal and cobalt oxide. Cobalt mainly produces formate (HCOO-) during CO2 electroreduction; we find that surface cobalt atoms of the atomically thin layers have higher intrinsic activity and selectivity towards formate production, at lower overpotentials, than do surface cobalt atoms on bulk samples. Partial oxidation of the atomic layers further increases their intrinsic activity, allowing us to realize stable current densities of about 10 milliamperes per square centimetre over 40 hours, with approximately 90 per cent formate selectivity at an overpotential of only 0.24 volts, which outperforms previously reported metal or metal oxide electrodes evaluated under comparable conditions. The correct morphology and oxidation state can thus transform a material from one considered nearly non-catalytic for the CO2 electroreduction reaction into an active catalyst. These findings point to new opportunities for manipulating and improving the CO2 electroreduction properties of metal systems

  8. Low-temperature carbon monoxide oxidation catalysed by regenerable atomically dispersed palladium on alumina

    SciTech Connect

    Peterson, Eric J.; DelaRiva, Andrew T.; Lin, Sen; Johnson, Ryan S.; Guo, Hua; Miller, Jeffrey T.; Kwak, Ja Hun; Peden, Charles H.F.; Kiefer, Boris; Allard, Lawrence F.; Ribeiro, Fabio H.; Datye, Abhaya K.

    2014-09-15

    Catalysis by single isolated atoms of precious metals has attracted much recent interest since it promises the ultimate economy in atom efficiency. Previous reports have been confined to reducible oxide supports such as FeOx, TiO₂ or CeO₂. Here we show that isolated Pd atoms can be stabilized on industrially relevant gamma-alumina supports. At low Pd loadings (≤0.5 wt%) these catalysts contain exclusively atomically dispersed Pd species. The addition of lanthanum-oxide to the alumina, long known for its ability to improve alumina stability, is found to also help in the stabilization of isolated Pd atoms. Aberration-corrected scanning transmission electron microscopy (AC-STEM) confirms the presence of intermingled Pd and La on the gamma-alumina surface. Operando X-ray absorption spectroscopy, performed on Pd/La-alumina and Pd/gamma-alumina (0.5 wt% Pd) demonstrates the presence of catalytically active atomically dispersed ionic Pd in the Pd/La-doped gamma-alumina system. CO oxidation reactivity measurements show onset of catalytic activity at 40 °C, indicating that the ionic Pd species are not poisoned by CO. The reaction order in CO and O₂ is positive, suggesting a reaction mechanism that is different from that on metallic Pd. The catalyst activity is lost if the Pd species are reduced to their metallic form, but the activity can be regenerated by oxidation at 700 °C in air. The high-temperature stability of these ionic Pd species on commercial alumina supports makes this catalyst system of potential interest for low-temperature exhaust treatment catalysts.

  9. Divalent Fe Atom Coordination in Two-Dimensional Microporous Graphitic Carbon Nitride.

    PubMed

    Oh, Youngtak; Hwang, Jin Ok; Lee, Eui-Sup; Yoon, Minji; Le, Viet-Duc; Kim, Yong-Hyun; Kim, Dong Ha; Kim, Sang Ouk

    2016-09-28

    Graphitic carbon nitride (g-C3N4) is a rising two-dimensional material possessing intrinsic semiconducting property with unique geometric configuration featuring superimposed heterocyclic sp(2) carbon and nitrogen network, nonplanar layer chain structure, and alternating buckling. The inherent porous structure of heptazine-based g-C3N4 features electron-rich sp(2) nitrogen, which can be exploited as a stable transition metal coordination site. Multiple metal-functionalized g-C3N4 systems have been reported for versatile applications, but local coordination as well as its electronic structure variation upon incoming metal species is not well understood. Here we present detailed bond coordination of divalent iron (Fe(2+)) through micropore sites of graphitic carbon nitride and provide both experimental and computational evidence supporting the aforementioned proposition. In addition, the utilization of electronic structure variation is demonstrated through comparative photocatalytic activities of pristine and Fe-g-C3N4.

  10. A high-pressure atomic force microscope for imaging in supercritical carbon dioxide

    SciTech Connect

    Lea, A. S.; Higgins, S. R.; Knauss, K. G.; Rosso, K. M.

    2011-01-01

    A high-pressure atomic force microscope(AFM) that enables in situ, atomic scale measurements of topography of solid surfaces in contact with supercritical CO2 (scCO2) fluids has been developed. This apparatus overcomes the pressure limitations of the hydrothermal AFM and is designed to handle pressures up to 100 atm at temperatures up to ~350 K. A standard optically-based cantilever deflection detection system was chosen. When imaging in compressible supercritical fluids such as scCO2, precise control of pressure and temperature in the fluid cell is the primary technical challenge. Noise levels and imaging resolution depend on minimization of fluid density fluctuations that change the fluidrefractive index and hence the laser path. We demonstrate with our apparatus in situ atomic scale imaging of a calcite (CaCO3) mineral surface in scCO2; both single, monatomic steps and dynamic processes occurring on the (101¯4) surface are presented. Finally, this new AFM provides unprecedented in situ access to interfacial phenomena at solid–fluid interfaces under pressure.

  11. Kinetic and Mechanistic Studies of Carbon-to-Metal Hydrogen Atom Transfer Involving Os-Centered Radicals: Evidence for Tunneling

    SciTech Connect

    Lewandowska-Androlojc, Anna; Grills, David C.; Zhang, Jie; Bullock, R. Morris; Miyazawa, Akira; Kawanishi, Yuji; Fujita, Etsuko

    2014-03-05

    We have investigated the kinetics of novel carbon-to-metal hydrogen atom transfer reactions, in which homolytic cleavage of a C-H bond is accomplished by a single metal-centered radical. Studies by means of time-resolved IR spectroscopic measurements revealed efficient hydrogen atom transfer from xanthene, 9,10-dihydroanthracene and 1,4-cyclohexadiene to Cp(CO)2Os• and (n5-iPr4C5H)(CO)2Os• radicals, formed by photoinduced homolysis of the corresponding osmium dimers. The rate constants for hydrogen abstraction from these hydrocarbons were found to be in the range 1.54 × 105 M 1 s 1 -1.73 × 107 M 1 s-1 at 25 °C. For the first time, kinetic isotope effects for carbon-to-metal hydrogen atom transfer were determined. Large primary kinetic isotope effects of 13.4 ± 1.0 and 16.6 ± 1.4 were observed for the hydrogen abstraction from xanthene to form Cp(CO)2OsH and (n5-iPr4C5H)(CO)2OsH, respectively, at 25 °C. Temperature-dependent measurements of the kinetic isotope effects over a 60 -C temperature range were carried out to obtain the difference in activation energies and the pre-exponential factor ratio. For hydrogen atom transfer from xanthene to (n5-iPr4C5H)(CO)2Os•, the (ED - EH) = 3.25 ± 0.20 kcal/mol and AH/AD = 0.056 ± 0.018 values are greater than the semi-classical limits and thus suggest a quantum mechanical tunneling mechanism. The work at BNL was carried out under contract DE-AC02-98CH10886 with the U.S. Department of Energy and supported by its Division of Chemical Sciences, Geosciences & Biosciences, Office of Basic Energy Sciences. RMB also thanks the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences for support. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

  12. The abundances of atomic carbon and carbon monoxide compared with visual extinction in the Ophiuchus molecular cloud complex

    NASA Technical Reports Server (NTRS)

    Frerking, Margaret A.; Keene, Jocelyn; Blake, Geoffrey A.; Phillips, T. G.

    1989-01-01

    Emission from the 492 GHz lines of C I have been observed toward six positions in the Ophiuchus molecular cloud complex for which accurate visual extinctions are available. The column density of C I increases with A(V) to greater than 2 x 10 to the 17th/sq cm at 100 mag, the column-averaged fractional abundance reaches a peak of about 2.2 x 10 to the -5th for A(V) in the range 4-11 mag and the column-averaged abundance ratio of C I to CO decreases with A(V) from about 1 at 2 mag to greater that about 0.03 at 100 mag. These results imply that, while C I is not the primary reservoir of gaseous carbon even at cloud edges, its fractional abundance remains high for at least 10 mag into the cloud and may be significant at even greater depths.

  13. Application of the Basin Characterization Model to Estimate In-Place Recharge and Runoff Potential in the Basin and Range Carbonate-Rock Aquifer System, White Pine County, Nevada, and Adjacent Areas in Nevada and Utah

    USGS Publications Warehouse

    Flint, Alan L.; Flint, Lorraine E.

    2007-01-01

    A regional-scale water-balance model was used to estimate recharge and runoff potential and support U.S. Geological Survey efforts to develop a better understanding of water availability for the Basin and Range carbonate-rock aquifer system (BARCAS) study in White Pine County, Nevada, and adjacent areas in Nevada and Utah. The water-balance model, or Basin Characterization Model (BCM), was used to estimate regional ground-water recharge for the 13 hydrographic areas in the study area. The BCM calculates recharge by using a distributed-parameter, water-balance method and monthly climatic boundary conditions. The BCM requires geographic information system coverages of soil, geology, and topographic information with monthly time-varying climatic conditions of air temperature and precipitation. Potential evapotranspiration, snow accumulation, and snowmelt are distributed spatially with process models. When combined with surface properties of soil-water storage and saturated hydraulic conductivity of bedrock and alluvium, the potential water available for in-place recharge and runoff is calculated using monthly time steps using a grid scale of 866 feet (270 meters). The BCM was used with monthly climatic inputs from 1970 to 2004, and results were averaged to provide an estimate of the average annual recharge for the BARCAS study area. The model estimates 526,000 acre-feet of potential in-place recharge and approximately 398,000 acre-feet of potential runoff. Assuming 15 percent of the runoff becomes recharge, the model estimates average annual ground-water recharge for the BARCAS area of about 586,000 acre-feet. When precipitation is extrapolated to the long-term climatic record (1895-2006), average annual recharge is estimated to be 530,000 acre-feet, or about 9 percent less than the recharge estimated for 1970-2004.

  14. 137Cs, 239+240Pu and 240Pu/239Pu atom ratios in the surface waters of the western North Pacific Ocean, eastern Indian Ocean and their adjacent seas.

    PubMed

    Yamada, Masatoshi; Zheng, Jian; Wang, Zhong-Liang

    2006-07-31

    Surface seawater samples were collected along the track of the R/V Hakuho-Maru cruise (KH-96-5) from Tokyo to the Southern Ocean. The (137)Cs activities were determined for the surface waters in the western North Pacific Ocean, the Sulu and Indonesian Seas, the eastern Indian Ocean, the Bay of Bengal, the Andaman Sea, and the South China Sea. The (137)Cs activities showed a wide variation with values ranging from 1.1 Bq m(-3) in the Antarctic Circumpolar Region of the Southern Ocean to 3 Bq m(-3) in the western North Pacific Ocean and the South China Sea. The latitudinal distributions of (137)Cs activity were not reflective of that of the integrated deposition density of atmospheric global fallout. The removal rates of (137)Cs from the surface waters were roughly estimated from the two data sets of Miyake et al. [Miyake Y, Saruhashi K, Sugimura Y, Kanazawa T, Hirose K. Contents of (137)Cs, plutonium and americium isotopes in the Southern Ocean waters. Pap Meteorol Geophys 1988;39:95-113] and this study to be 0.016 yr(-1) in the Sulu and Indonesian Seas, 0.033 yr(-1) in the Bay of Bengal and Andaman Sea, and 0.029 yr(-1) in the South China Sea. These values were much lower than that in the coastal surface water of the western Northwest Pacific Ocean. This was likely due to less horizontal and vertical mixing of water masses and less scavenging. (239+240)Pu activities and (240)Pu/(239)Pu atom ratios were also determined for the surface waters in the western North Pacific Ocean, the Sulu and Indonesian Seas and the South China Sea. The (240)Pu/(239)Pu atom ratios ranged from 0.199+/-0.026 to 0.248+/-0.027 on average, and were significantly higher than the global stratospheric fallout ratio of 0.18. The contributions of the North Pacific Proving Grounds close-in fallout Pu were estimated to be 20% for the western North Pacific Ocean, 39% for the Sulu and Indonesian Seas and 42% for the South China Sea by using the two end-member mixing model. The higher (240)Pu/(239)Pu

  15. Combined nano-SIMS/AFM/EBSD analysis and atom probe tomography, of carbon distribution in austenite/ε-martensite high-Mn steels.

    PubMed

    Seol, Jae-Bok; Lee, B-H; Choi, P; Lee, S-G; Park, C-G

    2013-09-01

    We introduce a new experimental approach for the identification of the atomistic position of interstitial carbon in a high-Mn binary alloy consisting of austenite and ε-martensite. Using combined nano-beam secondary ion mass spectroscopy, atomic force microscopy and electron backscatter diffraction analyses, we clearly observe carbon partitioning to austenite. Nano-beam secondary ion mass spectroscopy and atom probe tomography studies also reveal carbon trapping at crystal imperfections as identified by transmission electron microscopy. Three main trapping sites can be distinguished: phase boundaries between austenite and ε-martensite, stacking faults in austenite, and prior austenite grain boundaries. Our findings suggest that segregation and/or partitioning of carbon can contribute to the austenite-to-martensite transformation of the investigated alloy.

  16. Dynamics of single Fe atoms in graphene vacancies.

    PubMed

    Robertson, Alex W; Montanari, Barbara; He, Kuang; Kim, Judy; Allen, Christopher S; Wu, Yimin A; Olivier, Jaco; Neethling, Jan; Harrison, Nicholas; Kirkland, Angus I; Warner, Jamie H

    2013-04-10

    Focused electron beam irradiation has been used to create mono and divacancies in graphene within a defined area, which then act as trap sites for mobile Fe atoms initially resident on the graphene surface. Aberration-corrected transmission electron microscopy at 80 kV has been used to study the real time dynamics of Fe atoms filling the vacancy sites in graphene with atomic resolution. We find that the incorporation of a dopant atom results in pronounced displacements of the surrounding carbon atoms of up to 0.5 Å, which is in good agreement with density functional theory calculations. Once incorporated into the graphene lattice, Fe atoms can transition to adjacent lattice positions and reversibly switch their bonding between four and three nearest neighbors. The C atoms adjacent to the Fe atoms are found to be more susceptible to Stone-Wales type bond rotations with these bond rotations associated with changes in the dopant bonding configuration. These results demonstrate the use of controlled electron beam irradiation to incorporate dopants into the graphene lattice with nanoscale spatial control.

  17. Biofunctionalization of carbon nanotubes/chitosan hybrids on Ti implants by atom layer deposited ZnO nanostructures

    NASA Astrophysics Data System (ADS)

    Zhu, Yizhou; Liu, Xiangmei; Yeung, Kelvin W. K.; Chu, Paul K.; Wu, Shuilin

    2017-04-01

    One-dimensional (1D) nanostructures of ZnO using atomic layer deposition (ALD) on chitosan (CS) modified carbon nanotubes (CNTs) were first introduced onto the surfaces of biomedical implants. When the content of ZnO is not sufficient, CNTs can strengthen the antibacterial activity against E. coli and S. aureus by 8% and 39%, respectively. CS can improve the cytocompatibility of CNTs and ZnO. The amount of Zn content can be controlled by changing the cycling numbers of ALD processes. This hybrid coating can not only endow medical implants with high self-antibacterial efficacy against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) of over 73% and 98%, respectively, but also regulate the proliferation and osteogenic differentiation of osteoblasts by controlling the amount of ZnO.

  18. Atomic layer deposition of ruthenium on plasma-treated vertically aligned carbon nanotubes for high-performance ultracapacitors.

    PubMed

    Kim, Jun Woo; Kim, Byungwoo; Park, Suk Won; Kim, Woong; Shim, Joon Hyung

    2014-10-31

    It is challenging to realize a conformal metal coating by atomic layer deposition (ALD) because of the high surface energy of metals. In this study, ALD of ruthenium (Ru) on vertically aligned carbon nanotubes (CNTs) was carried out. To activate the surface of CNTs that lack surface functional groups essential for ALD, oxygen plasma was applied ex situ before ALD. X-ray photoelectron spectroscopy and Raman spectroscopy confirmed surface activation of CNTs by the plasma pretreatment. Transmission electron microscopy analysis with energy-dispersive x-ray spectroscopy composition mapping showed that ALD Ru grew conformally along CNTs walls. ALD Ru/CNTs were electrochemically oxidized to ruthenium oxide (RuOx) that can be a potentially useful candidate for use in the electrodes of ultracapacitors. Electrode performance of RuOx/CNTs was evaluated using cyclic voltammetry and galvanostatic charge-discharge measurements.

  19. Removal of carbon and nanoparticles from lithographic materials by plasma assisted cleaning by metastable atom neutralization (PACMAN)

    NASA Astrophysics Data System (ADS)

    Lytle, W. M.; Lofgren, R. E.; Surla, V.; Neumann, M. J.; Ruzic, D. N.

    2010-04-01

    System cleanliness is a major issue facing the lithographic community as the prospects of integrating EUV lithography into integrated circuit manufacturing progress. Mask cleanliness, especially of particles in the sub-micron range, remains an issue for the implementation of EUV lithography since traditional mask cleaning processes are limited in their ability to remove nanometer scale contaminants. The result is lower wafer throughput due to errors in pattern transfer to the wafer from the particulate defects on the mask. Additionally, carbon contamination and growth on the collector optics due to energetic photon interactions degrade the mirror and shortens its functional life. Plasma cleaning of surfaces has been used for a variety of applications in the past, and now is being extended to cleaning surfaces for EUV, specifically the mask and collector optics, through a process developed in the Center for Plasma-Material Interactions (CPMI) called Plasma Assisted Cleaning by Metastable Atom Neutralization (PACMAN). This process uses energetic neutral atoms (metastables) in addition to a high-density plasma (Te ~ 3 eV and ne ~ 1017 m-3) to remove particles. The PACMAN process is a completely dry process and is carried out in a vacuum which makes it compatible with other EUV related processing steps. Experiments carried out on cleaning polystyrene latex (PSL) nanoparticles (30 nm to 500 nm) on silicon wafers, chrome coated mask blanks, and EUV mask blanks result in 100 % particle removal with a helium plasma and helium metastables. Removal rates greater than 20 nm/min have been achieved for PSL material. Similar removal rates have been achieved for the PACMAN cleaning of carbon from silicon wafers (simulating collector optic material) with 100% removal with helium plasma and helium metastables. The PACMAN cleaning technique has not caused any damage to the substrate type being cleaned either through roughening or surface sputtering. Current results of cleaning

  20. Perfluoroalkyl carboxylic acids with up to 22 carbon atoms in snow and soil samples from a ski area.

    PubMed

    Plassmann, Merle M; Berger, Urs

    2013-05-01

    The use of fluorinated ski waxes as a direct input route of perfluoroalkyl carboxylic acids (PFCAs) to the environment was investigated. PFCA homologues with 6-22 carbon atoms (C6-22 PFCAs) were detected in fluorinated ski waxes and their raw materials by liquid chromatography coupled to tandem mass spectrometry. Snow and soil samples from a ski area in Sweden were taken after a skiing competition and after snowmelt, respectively. In both snow and soil samples C6-22 PFCAs were detected, representing the first report of PFCAs with up to 22 carbon atoms in environmental samples. Single analyte concentrations in snow (analyzed as melt water) and soil ranged up to 0.8μgL(-1) and 5ngg(-1) dry weight, respectively. ∑PFCA concentrations in snow and soil decreased from the start to the finish of the ski trail. Distinct differences in PFCA patterns between snow (prevalence of C14-20 PFCAs) and soil samples (C6-14 PFCAs dominating) were observed. Additionally, a PFCA pattern change from the start to about two third of the distance of the ski trail was found both for snow and soil, with a larger fraction of longer chain homologues present in samples from the start. These observations are probably a result of differences in PFCA homologue patterns present in different types of waxes. The calculated PFCA input from snow affected by the skiing competition was smaller than the PFCA inventory in soil for all chain lengths and markedly smaller for C6-15 PFCAs, presenting evidence for long-term accumulation in soil.

  1. Atomic Layer Deposition on Gram Quantities of Multi-Walled Carbon Nanotubes

    DTIC Science & Technology

    2009-06-03

    Technol. 61 1899 [34] Coleman J N, Khan U, Blau W J and Gun’ko Y K 2006 Carbon 44 1624 [ 35 ] Lau K T, Gu C and Hui D 2006 Composites B 37 425 [36] Breuer...B 22 240 [63] Zhang W, Brongersma S H, Richard O, Brijs B, Palmans R, Froyen L and Maex K 2004 Microelectron. Eng. 76 146 10

  2. Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

    SciTech Connect

    Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.; Soto, Fernando A.; Balbuena, Perla B.; Rempe, Susan B.

    2016-10-21

    Lithium-ion solvation and diffusion properties in ethylene carbonate (EC) and propylene carbonate (PC) were studied by molecular simulation, experiments, and electronic structure calculations. Studies carried out in water provide a reference for interpretation. Classical molecular dynamics simulation results are compared to ab initio molecular dynamics to assess nonpolarizable force field parameters for solvation structure of the carbonate solvents. Quasi-chemical theory (QCT) was adapted to take advantage of fourfold occupancy of the near-neighbor solvation structure observed in simulations and used to calculate solvation free energies. The computed free energy for transfer of Li+ to PC from water, based on electronic structure calculations with cluster-QCT, agrees with the experimental value. The simulation-based direct-QCT results with scaled partial charges agree with the electronic structure-based QCT values. The computed Li+/PF6- transference numbers of 0.35/0.65 (EC) and 0.31/0.69 (PC) agree well with NMR experimental values of 0.31/0.69 (EC) and 0.34/0.66 (PC) and similar values obtained here with impedance spectroscopy. These combined results demonstrate that solvent partial charges can be scaled in systems dominated by strong electrostatic interactions to achieve trends in ion solvation and transport properties that are comparable to ab initio and experimental results. Thus, the results support the use of scaled partial charges in simple, nonpolarizable force fields in future studies of these electrolyte solutions.

  3. Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

    DOE PAGES

    Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.; ...

    2016-10-21

    Lithium-ion solvation and diffusion properties in ethylene carbonate (EC) and propylene carbonate (PC) were studied by molecular simulation, experiments, and electronic structure calculations. Studies carried out in water provide a reference for interpretation. Classical molecular dynamics simulation results are compared to ab initio molecular dynamics to assess nonpolarizable force field parameters for solvation structure of the carbonate solvents. Quasi-chemical theory (QCT) was adapted to take advantage of fourfold occupancy of the near-neighbor solvation structure observed in simulations and used to calculate solvation free energies. The computed free energy for transfer of Li+ to PC from water, based on electronic structuremore » calculations with cluster-QCT, agrees with the experimental value. The simulation-based direct-QCT results with scaled partial charges agree with the electronic structure-based QCT values. The computed Li+/PF6- transference numbers of 0.35/0.65 (EC) and 0.31/0.69 (PC) agree well with NMR experimental values of 0.31/0.69 (EC) and 0.34/0.66 (PC) and similar values obtained here with impedance spectroscopy. These combined results demonstrate that solvent partial charges can be scaled in systems dominated by strong electrostatic interactions to achieve trends in ion solvation and transport properties that are comparable to ab initio and experimental results. Thus, the results support the use of scaled partial charges in simple, nonpolarizable force fields in future studies of these electrolyte solutions.« less

  4. T-shaped ionic liquid crystals based on the imidazolium motif: exploring substitution of the C-2 imidazolium carbon atom.

    PubMed

    Goossens, Karel; Wellens, Sil; Van Hecke, Kristof; Van Meervelt, Luc; Cardinaels, Thomas; Binnemans, Koen

    2011-04-04

    In this contribution the first examples of so-called rigid-core, T-shaped imidazolium ionic liquid crystals, in which the C-2 atom of the imidazolium ring is substituted with an aryl moiety decorated with one or two alkoxy chains, are described. The length of the alkoxy chain(s) was varied from six to eighteen carbon atoms (n=6, 10, 14-18). Whereas the compounds with one long alkoxy chain display only smectic A phases, the salts containing two alkoxy chains exhibit smectic A, multicontinuous cubic, as well as hexagonal columnar phases, as evidenced by polarising optical microscopy, differential scanning calorimetry, and powder X-ray diffraction. Structural models are proposed for the self-assembly of the molecules within the mesophases. The imidazolium head groups and the iodide counterions were found to adopt a peculiar orientation in the central part of the columns of the hexagonal columnar phases. The enantiotropic cubic phase shown by the 1,3-dimethyl-2-[3,4-bis(pentadecyloxy)phenyl]imidazolium iodide salt has a multicontinuous Pm ̄3m structure. To the best of our knowledge, this is the first example of a thermotropic cubic mesophase of this symmetry.

  5. How surface reparation prevents catalytic oxidation of carbon monoxide on atomic gold at defective magnesium oxide surfaces.

    PubMed

    Töpfer, Kai; Tremblay, Jean Christophe

    2016-07-21

    In this contribution, we study using first principles the co-adsorption and catalytic behaviors of CO and O2 on a single gold atom deposited at defective magnesium oxide surfaces. Using cluster models and point charge embedding within a density functional theory framework, we simulate the CO oxidation reaction for Au1 on differently charged oxygen vacancies of MgO(001) to rationalize its experimentally observed lack of catalytic activity. Our results show that: (1) co-adsorption is weakly supported at F(0) and F(2+) defects but not at F(1+) sites, (2) electron redistribution from the F(0) vacancy via the Au1 cluster to the adsorbed molecular oxygen weakens the O2 bond, as required for a sustainable catalytic cycle, (3) a metastable carbonate intermediate can form on defects of the F(0) type, (4) only a small activation barrier exists for the highly favorable dissociation of CO2 from F(0), and (5) the moderate adsorption energy of the gold atom on the F(0) defect cannot prevent insertion of molecular oxygen inside the defect. Due to the lack of protection of the color centers, the surface becomes invariably repaired by the surrounding oxygen and the catalytic cycle is irreversibly broken in the first oxidation step.

  6. Molybdoenzyme That Catalyzes the Anaerobic Hydroxylation of a Tertiary Carbon Atom in the Side Chain of Cholesterol*

    PubMed Central

    Dermer, Juri; Fuchs, Georg

    2012-01-01

    Cholesterol is a ubiquitous hydrocarbon compound that can serve as substrate for microbial growth. This steroid and related cyclic compounds are recalcitrant due to their low solubility in water, complex ring structure, the presence of quaternary carbon atoms, and the low number of functional groups. Aerobic metabolism therefore makes use of reactive molecular oxygen as co-substrate of oxygenases to hydroxylate and cleave the sterane ring system. Consequently, anaerobic metabolism must substitute oxygenase-catalyzed steps by O2-independent hydroxylases. Here we show that one of the initial reactions of anaerobic cholesterol metabolism in the β-proteobacterium Sterolibacterium denitrificans is catalyzed by an unprecedented enzyme that hydroxylates the tertiary C25 atom of the side chain without molecular oxygen forming a tertiary alcohol. This steroid C25 dehydrogenase belongs to the dimethyl sulfoxide dehydrogenase molybdoenzyme family, the closest relative being ethylbenzene dehydrogenase. It is a heterotrimer, which is probably located at the periplasmic side of the membrane and contains one molybdenum cofactor, five [Fe-S] clusters, and one heme b. The draft genome of the organism contains several genes coding for related enzymes that probably replace oxygenases in steroid metabolism. PMID:22942275

  7. Evaluation of the nanotube intrinsic resistance across the tip-carbon nanotube-metal substrate junction by Atomic Force Microscopy

    PubMed Central

    2011-01-01

    Using an atomic force microscope (AFM) at a controlled contact force, we report the electrical signal response of multi-walled carbon nanotubes (MWCNTs) disposed on a golden thin film. In this investigation, we highlight first the theoretical calculation of the contact resistance between two types of conductive tips (metal-coated and doped diamond-coated), individual MWCNTs and golden substrate. We also propose a circuit analysis model to schematize the «tip-CNT-substrate» junction by means of a series-parallel resistance network. We estimate the contact resistance R of each contribution of the junction such as Rtip-CNT, RCNT-substrate and Rtip-substrate by using the Sharvin resistance model. Our final objective is thus to deduce the CNT intrinsic radial resistance taking into account the calculated electrical resistance values with the global resistance measured experimentally. An unwished electrochemical phenomenon at the tip apex has also been evidenced by performing measurements at different bias voltages with diamond tips. For negative tip-substrate bias, a systematic degradation in color and contrast of the electrical cartography occurs, consisting of an important and non-reversible increase of the measured resistance. This effect is attributed to the oxidation of some amorphous carbon areas scattered over the diamond layer covering the tip. For a direct polarization, the CNT and substrate surface can in turn be modified by an oxidation mechanism. PMID:21711904

  8. Diagnostics of Carbon Nanotube Formation in a Laser Produced Plume: An Investigation of the Metal Catalyst by Laser Ablation Atomic Fluorescence Spectroscopy

    NASA Technical Reports Server (NTRS)

    deBoer, Gary; Scott, Carl

    2003-01-01

    Carbon nanotubes, elongated molecular tubes with diameters of nanometers and lengths in microns, hold great promise for material science. Hopes for super strong light-weight material to be used in spacecraft design is the driving force behind nanotube work at JSC. The molecular nature of these materials requires the appropriate tools for investigation of their structure, properties, and formation. The mechanism of nanotube formation is of particular interest because it may hold keys to controlling the formation of different types of nanotubes and allow them to be produced in much greater quantities at less cost than is currently available. This summer's work involved the interpretation of data taken last summer and analyzed over the academic year. The work involved diagnostic studies of carbon nanotube formation processes occurring in a laser-produced plume. Laser ablation of metal doped graphite to produce a plasma plume in which carbon nanotubes self assemble is one method of making carbon nanotube. The laser ablation method is amenable to applying the techniques of laser spectroscopy, a powerful tool for probing the energies and dynamics of atomic and molecular species. The experimental work performed last summer involved probing one of the metal catalysts, nickel, by laser induced fluorescence. The nickel atom was studied as a function of oven temperature, probe laser wavelength, time after ablation, and position in the laser produced plume. This data along with previously obtained data on carbon was analyzed over the academic year. Interpretations of the data were developed this summer along with discussions of future work. The temperature of the oven in which the target is ablated greatly influences the amount of material ablated and the propagation of the plume. The ablation conditions and the time scale of atomic and molecular lifetimes suggest that initial ablation of the metal doped carbon target results in atomic and small molecular species. The metal

  9. The Fe-V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom.

    PubMed

    Rees, Julian A; Bjornsson, Ragnar; Schlesier, Julia; Sippel, Daniel; Einsle, Oliver; DeBeer, Serena

    2015-11-02

    The first direct evidence is provided for the presence of an interstitial carbide in the Fe-V cofactor of Azotobacter vinelandii vanadium nitrogenase. As for our identification of the central carbide in the Fe-Mo cofactor, we employed Fe Kβ valence-to-core X-ray emission spectroscopy and density functional theory calculations, and herein report the highly similar spectra of both variants of the cofactor-containing protein. The identification of an analogous carbide, and thus an atomically homologous active site in vanadium nitrogenase, highlights the importance and influence of both the interstitial carbide and the identity of the heteroatom on the electronic structure and catalytic activity of the enzyme.

  10. The Fe–V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom

    PubMed Central

    Rees, Julian A; Bjornsson, Ragnar; Schlesier, Julia; Sippel, Daniel; Einsle, Oliver; DeBeer, Serena

    2015-01-01

    The first direct evidence is provided for the presence of an interstitial carbide in the Fe–V cofactor of Azotobacter vinelandii vanadium nitrogenase. As for our identification of the central carbide in the Fe–Mo cofactor, we employed Fe Kβ valence-to-core X-ray emission spectroscopy and density functional theory calculations, and herein report the highly similar spectra of both variants of the cofactor-containing protein. The identification of an analogous carbide, and thus an atomically homologous active site in vanadium nitrogenase, highlights the importance and influence of both the interstitial carbide and the identity of the heteroatom on the electronic structure and catalytic activity of the enzyme. PMID:26376620

  11. Hetero-atom doped carbon nanotubes for dye degradation and oxygen reduction reaction

    SciTech Connect

    Nandan, Ravi Nanda, Karuna Kar

    2015-06-24

    We report the synthesis of nitrogen doped vertically aligned multi-walled (MWNCNTs) carbon nanotubes by pyrolysis and its catalytic performance for degradation of methylene blue (MB) dye & oxygen reduction reaction (ORR). The degradation of MB was monitored spectrophotometrically with time. Kinetic studies show the degradation of MB follows a first order kinetic with rate constant k=0.0178 min{sup −1}. The present rate constant is better than that reported for various supported/non-supported semiconducting nanomaterials. Further ORR performance in alkaline media makes MWNCNTs a promising cost-effective, fuel crossover tolerance, metal-free, eco-friendly cathode catalyst for direct alcohol fuel cell.

  12. A novel table-top device for the single-atom detection of Carbon-14

    NASA Astrophysics Data System (ADS)

    Meyer, Fred W.; Galutschek, Ernst

    2006-05-01

    Carbon-14 labeled compounds are widely used in the pharmaceutical industry, e.g., as tracers to determine the fate of these compounds in vivo. The sensitivities of most present methods are inadequate to permit utilization of sufficiently small quantities of ^14C to avoid the issues of radioactive waste and contamination, both of which are unacceptable for environmental, health and safety, and financial reasons. A new compact ^14C detection apparatus has recently been developed that uses low-energy multicharged carbon beams with charge state of +3 or higher to eliminate molecular isobar interference at mass 14. After magnetic selection of the desired charge state, the ion beam, which will still be dominated by ^14N multicharged ions of the same charge state, is directed to an insulator single-crystal surface at grazing incidence, where efficient negative ion formation takes place without appreciable energy loss of the scattered ions. Two stages of electrostatic analysis spatially separate the desired ^14C^- ions from scattered neutrals and other background prior to their detection on a two-dimensional position-sensitive detector (2-D PSD). Unique characteristics of the apparatus are its small size, low cost, high efficiency (i.e., throughput), and ease of sample preparation, in comparison with the conventional AMS approach. Initial test results using large-area LiF and KBr single crystal targets will be presented.

  13. Role of defects in the process of graphene growth on hexagonal boron nitride from atomic carbon

    SciTech Connect

    Dabrowski, J. Lippert, G.; Schroeder, T.; Lupina, G.

    2014-11-10

    Hexagonal boron nitride (h-BN) is an attractive substrate for graphene, as the interaction between these materials is weak enough for high carrier mobility to be retained in graphene but strong enough to allow for some epitaxial relationship. We deposited graphene on exfoliated h-BN by molecular beam epitaxy (MBE), we analyzed the atomistic details of the process by ab initio density functional theory (DFT), and we linked the DFT and MBE results by random walk theory. Graphene appears to nucleate around defects in virgin h-BN. The DFT analysis reveals that sticking of carbon to perfect h-BN is strongly reduced by desorption, so that pre-existing seeds are needed for the nucleation. The dominant nucleation seeds are C{sub N}C{sub B} and O{sub N}C{sub N} pairs and B{sub 2}O{sub 3} inclusions in the virgin substrate.

  14. Soot platelets and PAHs with an odd number of unsaturated carbon atoms and pi electrons: theoretical study of their spin properties and interaction with ozone.

    PubMed

    Giordana, Anna; Maranzana, Andrea; Ghigo, Giovanni; Causà, Mauro; Tonachini, Glauco

    2008-02-07

    PAHs made from an odd number of unsaturated carbon atoms and pi electrons (odd PAHs) have been detected in flames and flank the more familiar even PAHs, having approximately the same quantitative importance, particularly for PAHs containing more than 25 carbon atoms. Similarly, soot platelets containing an odd number of carbon atoms can be reasonably assumed to form during combustion. PAHs are intended here as small models for the investigation of some of their local features. To this end, quantum mechanical calculations were also carried out on periodic models. The spin density patterns were found to be highly dependent on the PAH size and shape. PAHs and soot, once released in the environment, can undergo several oxidation processes. Ozone is then taken as a probe of the reactivity properties of some internal exposed portions of a platelet. A primary ozonide (PO) corresponds to an energy minimum, but the relevant concerted addition pathway does not exist, because a PO-like saddle point is second-order. The reaction begins with a nonconcerted attack that produces a trioxyl radical (TR). Subsequent O2 loss from the TR leaves either an epoxide with a pi-delocalized electron or a pi-delocalized oxepine, by cleavage of the ring carbon-carbon bond. The initial doublet spin multiplicity thus provides a description of the reaction surface unlike that for the internal reactivity of the closed-shell even systems investigated in a previous work, even though the final functionalization is the same.

  15. Initial evaluation and comparison of plasma damage to atomic layer carbon materials using conventional and low T{sub e} plasma sources

    SciTech Connect

    Jagtiani, Ashish V.; Miyazoe, Hiroyuki; Chang, Josephine; Farmer, Damon B.; Engel, Michael; Neumayer, Deborah; Han, Shu-Jen; Engelmann, Sebastian U. Joseph, Eric A.; Boris, David R.; Hernández, Sandra C.; Walton, Scott G.; Lock, Evgeniya H.

    2016-01-15

    The ability to achieve atomic layer precision is the utmost goal in the implementation of atomic layer etch technology. Carbon-based materials such as carbon nanotubes (CNTs) and graphene are single atomic layers of carbon with unique properties and, as such, represent the ultimate candidates to study the ability to process with atomic layer precision and assess impact of plasma damage to atomic layer materials. In this work, the authors use these materials to evaluate the atomic layer processing capabilities of electron beam generated plasmas. First, the authors evaluate damage to semiconducting CNTs when exposed to beam-generated plasmas and compare these results against the results using typical plasma used in semiconductor processing. The authors find that the beam generated plasma resulted in significantly lower current degradation in comparison to typical plasmas. Next, the authors evaluated the use of electron beam generated plasmas to process graphene-based devices by functionalizing graphene with fluorine, nitrogen, or oxygen to facilitate atomic layer deposition (ALD). The authors found that all adsorbed species resulted in successful ALD with varying impact on the transconductance of the graphene. Furthermore, the authors compare the ability of both beam generated plasma as well as a conventional low ion energy inductively coupled plasma (ICP) to remove silicon nitride (SiN) deposited on top of the graphene films. Our results indicate that, while both systems can remove SiN, an increase in the D/G ratio from 0.08 for unprocessed graphene to 0.22 to 0.26 for the beam generated plasma, while the ICP yielded values from 0.52 to 1.78. Generally, while some plasma-induced damage was seen for both plasma sources, a much wider process window as well as far less damage to CNTs and graphene was observed when using electron beam generated plasmas.

  16. Atomic and Molecular Layer Deposition for Enhanced Lithium Ion Battery Electrodes and Development of Conductive Metal Oxide/Carbon Composites

    NASA Astrophysics Data System (ADS)

    Travis, Jonathan

    The performance and safety of lithium-ion batteries (LIBs) are dependent on interfacial processes at the positive and negative electrodes. For example, the surface layers that form on cathodes and anodes are known to affect the kinetics and capacity of LIBs. Interfacial reactions between the electrolyte and the electrodes are also known to initiate electrolyte combustion during thermal runaway events that compromise battery safety. Atomic layer deposition (ALD) and molecular layer deposition (MLD) are thin film deposition techniques based on sequential, self-limiting surface reactions. ALD and MLD can deposit ultrathin and conformal films on high aspect ratio and porous substrates such as composite particulate electrodes in lithium-ion batteries. The effects of electrode surface modification via ALD and MLD are studied using a variety of techniques. It was found that sub-nm thick coatings of Al2O 3 deposited via ALD have beneficial effects on the stability of LIB anodes and cathodes. These same Al2O3 ALD films were found to improve the safety of graphite based anodes through prevention of exothermic solid electrolyte interface (SEI) degradation at elevated temperatures. Ultrathin and conformal metal alkoxide polymer films known as "metalcones" were grown utilizing MLD techniques with trimethylaluminum (TMA) or titanium tetrachloride (TiCl4) and organic diols or triols, such as ethylene glycol (EG), glycerol (GL) or hydroquinone (HQ), as the reactants. Pyrolysis of these metalcone films under inert gas conditions led to the development of conductive metal oxide/carbon composites. The composites were found to contain sp2 carbon using micro-Raman spectroscopy in the pyrolyzed films with pyrolysis temperatures ≥ 600°C. Four point probe measurements demonstrated that the graphitic sp2 carbon domains in the metalcone films grown using GL and HQ led to significant conductivity. The pyrolysis of conformal MLD films to obtain conductive metal oxide/carbon composite films

  17. Atoms in Action

    SciTech Connect

    2009-01-01

    This movie produced with Berkeley Lab's TEAM 0.5 microscope shows the growth of a hole and the atomic edge reconstruction in a graphene sheet. An electron beam focused to a spot on the sheet blows out the exposed carbon atoms to make the hole. The carbon atoms then reposition themselves to find a stable configuration. http://newscenter.lbl.gov/press-releases/2009/03/26/atoms-in-action/

  18. Metal atom oxidation laser

    DOEpatents

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-10-28

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides. (auth)

  19. Metal atom oxidation laser

    DOEpatents

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-10-28

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides.

  20. Reaction of benzene with atomic carbon: pathways to fulvenallene and the fulvenallenyl radical in extraterrestrial atmospheres and the interstellar medium.

    PubMed

    da Silva, Gabriel

    2014-06-05

    The reaction of benzene with ground-state atomic carbon, C((3)P), has been investigated using the G3X-K composite quantum chemical method. A suite of novel energetically favorable pathways that lead to previously unconsidered products are identified. Reaction is initiated by barrierless C atom cycloaddition to benzene on the triplet surface, producing a vibrationally excited [C7H6]* adduct that can dissociate to the cycloheptatrienyl radical (+ H) via a relatively loose transition state 4.4 kcal mol(-1) below the reactant energies. This study also identifies that this reaction adduct can isomerize to generate five-membered ring intermediates that can further dissociate to the global C7H5 minima, the fulvenallenyl radical (+ H), or to c-C5H4 and acetylene, with limiting barriers around 20 and 10 kcal mol(-1) below the reactants, respectively. If intersystem crossing to the singlet surface occurs, isomerization pathways that are lower-yet in energy are available leading to the C7H6 minima fulvenallene, with all barriers over 40 kcal mol(-1) below the reactants. From here further barrierless fragmentation to fulvenallenyl + H can proceed at ca. 25 kcal mol(-1) below the reactants. In the reducing atmospheres of planets like Jupiter and satellites like Titan, where benzene and C((3)P) are both expected, it is proposed that fulvenallene and the fulvenallenyl radical would be the dominant products of the C6H6 + C((3)P) reaction. Fulvenallenyl may also be a significant reaction product under collision-free conditions representative of the interstellar medium, although further work is required here to confirm the identity of the C7H5 radical product.

  1. How does the exchange of one oxygen atom with sulfur affect the catalytic cycle of carbonic anhydrase?

    PubMed

    Schenk, Stephan; Kesselmeier, Jürgen; Anders, Ernst

    2004-06-21

    We have extended our investigations of the carbonic anhydrase (CA) cycle with the model system [(H(3)N)(3)ZnOH](+) and CO(2) by studying further heterocumulenes and catalysts. We investigated the hydration of COS, an atmospheric trace gas. This reaction plays an important role in the global COS cycle since biological consumption, that is, uptake by higher plants, algae, lichens, and soil, represents the dominant terrestrial sink for this gas. In this context, CA has been identified by a member of our group as the key enzyme for the consumption of COS by conversion into CO(2) and H(2)S. We investigated the hydration mechanism of COS by using density functional theory to elucidate the details of the catalytic cycle. Calculations were first performed for the uncatalyzed gas phase reaction. The rate-determining step for direct reaction of COS with H(2)O has an energy barrier of deltaG=53.2 kcal mol(-1). We then employed the CA model system [(H(3)N)(3)ZnOH](+) (1) and studied the effect on the catalytic hydration mechanism of replacing an oxygen atom with sulfur. When COS enters the carbonic anhydrase cycle, the sulfur atom is incorporated into the catalyst to yield [(H(3)N)(3)ZnSH](+) (27) and CO(2). The activation energy of the nucleophilic attack on COS, which is the rate-determining step, is somewhat higher (20.1 kcal mol(-1) in the gas phase) than that previously reported for CO(2). The sulfur-containing model 27 is also capable of catalyzing the reaction of CO(2) to produce thiocarbonic acid. A larger barrier has to be overcome for the reaction of 27 with CO(2) compared to that for the reaction of 1 with CO(2). At a well-defined stage of this cycle, a different reaction path can emerge: a water molecule helps to regenerate the original catalyst 1 from 27, a process accompanied by the formation of thiocarbonic acid. We finally demonstrate that nature selected a surprisingly elegant and efficient group of reactants, the [L(3)ZnOH](+)/CO(2)/H(2)O system, that helps

  2. A New Nitrogenase Mechanism Using a CFe8S9 Model: Does H2 Elimination Activate the Complex to N2 Addition to the Central Carbon Atom?

    PubMed

    McKee, Michael L

    2016-02-11

    A truncated model of the FeMo cofactor is used to explore a new mechanism for the conversion of N2 to NH3 by the nitrogenase enzyme. After four initial protonation/reduction steps, the H4CFe8S9 cluster has two hydrogen atoms attached to sulfur, one hydrogen bridging two iron centers and one hydrogen bonded to carbon. The loss of the CH and FeHFe hydrogens as molecular hydrogen activates the cluster to addition of N2 to the carbon center. This unique step takes place at a nearly planar four-coordinate carbon center and leads to an intermediate with a significantly weakened N-N bond. A hydrogen attached to a sulfur atom is then transferred to the distal nitrogen atom. Additional prontonation/reduction steps are modeled by adding a hydrogen atom to sulfur and locating the transition states for transfer to nitrogen. The first NH3 is lost in a thermal neutral step, while the second step is endothermic. The loss of H2 activates the complex by reducing the barrier for N2 addition by 3.5 kcal/mol. Since this is the most difficult step in the mechanism, reducing the barrier for this step justifies the "extra expense" of H2 production.

  3. Restricted access carbon nanotubes for direct extraction of cadmium from human serum samples followed by atomic absorption spectrometry analysis.

    PubMed

    Barbosa, Adriano F; Barbosa, Valéria M P; Bettini, Jefferson; Luccas, Pedro O; Figueiredo, Eduardo C

    2015-01-01

    In this paper, we propose a new sorbent that is able to extract metal ions directly from untreated biological fluids, simultaneously excluding all proteins from these samples. The sorbent was obtained through the modification of carbon nanotubes (CNTs) with an external bovine serum albumin (BSA) layer, resulting in restricted access carbon nanotubes (RACNTs). The BSA layer was fixed through the interconnection between the amine groups of the BSA using glutaraldehyde as cross-linker. When a protein sample is percolated through a cartridge containing RACNTs and the sample pH is higher than the isoelectric point of the proteins, both proteins from the sample and the BSA layer are negatively ionized. Thus, an electrostatic repulsion prevents the interaction between the proteins from the sample on the RACNTs surface. At the same time, metal ions are adsorbed in the CNTs (core) after their passage through the chains of proteins. The Cd(2+) ion was selected for a proof-of-principle case to test the suitability of the RACNTs due to its toxicological relevance. RACNTs were able to extract Cd(2+) and exclude almost 100% of the proteins from the human serum samples in an online solid-phase extraction system coupled with thermospray flame furnace atomic absorption spectrometry. The limits of detection and quantification were 0.24 and 0.80 μg L(-1), respectively. The sampling frequency was 8.6h(-1), and the intra- and inter-day precisions at the 0.80, 15.0, and 30.0 μg L(-1) Cd(2+) levels were all lower than 10.1% (RSD). The recoveries obtained for human blood serum samples fortified with Cd(2+) ranged from 85.0% to 112.0%. The method was successfully applied to analyze Cd(2+) directly from six human blood serum samples without any pretreatment, and the observed concentrations ranged from

  4. Interaction of carbon atoms with Fe n, Fe n-, and Fe n+ clusters ( n=1-6)

    NASA Astrophysics Data System (ADS)

    Gutsev, Gennady L.; Bauschlicher, Charles W.

    2003-06-01

    The electronic and geometrical structures of the ground and exited states of Fe nC, Fe nC -, and Fe nC + ( n=1-6) are computed using density functional theory (DFT). Several exchange-correlation functionals are tested on FeC, for which a number of experimental results are available for comparison. Fe 2C and Fe 2C - have triangular high-spin ground states, while the ground state of Fe 2C + is a linear asymmetric Fe-C-Fe doublet whose spins at the iron sites are antiferromagnetically coupled. The natural bond analysis (NBO) allows us to qualitatively describe the nature of super exchange coupling in Fe 2C +. There is a competition between twofold and threefold sites in the Fe 3C species. Carbon is threefold coordinated in the Fe 4C and Fe 6C species, while it is fourfold coordinated in the Fe 5C clusters. Generally, attachment of a carbon atom reduces the number of unpaired electrons of an iron cluster. The maximum reduction of four is found for the largest cluster, Fe 6C. The C-Fe n bond energies in the neutral clusters are rather high, ranging from 5.5 (Fe 2C) to 6.5 eV (Fe 6C). These energies are not significantly affected by attachment or detachment of an electron to/from a Fe nC cluster. Surprisingly, the Fe-Fe n-1 , Fe-Fe n-1 C, and Fe-Fe nC bond energies are found to be nearly the same for given n. The results of our computations are in reasonable agreement with experimental data.

  5. Atomic layer deposition of high-k dielectrics on single-walled carbon nanotubes: a Raman study.

    PubMed

    Liyanage, Luckshitha Suriyasena; Cott, Daire J; Delabie, Annelies; Van Elshocht, Sven; Bao, Zhenan; Wong, H-S Philip

    2013-06-21

    Single-wall carbon nanotubes (SWCNTs) have great potential to become the channel material for future high-speed transistor technology. However, to realize a carbon nanotube field effect transistor (CNTFET) with excellent gate control, the high-k dielectrics between the CNT and the metal gate must have superb electrical properties and extremely high uniformity. Thus it is essential to understand the interactions between high-k materials and the SWCNTs to effectively control the transistor characteristics. In this study, we investigate the effects of atomic layer deposited (ALD) high-k dielectrics (Al2O3 and HfO2) on SWCNTs using Raman spectroscopy. We subjected the SWCNTs to various ALD cycles and studied the nucleation and growth of ALD dielectrics at defect sites using scanning electron microscopy and transmission electron microscopy images. We analyzed these samples using Raman spectroscopy and x-ray photoelectron spectroscopy. The Raman peak shifts of the G-peak and the 2D (G') peaks suggest doping and stress induced effects on the CNTs by the surrounding high-k oxide environment. Trends in the G-peak FWHM and G/D-peak ratios were identified and compared between Al2O3 and HfO2. We confirmed the ALD-deposited HfO2 is polycrystalline using x-ray diffraction and analyzed dielectric-CNT bonding states using XPS measurements. This study provides insights on the effects of ALD high-k materials on SWCNTs for future high-speed transistor applications.

  6. Atomic layer deposition of high-k dielectrics on single-walled carbon nanotubes: a Raman study

    NASA Astrophysics Data System (ADS)

    Suriyasena Liyanage, Luckshitha; Cott, Daire J.; Delabie, Annelies; Van Elshocht, Sven; Bao, Zhenan; Wong, H.-S. Philip

    2013-06-01

    Single-wall carbon nanotubes (SWCNTs) have great potential to become the channel material for future high-speed transistor technology. However, to realize a carbon nanotube field effect transistor (CNTFET) with excellent gate control, the high-k dielectrics between the CNT and the metal gate must have superb electrical properties and extremely high uniformity. Thus it is essential to understand the interactions between high-k materials and the SWCNTs to effectively control the transistor characteristics. In this study, we investigate the effects of atomic layer deposited (ALD) high-k dielectrics (Al2O3 and HfO2) on SWCNTs using Raman spectroscopy. We subjected the SWCNTs to various ALD cycles and studied the nucleation and growth of ALD dielectrics at defect sites using scanning electron microscopy and transmission electron microscopy images. We analyzed these samples using Raman spectroscopy and x-ray photoelectron spectroscopy. The Raman peak shifts of the G-peak and the 2D (G‧) peaks suggest doping and stress induced effects on the CNTs by the surrounding high-k oxide environment. Trends in the G-peak FWHM and G/D-peak ratios were identified and compared between Al2O3 and HfO2. We confirmed the ALD-deposited HfO2 is polycrystalline using x-ray diffraction and analyzed dielectric-CNT bonding states using XPS measurements. This study provides insights on the effects of ALD high-k materials on SWCNTs for future high-speed transistor applications.

  7. Study of double bond equivalents and the numbers of carbon and oxygen atom distribution of dissolved organic matter with negative-mode FT-ICR MS.

    PubMed

    Bae, EunJung; Yeo, In Joon; Jeong, Byungkwan; Shin, Yongsik; Shin, Kyung-Hoon; Kim, Sunghwan

    2011-06-01

    A strong linear relationship was observed between the average double bond equivalence (DBE) and the ratio of carbon to oxygen atoms in oxygenated compounds of dissolved organic matter (DOM). Data were acquired by a Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS), equipped with a negative-mode electrospray ionization source. The slope and y-intercepts extracted from the linear relationship can be used to compare DOM samples originating from different locations. Significant differences in these parameters were observed between inland riverine and offshore coastal DOM samples. Offshore coastal DOM molecules underwent a change of one DBE for each removal or addition of two oxygen atoms. This suggested the existence of multiple carboxyl groups, each of which contains a double bond and two oxygen atoms. Inland riverine samples exhibited a change of ~1.5 DBE following the addition or removal of two oxygen atoms. This extra change in DBE was attributed to cyclic structures or unsaturated chemical bonds. The DBE value with maximum relative abundance and the minimum DBE value for each class of oxygenated compounds showed that approximately two oxygen atoms contributed to a unity change in DBE. The qualitative analyses given here are in a good agreement with results obtained from analyses using orthogonal analytical techniques. This study demonstrates that DBE and the carbon number distribution, observed by high resolution mass spectrometry, can be valuable in elucidating and comparing structural features of oxygenated molecules of DOM.

  8. Pretransition and progressive softening of bovine carbonic anhydrase II as probed by single molecule atomic force microscopy

    PubMed Central

    Afrin, Rehana; Alam, Mohammad T.; Ikai, Atsushi

    2005-01-01

    To develop a simple method for probing the physical state of surface adsorbed proteins, we adopted the force curve mode of an atomic force microscope (AFM) to extract information on the mechanical properties of surface immobilized bovine carbonic anhydrase II under native conditions and in the course of guanidinium chloride–induced denaturation. A progressive increase in the population of individually softened molecules was probed under mildly to fully denaturing conditions. The use of the approach regime of force curves gave information regarding the height and rigidity of the molecule under compressive stress, whereas use of the retracting regime of the curves gave information about the tensile characteristics of the protein. The results showed that protein molecules at the beginning of the transition region possessed slightly more flattened and significantly more softened conformations compared with that of native molecules, but were still not fully denatured, in agreement with results based on solution studies. Thus the force curve mode of an AFM was shown to be sensitive enough to provide information concerning the different physical states of single molecules of globular proteins. PMID:15929995

  9. UHV-STM of single-walled carbon nanotubes in registration with the atomic lattices of silicon surfaces

    NASA Astrophysics Data System (ADS)

    Albrecht, Peter

    2005-03-01

    A room-temperature UHV-STM is used to elucidate the registration dependence of the electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs) adsorbed onto silicon surfaces. The SWCNTs are deposited onto the Si surface in situ using a dry contact transfer (DCT) technique [1], with the resultant pristine SWCNT-Si interface enabling a joint atomic-resolution topographic and spectroscopic study of individual SWCNTs on both clean and H-passivated Si(100)-2x1 surfaces. Pronounced variations in the I-V and dI/dV-V spectra acquired along an isolated SWCNT were found to correlate with a transition from parallel to perpendicular alignment of the tube with respect to the dimer rows of the clean Si surface. Recent theoretical work [2] suggests that SWCNT-Si alignment is indeed energetically favorable and may give rise to novel nanotube-surface interactions unobserved in previous STM studies of SWCNTs in contact with a metallic substrate. [1] P.M. Albrecht and J.W. Lyding, APL 83, 5029 (2003). [2] W. Orellana, R.H. Miwa, and A. Fazzio, PRL 91, 166802 (2003).

  10. Synthesis of carbon nanotube-nickel nanocomposites using atomic layer deposition for high-performance non-enzymatic glucose sensing.

    PubMed

    Choi, Taejin; Kim, Soo Hyeon; Lee, Chang Wan; Kim, Hangil; Choi, Sang-Kyung; Kim, Soo-Hyun; Kim, Eunkyoung; Park, Jusang; Kim, Hyungjun

    2015-01-15

    A useful strategy has been developed to fabricate carbon-nanotube-nickel (CNT-Ni) nanocomposites through atomic layer deposition (ALD) of Ni and chemical vapor deposition (CVD) of functionalized CNTs. Various techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS), were used to characterize the morphology and the structure of as-prepared samples. It was confirmed that the products possess uniform Ni nanoparticles that are constructed by finely controlled deposition of Ni onto oxygen or bromine functionalized CNT surface. Electrochemical studies indicate that the CNT-Ni nanocomposites exhibit high electrocatalytic activity for glucose oxidation in alkaline solutions, which enables the products to be used in enzyme-free electrochemical sensors for glucose determination. It was demonstrated that the CNT-Ni nanocomposite-based glucose biosensor offers a variety of merits, such as a wide linear response window for glucose concentrations of 5 μM-2 mM, short response time (3 s), a low detection limit (2 μM), high sensitivity (1384.1 μA mM(-1) cm(-2)), and good selectivity and repeatability.

  11. Fiber containment for improved laboratory handling and uniform nanocoating of milligram quantities of carbon nanotubes by atomic layer deposition.

    PubMed

    Devine, Christina K; Oldham, Christopher J; Jur, Jesse S; Gong, Bo; Parsons, Gregory N

    2011-12-06

    The presence of nanostructured materials in the workplace is bringing attention to the importance of safe practices for nanomaterial handling. We explored novel fiber containment methods to improve the handling of carbon nanotube (CNT) powders in the laboratory while simultaneously allowing highly uniform and controlled atomic layer deposition (ALD) coatings on the nanotubes, down to less than 4 nm on some CNT materials. Moreover, the procedure yields uniform coatings on milligram quantities of nanotubes using a conventional viscous flow reactor system, circumventing the need for specialized fluidized bed or rotary ALD reactors for laboratory-scale studies. We explored both fiber bundles and fiber baskets as possible containment methods and conclude that the baskets are more suitable for coating studies. An extended precursor and reactant dose and soak periods allowed the gases to diffuse through the fiber containment, and the ALD coating thickness scaled linearly with the number of ALD cycles. The extended dose period produced thicker coatings compared to typical doses on CNT controls not encased in the fibers, suggesting some effects due to the extended reactant dose. Film growth was compared on a range of single-walled NTs, double-walled NTs, and acid-functionalized multiwalled NTs, and we found that ultrathin coatings were most readily controlled on the multiwalled NTs.

  12. Impact of the atomic layer deposition precursors diffusion on solid-state carbon nanotube based supercapacitors performances.

    PubMed

    Fiorentino, Giuseppe; Vollebregt, Sten; Tichelaar, F D; Ishihara, Ryoichi; Sarro, Pasqualina M

    2015-02-13

    A study on the impact of atomic layer deposition (ALD) precursors diffusion on the performance of solid-state miniaturized nanostructure capacitor array is presented. Three-dimensional nanostructured capacitor array based on double conformal coating of multiwalled carbon nanotubes (MWCNTs) bundles is realized using ALD to deposit Al2O3 as dielectric layer and TiN as high aspect-ratio conformal counter-electrode on 2 μm long MWCNT bundles. The devices have a small footprint (from 100 μm(2) to 2500 μm(2)) and are realized using an IC wafer-scale manufacturing process with high reproducibility (≤0.3E-12F deviation). To evaluate the enhancement of the electrode surface, the measured capacitance values are compared to a lumped circuital model. The observed discrepancies are explained with a partial coating of the CNT, that determine a limited use of the available electrode surface area. To analyze the CNT coating effectiveness, the ALD precursors diffusions inside the CNT bundle is studied using a Knudsen diffusion mechanism.

  13. Synthesis of carbon nanofibers by CVD as a catalyst support material using atomically ordered Ni3C nanoparticles

    NASA Astrophysics Data System (ADS)

    Li, Meifeng; Li, Na; Shao, Wei; Zhou, Chungen

    2016-12-01

    Atomically ordered nickel carbide (Ni3C) nanoparticles in polygonal shapes were prepared through the reduction of nickelocene. A novel type of carbon nanofiber (CNF) with twisted conformation was synthesized successfully by catalytic chemical vapor deposition (CCVD) using the obtained Ni3C nanoparticles at a relatively low temperature of 350 °C, which is below the lower limit temperature of 400 °C for the growth of CNFs using metal catalysts. The growth mechanism of the twisted CNFs from Ni3C was freshly derived based on the detailed characterizations. Compared with the growth of CNFs from Ni, graphene layers nucleate at monoatomic step edges and grow in a layer-by-layer manner, while the rotation of the polygonal Ni3C nanoparticles fabricates the twisted conformation during the CNF growth. The electrochemical activity and performance of the twisted CNFs loaded with Pt as electrode catalysts for a polymer electrolyte membrane fuel cell (PEMFC) were measured to be better than those of straight CNFs grown from Ni nanoparticles at 500 °C, since the specific surface conformation helps to make the loaded Pt more homogeneous.

  14. Direct formation of anatase TiO2 nanoparticles on carbon nanotubes by atomic layer deposition and their photocatalytic properties

    NASA Astrophysics Data System (ADS)

    Huang, Sheng-Hsin; Liao, Shih-Yun; Wang, Chih-Chieh; Kei, Chi-Chung; Gan, Jon-Yiew; Perng, Tsong-Pyng

    2016-10-01

    TiO2 with different morphology was deposited on acid-treated multi-walled carbon nanotubes (CNTs) by atomic layer deposition at 100 °C-300 °C to form a TiO2@CNT structure. The TiO2 fabricated at 100 °C was an amorphous film, but became crystalline anatase nanoparticles when fabricated at 200 °C and 300 °C. The saturation growth rates of TiO2 nanoparticles at 300 °C were about 1.5 and 0.4 Å/cycle for substrate-enhanced growth and linear growth processes, respectively. It was found that the rate constants for methylene blue degradation by the TiO2@CNT structure formed at 300 °C were more suitable to fit with second-order reaction. The size of 9 nm exhibited the best degradation efficiency, because of the high specific area and appropriate diffusion length for the electrons and holes.

  15. Fabrication and characterization of tunnel barriers in a multi-walled carbon nanotube formed by argon atom beam irradiation

    SciTech Connect

    Tomizawa, H.; Yamaguchi, T.; Akita, S.; Ishibashi, K.

    2015-07-28

    We have evaluated tunnel barriers formed in multi-walled carbon nanotubes (MWNTs) by an Ar atom beam irradiation method and applied the technique to fabricate coupled double quantum dots. The two-terminal resistance of the individual MWNTs was increased owing to local damage caused by the Ar beam irradiation. The temperature dependence of the current through a single barrier suggested two different contributions to its Arrhenius plot, i.e., formed by direct tunneling through the barrier and by thermal activation over the barrier. The height of the formed barriers was estimated. The fabrication technique was used to produce coupled double quantum dots with serially formed triple barriers on a MWNT. The current measured at 1.5 K as a function of two side-gate voltages resulted in a honeycomb-like charge stability diagram, which confirmed the formation of the double dots. The characteristic parameters of the double quantum dots were calculated, and the feasibility of the technique is discussed.

  16. Fibrous Containment for Improved Laboratory Handling and Uniform Nanocoating of Milligram Quantities of Carbon Nanotubes by Atomic Layer Deposition

    PubMed Central

    Devine, Christina K.; Oldham, Christopher J.; Jur, Jesse S.; Gong, Bo; Parsons, Gregory N.

    2011-01-01

    The presence of nanostructured materials in the work place is bringing attention to the importance of safe practices for nanomaterial handling. We explored novel fiber containment methods to improve the handling of carbon nanotube (CNT) powders in the laboratory, while simultaneously allowing highly uniform and controlled atomic layer deposition (ALD) coatings on the nanotubes, down to less than 4 nm on some CNT materials. Moreover, the procedure yields uniform coatings on milligram quantities of nanotubes using a conventional viscous flow reactor system, circumventing the need for specialized fluidized bed or rotary ALD reactors for lab-scale studies. We explored both fiber bundles and fiber baskets as possible containment methods and conclude that the baskets are more suitable for coating studies. An extended precursor and reactant dose and soak periods allowed the gases to diffuse through the fiber containment, and the ALD coating thickness scaled linearly with the number of ALD cycles. The extended dose period produced thicker coatings compared with typical doses onto CNT controls not encased in the fibers, suggesting some effects due to the extended reactant dose. Film growth was compared on a range of single wall NTs, double wall NTs, and acid functionalized multiwall NTs and we found that ultrathin coatings were most readily controlled on the multi-walled NTs. PMID:22070742

  17. Materials design for electrocatalytic carbon capture

    NASA Astrophysics Data System (ADS)

    Tan, Xin; Tahini, Hassan A.; Smith, Sean C.

    2016-05-01

    We discuss our philosophy for implementation of the Materials Genome Initiative through an integrated materials design strategy, exemplified here in the context of electrocatalytic capture and separation of CO2 gas. We identify for a group of 1:1 X-N graphene analogue materials that electro-responsive switchable CO2 binding behavior correlates with a change in the preferred binding site from N to the adjacent X atom as negative charge is introduced into the system. A reconsideration of conductive N-doped graphene yields the discovery that the N-dopant is able to induce electrocatalytic binding of multiple CO2 molecules at the adjacent carbon sites.

  18. Metal content of biopsies adjacent to dental cast alloys.

    PubMed

    Garhammer, Pauline; Schmalz, G; Hiller, K-A; Reitinger, T

    2003-06-01

    Single case reports indicate that components of dental alloys accumulate in the adjacent soft tissue of the oral cavity. However, data on a wider range of dental alloys and patient groups are scarce. Therefore, the aim of the present study was to examine the metal content of oral tissues adjacent to dental alloys showing persisting signs of inflammation or other discoloration (affected sites) and of healthy control sites with no adjacent metal restoration in 28 patients. The composition of the adjacent alloys was analyzed and compared to the alloy components in the affected sites. Tissue analysis was performed using atomic absorption spectroscopy. Alloy analysis was performed with energy-dispersive X-ray analysis. In the affected sites, the metals Ag, Au, Cu, and Pd prevailed compared to control sites, reflecting the frequency distribution of single metals in the adjacent alloys. In most cases (84%), at least one of the analyzed metals was a component of the alloy and also detected in the tissue. Metal components from almost all dental cast alloys can be detected in adjacent tissue.

  19. Atomic structure of PtCu nanoparticles in PtCu/C catalysts prepared by simultaneous and sequential deposition of components on carbon support

    NASA Astrophysics Data System (ADS)

    Bugaev, L. A.; Srabionyan, V. V.; Pryadchenko, V. V.; Bugaev, A. L.; Avakyan, L. A.; Belenov, S. V.; Guterman, V. E.

    2016-05-01

    Nanocatalysts PtCu/C with different distribution of components in bimetallic PtCu nanoparticles (NPs) were synthesized by simultaneous and sequential deposition of Cu and Pt on carbon support. Electrochemical stability of the obtained samples PtCu/C was studied using the cyclic voltammetry. Characterization of atomic structure of as prepared PtCu NPs and obtained after acid treatment was performed by Pt L 3- and Cu K-edge EXAFS using the technique for determining local structure parameters of the absorbing atom under strong correlations among them. EXAFS derived parameters were used for generation of structural models of PtCu NPs by the method of cluster simulations. Within this approach, the models of atomic structure of PtCu NPs obtained by the two methods of synthesis, before and after post treatment and after two months from their preparation were revealed.

  20. Polarizabilities and van der Waals C6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms.

    PubMed

    Saidi, Wissam A; Norman, Patrick

    2016-07-14

    The van der Waals C6 coefficients of fullerenes are shown to exhibit an anomalous dependence on the number of carbon atoms N such that C6 ∝ N(2.2) as predicted using state-of-the-art quantum mechanical calculations based on fullerenes with small sizes, and N(2.75) as predicted using a classical-metallic spherical-shell approximation of the fullerenes. We use an atomistic electrodynamics model where each carbon atom is described by a polarizable object to extend the quantum mechanical calculations to larger fullerenes. The parameters of this model are optimized to describe accurately the static and complex polarizabilities of the fullerenes by fitting against accurate ab initio calculations. This model shows that C6 ∝ N(2.8), which is supportive of the classical-metallic spherical-shell approximation. Additionally, we show that the anomalous dependence of the polarizability on N is attributed to the electric charge term, while the dipole-dipole term scales almost linearly with the number of carbon atoms.

  1. Effects of molecular size and structure on self-diffusion coefficient and viscosity for saturated hydrocarbons having six carbon atoms.

    PubMed

    Iwahashi, Makio; Kasahara, Yasutoshi

    2007-01-01

    Self-diffusion coefficients and viscosities for the saturated hydrocarbons having six carbon atoms such as hexane, 2-methylpentane (2MP), 3-methylpentane (3MP), 2,2-dimethylbutane (22DMB), 2,3-dimethylbutane (23DMB), methylcyclopentane (McP) and cyclohexane (cH) were measured at various constant temperatures; obtained results were discussed in connection with their molar volumes, molecular structures and thermodynamic properties. The values of self-diffusion coefficients as the microscopic property were inversely proportional to those of viscosities as the macroscopic property. The order of their viscosities was almost same to those of their melting temperatures and enthalpies of fusion, which reflect the attractive interactions among their molecules. On the other hand, the order of the self-diffusion coefficients inversely related to the order of the melting temperatures and the enthalpies of the fusion. Namely, the compound having the larger attractive interaction mostly shows the less mobility in its liquid state, e.g., cyclohexane (cH), having the largest attractive interaction and the smallest molar volume exhibits an extremely large viscosity and small self-diffusion coefficient comparing with other hydrocarbons. However, a significant exception was 22DMB, being most close to a sphere: In spite of the smallest attractive interaction and the largest molar volume of 22DMB in the all samples, it has the thirdly larger viscosity and the thirdly smaller self-diffusion coefficient. Consequently, the dynamical properties such as self-diffusion and viscosity for the saturated hydrocarbons are determined not only by their attractive interactions but also by their molecular structures.

  2. Synergic effect of atomic oxygen and outgassing phenomena on Carbon/SiC composites for space applications

    NASA Astrophysics Data System (ADS)

    Albano, Marta

    so that sublimation and ablation easily can take place. The key role played by carbon composites in re-entry environment is due to their high stability at high temperature, preserving their mechanical properties. However, most of these applications involve extended time periods in oxidizing environments where carbon reacts rapidly with oxygen at temperatures as low as 770K and the composites are subjected to oxidation degradation. For these reasons coated C/C and C/SiC composites are the most promising materials for the exposed surface of a thermal protection system. The modern approaches to a design of such materials assume broad application of mathematical and physical simulation methods. But mathematical simulation is impossible if there is no true information available on the characteristics (properties) of objects analyzed. In the majority of cases in practice the direct measurement of materials thermo physical properties, especially of complex composition, is impossible. There is only one way which permits to overcome these complexities - the indirect measurement. Mathematically, such an approach is usually formulated as a solution of the inverse problem: through direct measurements of system's state (temperature, component concentration, etc.) define the properties of a system analyzed, for example, the materials thermophysical characteristics. Violation of cause-and-effect relations in the statement of these problems results in their correctness in mathematical sense (i.e., the absence of existence and/or uniqueness and/or stability of the solution). Hence to solve such problems special methods are developed usually called regularized. In order to guarantee the success of a space structure there is the necessity to study the synergic effects of all the challenges that the harsh space environment place to the structure. For this reason here is presented a joint experimental study on synergic effects on C/SiC composites. Outgassing and atomic oxygen corrosion

  3. Effects of carbon atom parity and alkyl side chain length on the crystallization and morphology of biscarbamates, a set of model compounds for polyurethanes.

    PubMed

    Khan, Mostofa Kamal; Sundararajan, Pudupadi R

    2011-07-14

    Solid state morphology and crystallization behavior of a homologous series of biscarbamate molecules having varying alkyl side chain lengths with different carbon atom parity were investigated. These are model compounds for polyurethanes. We synthesized a set of biscarbamates with double hydrogen bonding motifs separated by a (CH(2))(6) spacer and with alkyl side chains of various lengths ranging from C(3) to C(18) at the ends. Thermal analysis showed an odd-even alternation in their melting temperatures and heats of fusion, with the odd number of carbon atoms in the side chain having higher melting temperatures and heats of fusion than the even numbered ones, in contrast to the case of n-alkanes. The effect of carbon atom parity in the alkyl side chains on the spherulite size, spherulite growth rate, and isothermal crystallization kinetics was studied. Although the spherulite size increases with the alkyl side chain length, the maximum is seen at an intermediate length and not with a short or long alkyl chain for both the odd and even series. Along this series of molecules, a maximum in spherulite size, spherulite growth rate, and rate of crystallization is seen for C(7)C(6) (odd series) and C(8)C(6) (even series) biscarbamates. There is a significant difference in spherulite size with respect to carbon atom parity in the alkyl side chains as well as sample preparation protocol. Hence the length of the alkyl side chain, carbon atom parity in the alkyl side chains, and the sample preparation protocol (i.e., quenching versus slow cooling) play an important role in the morphology of these molecules. We rationalize this behavior with the relative contributions of hydrogen bonding and van der Waals forces as discerned from IR spectroscopy. While the van der Waals interaction increases with the alkyl side chain length in this series, the hydrogen bond contribution remains invariant. The rate of crystallization follows the trend seen with the spherulitic growth. The

  4. Evaluation of an improved atomic data basis for carbon in UEDGE emission modeling for L-mode plasmas in DIII-D

    NASA Astrophysics Data System (ADS)

    Muñoz Burgos, J. M.; Leonard, A. W.; Loch, S. D.; Ballance, C. P.

    2013-07-01

    New scaled carbon atomic electron-impact excitation data is utilized to evaluate comparisons between experimental measurements and fluid emission modeling of detached plasmas at DIII-D. The C I and C II modeled emission lines for 909.8 and 514.7 nm were overestimated by a factor of 10-20 than observed experimentally for the inner leg, while the outer leg was within a factor of 2. Due to higher modeled emissions, a previous study using the UEDGE code predicted that a higher amount of carbon was required to achieve a detached outboard divertor plasma in L-mode at DIII-D. The line emission predicted by using the new scaled carbon data yields closer results when compared against experiment. We also compare modeling and measurements of Dα emission from neutral deuterium against predictions from newly calculated R-Matrix with pseudostates data available at the ADAS database.

  5. Atom probe study of the carbon distribution in a hardened martensitic hot-work tool steel X38CrMoV5-1.

    PubMed

    Lerchbacher, Christoph; Zinner, Silvia; Leitner, Harald

    2012-07-01

    The microstructure of the hardened common hot-work tool steel X38CrMoV5-1 has been characterized by atom probe tomography with the focus on the carbon distribution. Samples quenched with technically relevant cooling parameters λ from 0.1 (30 K/s) to 12 (0.25 K/s) have been investigated. The parameter λ is an industrially commonly used exponential cooling parameter, representing the cooling time from 800 to 500 °C in seconds divided with hundred. In all samples pronounced carbon segregation to dislocations and cluster formation could be observed after quenching. Carbon enriched interlath films with peak carbon levels of 6-10 at.%, which have been identified to be retained austenite by TEM, show a thickness increase with increasing λ. Therefore, the fraction of total carbon staying in the austenite grows. This carbon is not available for the tempering induced precipitation of secondary carbides in the bulk. Through all samples no segregation of any substitutional elements takes place. Charpy impact testing and fracture surface analysis of the hardened samples reveal the cooling rate induced microstructural distinctions.

  6. In-situ surface and interface study of atomic oxygen modified carbon containing porous low-κ dielectric films for barrier layer applications

    NASA Astrophysics Data System (ADS)

    Bogan, J.; Lundy, R.; P. McCoy, A.; O'Connor, R.; Byrne, C.; Walsh, L.; Casey, P.; Hughes, G.

    2016-09-01

    The surface treatment of ultralow-κ dielectric layers by exposure to atomic oxygen is presented as a potential mechanism to modify the chemical composition of the dielectric surface to facilitate copper diffusion barrier layer formation. High carbon content, low-κ dielectric films of varying porosity were exposed to atomic oxygen treatments at room temperature, and x-ray photoelectron spectroscopy studies reveal both the depletion of carbon and the incorporation of oxygen at the surface. Subsequent dynamic water contact angle measurements show that the chemically modified surfaces become more hydrophilic after treatment, suggesting that the substrates have become more "SiO2-like" at the near surface region. This treatment is shown to be thermally stable up to 400 °C. High resolution electron energy loss spectroscopy elemental profiles confirm the localised removal of carbon from the surface region. Manganese (≈1 nm) was subsequently deposited on the modified substrates and thermally annealed to form surface localized MnSiO3 based barrier layers. The energy-dispersive X-ray spectroscopy elemental maps show that the atomic oxygen treatments facilitate the formation of a continuous manganese silicate barrier within dense low-k films, but significant manganese diffusion is observed in the case of porous substrates, negatively impacting the formation of a discrete barrier layer. Ultimately, the atomic oxygen treatment proves effective in modifying the surface of non-porous dielectrics while continuing to facilitate barrier formation. However, in the case of high porosity films, diffusion of manganese into the bulk film remains a critical issue.

  7. Warm ISM in the Sagittarius A Complex. I. Mid-J CO, atomic carbon, ionized atomic carbon, and ionized nitrogen sub-mm/FIR line observations with the Herschel-HIFI and NANTEN2/SMART telescopes

    NASA Astrophysics Data System (ADS)

    García, P.; Simon, R.; Stutzki, J.; Güsten, R.; Requena-Torres, M. A.; Higgins, R.

    2016-04-01

    Aims: We investigate the spatial and spectral distribution of the local standard of rest (LSR) velocity resolved submillimetre emission from the warm (25-90 K) gas in the Sgr A Complex, located in the Galactic centre. Methods: We present large-scale submillimetre heterodyne observations towards the Sgr A Complex covering ~300 arcmin2. These data were obtained in the frame of the Herschel EXtraGALactic guaranteed time key program (HEXGAL) with the Herschel-HIFI satellite and are complemented with submillimetre observations obtained with the NANTEN2/SMART telescope as part of the NANTEN2/SMART Central Nuclear Zone Survey. The observed species are CO(J = 4-3) at 461.0 GHz observed with the NANTEN2/SMART telescope, and [CI] 3P1-3P0 at 492.2 GHz, [CI] 3P2-3P1 at 809.3 GHz, [NII] 3P1-3P0 at 1461.1 GHz, and [CII] 2P3/2-2P1/2 at 1900.5 GHz observed with the Herschel-HIFI satellite. The observations are presented in a 1 km s-1 spectral resolution and a spatial resolution ranging from 46 arcsec to 28 arcsec. The spectral coverage of the three lower frequency lines is ±200 km s-1, while in the two high frequency lines, the upper LSR velocity limit is +94 km s-1 and +145 km s-1 for the [NII] and [CII] lines, respectively. Results: The spatial distribution of the emission in all lines is very widespread. The bulk of the carbon monoxide emission is found towards Galactic latitudes below the Galactic plane, and all the known molecular clouds are identified. Both neutral atomic carbon lines have their brightest emission associated with the +50 km s-1 cloud. Their spatial distribution at this LSR velocity describes a crescent-shape structure, which is probably the result of interaction with the energetic event (one or several supernovae explosions) that gave origin to the non-thermal Sgr A-East source. The [CII] and [NII] emissions have most of their flux associated with the thermal arched-filaments and the H region and bright spots in [CII] emission towards the central nuclear

  8. Investigation of diamond-like carbon samples as a charge state conversion surface for neutral atom imaging detectors in space applications

    NASA Astrophysics Data System (ADS)

    Brigitte Neuland, Maike; Riedo, Andreas; Scheer, Jürgen; Wurz, Peter

    2014-05-01

    The detection of energetic neutral atoms is a substantial requirement on every space mission mapping particle populations of a planetary magnetosphere or plasma of the interstellar medium. For imaging neutrals, these first have to be ionized. Regarding the constraints of weight, volume and power consumption, the technique of surface ionization complies with all specifications of a space mission. Particularly low energy neutral atoms, which cannot be ionized by passing through a foil, are ionized by scattering on a charge state conversion surface. Since more than 30 years intense research work is done to find suitable materials for use as charge state conversion surfaces. Crucial parameters are the ionisation efficiency of the surface material and the scattering properties. Against all expectations, insulators showed very promising characteristics for serving as conversion surfaces. Particularly diamond-like carbon was proven advantageously: While efficiently ionising incoming neutral atoms, diamond stands out by its durability and chemical inertness. In the IBEX-Lo sensor, a diamond-like carbon surface is used for ionisation of neutral atoms. Energy resolved maps of neutral atoms from the IBEX mission revealed phenomena of the interaction between heliosphere and local interstellar medium (LISM) that demand for new theory and explanations [McComas et al., 2011]. Building on the successes of the IBEX mission, a follow up mission concept to further explore the boundaries of the heliosphere already exists. The Interstellar MApping Probe (IMAP) is planned to map neutral atoms in a larger energy range and with a distinct better angular resolution and sensitivity than IBEX [McComas et al.]. The aspired performance of the IMAP sensors implies also for charge state conversion surfaces with improved characteristics. We investigated samples of diamond-like carbon, manufactured by the chemical vapour and pulsed laser deposition method, regarding their ionisation efficiency

  9. Evolution of the atomic order and valence state of rare-earth atoms and uranium in a new carbon-metal composite—diphthalocyanine pyrolysate C64H32N16 Me ( Me = Y, La, Ce, Eu, and U)

    NASA Astrophysics Data System (ADS)

    Sovestnov, A. E.; Kapustin, V. K.; Tikhonov, V. I.; Fomin, E. V.; Chernenkov, Yu. P.

    2014-08-01

    The structure of a metal-carbon composite formed by the pyrolysis of diphthalocyanine of some rare-earth elements (Y, La, Ce, Eu) and uranium in the temperature range T ann = 800-1700°C has been investigated for the first time by the methods of X-ray diffraction analysis and X-ray line shift. It has been shown that, in the general case, the studied pyrolysates consist of three phases. One phase corresponds to the structure of graphite. The second phase corresponds to nitrides, carbides, and oxides of basic metal elements with a crystallite size ranging from 5 to 100 nm. The third phase is amorphous or consisting of crystallites with a size of ˜1 nm. It has been found that all the basic elements (Y, La, Ce, Eu, U) and incorporated iodine atoms in the third phase are in a chemically bound state. The previously unobserved electronic configurations have been revealed for europium. The possibility of including not only atoms of elements forming diphthalocyanine but also other elements (for example, iodine) in the composite structure is of interest, in particular, for the creation of a thermally, chemically, and radiation resistant metal-carbon matrix for the radioactive waste storage.

  10. Giant Molecular Clouds with High Abundance of Atomic Carbon and Cyano Radical in the Milky Way's Central Molecular Zone

    NASA Astrophysics Data System (ADS)

    Tanaka, Kunihiko; Oka, Tomoharu; Nagai, Makoto; Kamegai, Kazuhisa

    2015-08-01

    The central 400 pc region of the Milky Way Galaxy is the closest galactic central region to us, providing a unique opportunity to detailedly investigate gas dynamics, star formation activity, and chemistry under the extreme environment of galactic centers, where the presence of bar, intense UV/cosmic-ray fluxes, high degree of turbulence may significantly affect those processes. We report the results of molecular line surveys toward the Milky Way's central molecular zone (CMZ) performed with the ASTE 10m telescope, the Mopra 22m telescope, and the Nobeyama 45 m telescope. With the observations of the 500 GHz [CI] fine structure line of atomic carbon (C0), we have found a molecular cloud structure with remarkably bright [CI] emission in the Sgr A comlex in the innermost 20 pc region. The [CI] cloud is more extended than the GMCs in the region, and appears to connect the northern part of the 50 kms-1 (M-0.02-0.07) and the circumnuclear disk (CND), though no corresponding structures are visible in other molecular lines. The [C0]/[CO] abundance ratio is measured to be 0.5-2, which is 2-10 times those measured to the clouds at larger Galactic radii. This high ratio is close to the values measured toward centers of galaxies with starburst and AGN, suggesting that the chemical state of the cloud is similar to that in those active galaxies. We have also found a large scale gradient of the cyano radical (CN) abundance toward the Galactic center in the innermost 100 pc radius, showing near the Sgr A complex. We suggest that the cloud with high C0 and CN abundance is a feature formed as a result of inward transfer of diffuse molecular gas by the bar potential in the inner Galaxy, in which PDR-like chemical composition remains preserved, and that thus the [CI] cloud could be deeply related to formation of the GMCs and star formation in the CMZ. We also discuss other possible mechanisms to enhance C0 and CN abundances, including the enhanced cosmic-ray dissociation ratio.

  11. Proposal for Testing and Validation of Vacuum Ultra-Violet Atomic Laser-Induced Fluorescence as a Method to Analyze Carbon Grid Erosion in Ion Thrusters

    NASA Technical Reports Server (NTRS)

    Stevens, Richard

    2003-01-01

    Previous investigation under award NAG3-25 10 sought to determine the best method of LIF to determine the carbon density in a thruster plume. Initial reports from other groups were ambiguous as to the number of carbon clusters that might be present in the plume of a thruster. Carbon clusters would certainly affect the ability to LIF; if they were the dominant species, then perhaps the LIF method should target clusters. The results of quadrupole mass spectroscopy on sputtered carbon determined that minimal numbers of clusters were sputtered from graphite under impact from keV Krypton. There were some investigations in the keV range by other groups that hinted at clusters, but at the time the proposal was presented to NASA, there was no data from low-energy sputtering available. Thus, the proposal sought to develop a method to characterize the population only of atoms sputtered from a graphite target in a test cell. Most of the ground work had been established by the previous two years of investigation. The proposal covering 2003 sought to develop an anti-Stokes Raman shifting cell to generate VUW light and test this cell on two different laser systems, ArF and YAG- pumped dye. The second goal was to measure the lowest detectable amounts of carbon atoms by 156.1 nm and 165.7 nm LIF. If equipment was functioning properly, it was expected that these goals would be met easily during the timeframe of the proposal, and that is the reason only modest funding was requested. The PI was only funded at half- time by Glenn during the summer months. All other work time was paid for by Whitworth College. The college also funded a student, Charles Shawley, who worked on the project during the spring.

  12. Designing electronic anisotropy of three-dimensional carbon allotropes for the all-carbon device

    SciTech Connect

    Xu, Li-Chun Song, Xian-Jiang; Yang, Zhi; Li, Xiu-Yan; Wang, Ru-Zhi; Yan, Hui

    2015-07-13

    Extending two-dimensional (2D) graphene nanosheets to a three-dimensional (3D) network can enhance the design of all-carbon electronic devices. Based on the great diversity of carbon atomic bonding, we have constructed four superlattice-type carbon allotrope candidates, containing sp{sup 2}-bonding transport channels and sp{sup 3}-bonding insulating layers, using density functional theory. It was demonstrated through systematic simulations that the ultra-thin insulating layer with only three-atom thickness can switch off the tunneling transport and isolate the electronic connection between the adjacent graphene strips, and these alternating perpendicular strips also extend the electron road from 2D to 3D. Designing electronic anisotropy originates from the mutually perpendicular π bonds and the rare partial charge density of the corresponding carriers in insulating layers. Our results indicate the possibility of producing custom-designed 3D all-carbon devices with building blocks of graphene and diamond.

  13. Molecular dynamics study of human carbonic anhydrase II in complex with Zn(2+) and acetazolamide on the basis of all-atom force field simulations.

    PubMed

    Wambo, Thierry O; Chen, Liao Y; McHardy, Stanton F; Tsin, Andrew T

    2016-01-01

    Human carbonic anhydrase II (hCAII) represents an ultimate example of the perfectly efficient metalloenzymes, which is capable of catalyzing the hydration of carbon dioxide with a rate approaching the diffusion controlled limit. Extensive experimental studies of this physiologically important metalloprotein have been done to elucidate the fundamentals of its enzymatic actions: what residues anchor the Zn(2+) (or another divalent cation) at the bottom of the binding pocket; how the relevant residues work concertedly with the divalent cation in the reversible conversions between CO2 and HCO3(-); what are the protonation states of the relevant residues and acetazolamide, an inhibitor complexed with hCAII, etc. In this article, we present a detailed computational study on the basis of the all-atom CHARMM force field where Zn(2+) is represented with a simple model of divalent cation using the transferrable parameters available from the current literature. We compute the hydration free energy of Zn(2+), the characteristics of hCAII-Zn(2+) complexation, and the absolute free energy of binding acetazolamide to the hCAII-Zn(2+) complex. In each of these three problems, our computed results agree with the experimental data within the known margin of error without making any case-by-case adjustments to the parameters. The quantitatively accurate insights we gain in this all-atom molecular dynamics study should be helpful in the search and design of more specific inhibitors of this and other carbonic anhydrases.

  14. Surface charge and carbon contamination on an electron-beam-irradiated hydroxyapatite thin film investigated by photoluminescence and phase imaging in atomic force microscopy.

    PubMed

    Hristu, Radu; Tranca, Denis E; Stanciu, Stefan G; Gregor, Maros; Plecenik, Tomas; Truchly, Martin; Roch, Tomas; Tofail, Syed A M; Stanciu, George A

    2014-04-01

    The surface properties of hydroxyapatite, including electric charge, can influence the biological response, tissue compatibility, and adhesion of biological cells and biomolecules. Results reported here help in understanding this influence by creating charged domains on hydroxyapatite thin films deposited on silicon using electron beam irradiation and investigating their shape, properties, and carbon contamination for different doses of incident injected charge by two methods. Photoluminescence laser scanning microscopy was used to image electrostatic charge trapped at pre-existing and irradiation-induced defects within these domains, while phase imaging in atomic force microscopy was used to image the carbon contamination. Scanning Auger electron spectroscopy and Kelvin probe force microscopy were used as a reference for the atomic force microscopy phase contrast and photoluminescence laser scanning microscopy measurements. Our experiment shows that by combining the two imaging techniques the effects of trapped charge and carbon contamination can be separated. Such separation yields new possibilities for advancing the current understanding of how surface charge influences mediation of cellular and protein interactions in biomaterials.

  15. Characterization of carbon contamination under ion and hot atom bombardment in a tin-plasma extreme ultraviolet light source

    NASA Astrophysics Data System (ADS)

    Dolgov, A.; Lopaev, D.; Lee, C. J.; Zoethout, E.; Medvedev, V.; Yakushev, O.; Bijkerk, F.

    2015-10-01

    Molecular contamination of a grazing incidence collector for extreme ultraviolet (EUV) lithography was experimentally studied. A carbon film was found to have grown under irradiation from a pulsed tin plasma discharge. Our studies show that the film is chemically inert and has characteristics that are typical for a hydrogenated amorphous carbon film. It was experimentally observed that the film consists of carbon (∼70 at.%), oxygen (∼20 at.%) and hydrogen (bound to oxygen and carbon), along with a few at.% of tin. Most of the oxygen and hydrogen are most likely present as OH groups, chemically bound to carbon, indicating an important role for adsorbed water during the film formation process. It was observed that the film is predominantly sp3 hybridized carbon, as is typical for diamond-like carbon. The Raman spectra of the film, under 514 and 264 nm excitation, are typical for hydrogenated diamond-like carbon. Additionally, the lower etch rate and higher energy threshold in chemical ion sputtering in H2 plasma, compared to magnetron-sputtered carbon films, suggests that the film exhibits diamond-like carbon properties.

  16. Atom probe tomography and nano secondary ion mass spectroscopy investigation of the segregation of boron at austenite grain boundaries in 0.5 wt.% carbon steels

    NASA Astrophysics Data System (ADS)

    Seol, J. B.; Lim, N. S.; Lee, B. H.; Renaud, L.; Park, C. G.

    2011-06-01

    The grain boundary segregation of boron atoms in high strength low alloy steels containing 50 ppm boron was accomplished using atom probe tomography (APT) and nano-beam secondary ion mass spectroscopy (SIMS). The formation of boro-carbides under an excessive addition of boron to the steels was identified through the SIMS and TEM. The APT was performed in order to evaluate the composition of the alloying elements, such as, boron and carbon, segregated at prior austenite grain boundaries. The boron contents at the prior austenite grain boundaries were approximately 1.7 ± 0.2 at.%, which was approximately 70 times more than the amount of boron added to the steels.

  17. 46 CFR 148.445 - Adjacent spaces.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 46 Shipping 5 2013-10-01 2013-10-01 false Adjacent spaces. 148.445 Section 148.445 Shipping COAST... THAT REQUIRE SPECIAL HANDLING Additional Special Requirements § 148.445 Adjacent spaces. When... following requirements must be met: (a) Each space adjacent to a cargo hold must be ventilated by...

  18. 46 CFR 148.445 - Adjacent spaces.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 46 Shipping 5 2012-10-01 2012-10-01 false Adjacent spaces. 148.445 Section 148.445 Shipping COAST... THAT REQUIRE SPECIAL HANDLING Additional Special Requirements § 148.445 Adjacent spaces. When... following requirements must be met: (a) Each space adjacent to a cargo hold must be ventilated by...

  19. 46 CFR 148.445 - Adjacent spaces.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 46 Shipping 5 2014-10-01 2014-10-01 false Adjacent spaces. 148.445 Section 148.445 Shipping COAST... THAT REQUIRE SPECIAL HANDLING Additional Special Requirements § 148.445 Adjacent spaces. When... following requirements must be met: (a) Each space adjacent to a cargo hold must be ventilated by...

  20. 46 CFR 148.445 - Adjacent spaces.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 46 Shipping 5 2011-10-01 2011-10-01 false Adjacent spaces. 148.445 Section 148.445 Shipping COAST... THAT REQUIRE SPECIAL HANDLING Additional Special Requirements § 148.445 Adjacent spaces. When... following requirements must be met: (a) Each space adjacent to a cargo hold must be ventilated by...

  1. Understanding the Atomic Scale Mechanisms that Control the Attainment of Ultralow Friction and Wear in Carbon-Based Materials

    DTIC Science & Technology

    2016-01-16

    atomic-level removal mechanism, as opposed to fracture or plastic deformation; (2) the rate of wear (rate of material removal) in this nanoscale, single...gradual, atomic-level removal mechanism, as opposed to fracture or plastic deformation; (2) the rate of wear (rate of material removal) in this...Symposium for MEXT Project on Nano Mechanical Characterization Method by MEMS Devices and In-situ TEM Observation, University of Tokyo, Tokyo, Japan

  2. Influence of Defects on Vibrational Characteristics of Linear Chains of Inert Gases Atoms Adsorbed on Carbon Nanobundles

    NASA Astrophysics Data System (ADS)

    Manzhelii, E. V.

    2017-04-01

    The study of vibrational characteristics of chains of rare gas atoms adsorbed in the grooves between nanotubes in nanobundles is reduced to the analyses of the phonon spectrum and the vibrational characteristics of linear chains of atoms in an external field. Atoms in the chain have three degrees of freedom. The analytical expressions for the vibrational characteristics of the atoms in the chain, depending on the ratio between the interatomic distance in the chain r and the equilibrium distance between atoms in the chain r_0, are obtained. It is shown that at ratoms is modified. It is the defect that can entail discrete states split off from the quasi-continuous spectrum band. The discrete levels with frequencies below the quasi-continuous spectrum band shift the linear part of the temperature dependence of the heat capacity to lower temperatures. The conditions for appearing of discrete frequency levels are obtained, and their characteristics are found.

  3. Influence of Defects on Vibrational Characteristics of Linear Chains of Inert Gases Atoms Adsorbed on Carbon Nanobundles

    NASA Astrophysics Data System (ADS)

    Manzhelii, E. V.

    2016-11-01

    The study of vibrational characteristics of chains of rare gas atoms adsorbed in the grooves between nanotubes in nanobundles is reduced to the analyses of the phonon spectrum and the vibrational characteristics of linear chains of atoms in an external field. Atoms in the chain have three degrees of freedom. The analytical expressions for the vibrational characteristics of the atoms in the chain, depending on the ratio between the interatomic distance in the chain r and the equilibrium distance between atoms in the chain r_0 , are obtained. It is shown that at ratoms is modified. It is the defect that can entail discrete states split off from the quasi-continuous spectrum band. The discrete levels with frequencies below the quasi-continuous spectrum band shift the linear part of the temperature dependence of the heat capacity to lower temperatures. The conditions for appearing of discrete frequency levels are obtained, and their characteristics are found.

  4. The Hydrogen-Deuterium Exchange at α-Carbon Atom in N,N,N-Trialkylglycine Residue: ESI-MS Studies

    NASA Astrophysics Data System (ADS)

    Rudowska, Magdalena; Wojewska, Dominika; Kluczyk, Alicja; Bąchor, Remigiusz; Stefanowicz, Piotr; Szewczuk, Zbigniew

    2012-06-01

    Derivatization of peptides as quaternary ammonium salts (QAS) is a known method for sensitive detection by electrospray ionization tandem mass spectrometry. Hydrogens at α-carbon atom in N, N, N-trialkylglycine residue can be easily exchanged by deuterons. The exchange reaction is base-catalyzed and is dramatically slow at lower pH. Introduced deuterons are stable in acidic aqueous solution and are not back-exchanged during LC-MS analysis. Increased ionization efficiency, provided by the fixed positive charge on QAS group, as well as the deuterium labeling, enables the analysis of trace amounts of peptides.

  5. Drastic change of phase interference by small diffusion of heavy-mass electrode atoms in carbon nanotubes and phase switching device

    NASA Astrophysics Data System (ADS)

    Haruyama, Junji; Takesue, Izumi; Hasegawa, Tetsuro

    2001-07-01

    We slightly diffuse atoms of electrode materials into one end of multiwalled carbon nanotubes (MWNTs), grown using nanoporous alumina membranes. Diffusion of the light-mass materials (carbon and aluminum) lead to weak localization in Altshuler-Aronov-Spivak oscillation, consistent with past reports. In contrast, we find that diffusion of heavy-mass materials (gold and platinum) at the volume ratio of only about 5% change this weak localization to antilocalization. It is understood by a drastic change of the phase interference caused by the injection of spin-flipped electrons due to spin-orbit interaction in the diffusion region, in the entire part of the MWNTs. We also propose an electron-wave phase switching circuit using this effect.

  6. Anti-localization caused by small doping of heavy-mass impurity-atoms in carbon nanotubes and a novel spintronics device

    NASA Astrophysics Data System (ADS)

    Haruyama, Junji; Takesue, Izumi; Hasegawa, Tetsuro

    2002-01-01

    Multi-walled carbon nanotubes (MWNTs), standing in nanoporous alumina membranes, are doped at one end by impurity atoms from electrode materials. Doping of the light-mass materials (carbon and aluminum) leads to weak localization in Altshuler-Aronov-Spivak oscillation, consistent with past reports. In contrast, we find that doping of heavy-mass materials (gold and platinum) at a volume ratio of only about 5% changes this weak localization to anti-localization. It is understood by a drastic change of the phase interference, caused by the polarized injection of spin-flipped electrons due to spin-orbit interaction in the diffusion region, in the bulk of the MWNTs. We also propose a novel spintronics (electron-wave phase switching) circuit using this effect.

  7. The first investigation of Wilms' tumour atomic structure-nitrogen and carbon isotopic composition as a novel biomarker for the most individual approach in cancer disease

    PubMed Central

    Taran, Katarzyna; Frączek, Tomasz; Sikora-Szubert, Anita; Sitkiewicz, Anna; Młynarski, Wojciech; Kobos, Józef; Paneth, Piotr

    2016-01-01

    The paper describes a novel approach to investigating Wilms' tumour (nephroblastoma) biology at the atomic level. Isotope Ratio Mass Spectrometry (IRMS) was used to directly assess the isotope ratios of nitrogen and carbon in 84 Wilms' tumour tissue samples from 28 cases representing the histological spectrum of nephroblastoma. Marked differences in nitrogen and carbon isotope ratios were found between nephroblastoma histological types and along the course of cancer disease, with a breakout in isotope ratio of the examined elements in tumour tissue found between stages 2 and 3. Different isotopic compositions with regard to nitrogen and carbon content were observed in blastemal Wilms' tumour, with and without focal anaplasia, and in poorly- and well-differentiated epithelial nephroblastoma. This first assessment of nitrogen and carbon isotope ratio reveals the previously unknown part of Wilms' tumour biology and represents a potential novel biomarker, allowing for a highly individual approach to treating cancer. Furthermore, this method of estimating isotopic composition appears to be the most sensitive tool yet for cancer tissue evaluation, and a valuable complement to established cancer study methods with prospective clinical impact. PMID:27732932

  8. The first investigation of Wilms' tumour atomic structure-nitrogen and carbon isotopic composition as a novel biomarker for the most individual approach in cancer disease.

    PubMed

    Taran, Katarzyna; Frączek, Tomasz; Sikora-Szubert, Anita; Sitkiewicz, Anna; Młynarski, Wojciech; Kobos, Józef; Paneth, Piotr

    2016-11-22

    The paper describes a novel approach to investigating Wilms' tumour (nephroblastoma) biology at the atomic level. Isotope Ratio Mass Spectrometry (IRMS) was used to directly assess the isotope ratios of nitrogen and carbon in 84 Wilms' tumour tissue samples from 28 cases representing the histological spectrum of nephroblastoma. Marked differences in nitrogen and carbon isotope ratios were found between nephroblastoma histological types and along the course of cancer disease, with a breakout in isotope ratio of the examined elements in tumour tissue found between stages 2 and 3. Different isotopic compositions with regard to nitrogen and carbon content were observed in blastemal Wilms' tumour, with and without focal anaplasia, and in poorly- and well-differentiated epithelial nephroblastoma. This first assessment of nitrogen and carbon isotope ratio reveals the previously unknown part of Wilms' tumour biology and represents a potential novel biomarker, allowing for a highly individual approach to treating cancer. Furthermore, this method of estimating isotopic composition appears to be the most sensitive tool yet for cancer tissue evaluation, and a valuable complement to established cancer study methods with prospective clinical impact.

  9. Collective electronic excitations in the ultra violet regime in 2-D and 1-D carbon nanostructures achieved by the addition of foreign atoms

    NASA Astrophysics Data System (ADS)

    Bangert, U.; Pierce, W.; Boothroyd, C.; Pan, C.-T.; Gwilliam, R.

    2016-06-01

    Plasmons in the visible/UV energy regime have attracted great attention, especially in nano-materials, with regards to applications in opto-electronics and light harvesting; tailored enhancement of such plasmons is of particular interest for prospects in nano-plasmonics. This work demonstrates that it is possible, by adequate doping, to create excitations in the visible/UV regime in nano-carbon materials, i.e., carbon nanotubes and graphene, with choice of suitable ad-atoms and dopants, which are introduced directly into the lattice by low energy ion implantation or added via deposition by evaporation. Investigations as to whether these excitations are of collective nature, i.e., have plasmonic character, are carried out via DFT calculations and experiment-based extraction of the dielectric function. They give evidence of collective excitation behaviour for a number of the introduced impurity species, including K, Ag, B, N, and Pd. It is furthermore demonstrated that such excitations can be concentrated at nano-features, e.g., along nano-holes in graphene through metal atoms adhering to the edges of these holes.

  10. Collective electronic excitations in the ultra violet regime in 2-D and 1-D carbon nanostructures achieved by the addition of foreign atoms

    PubMed Central

    Bangert, U.; Pierce, W.; Boothroyd, C.; Pan, C.-T.; Gwilliam, R.

    2016-01-01

    Plasmons in the visible/UV energy regime have attracted great attention, especially in nano-materials, with regards to applications in opto-electronics and light harvesting; tailored enhancement of such plasmons is of particular interest for prospects in nano-plasmonics. This work demonstrates that it is possible, by adequate doping, to create excitations in the visible/UV regime in nano-carbon materials, i.e., carbon nanotubes and graphene, with choice of suitable ad-atoms and dopants, which are introduced directly into the lattice by low energy ion implantation or added via deposition by evaporation. Investigations as to whether these excitations are of collective nature, i.e., have plasmonic character, are carried out via DFT calculations and experiment-based extraction of the dielectric function. They give evidence of collective excitation behaviour for a number of the introduced impurity species, including K, Ag, B, N, and Pd. It is furthermore demonstrated that such excitations can be concentrated at nano-features, e.g., along nano-holes in graphene through metal atoms adhering to the edges of these holes. PMID:27271352

  11. Collective electronic excitations in the ultra violet regime in 2-D and 1-D carbon nanostructures achieved by the addition of foreign atoms.

    PubMed

    Bangert, U; Pierce, W; Boothroyd, C; Pan, C-T; Gwilliam, R

    2016-06-07

    Plasmons in the visible/UV energy regime have attracted great attention, especially in nano-materials, with regards to applications in opto-electronics and light harvesting; tailored enhancement of such plasmons is of particular interest for prospects in nano-plasmonics. This work demonstrates that it is possible, by adequate doping, to create excitations in the visible/UV regime in nano-carbon materials, i.e., carbon nanotubes and graphene, with choice of suitable ad-atoms and dopants, which are introduced directly into the lattice by low energy ion implantation or added via deposition by evaporation. Investigations as to whether these excitations are of collective nature, i.e., have plasmonic character, are carried out via DFT calculations and experiment-based extraction of the dielectric function. They give evidence of collective excitation behaviour for a number of the introduced impurity species, including K, Ag, B, N, and Pd. It is furthermore demonstrated that such excitations can be concentrated at nano-features, e.g., along nano-holes in graphene through metal atoms adhering to the edges of these holes.

  12. A nano universal joint made from curved double-walled carbon nanotubes

    SciTech Connect

    Cai, Kun; Cai, Haifang; Shi, Jiao; Qin, Qing H.

    2015-06-15

    A nano universal joint is constructed from curved double-wall carbon nanotubes with a short outer tube as stator and a long inner tube as a rotor. When one end of the rotor is driven (by a rotary motor) to rotate, the same rotational speed but with different rotational direction will be induced at the other end of the rotor. This mechanism makes the joint useful for designing a flexible nanodevice with an adjustable output rotational signal. The motion transmission effect of the universal joint is analyzed using a molecular dynamics simulation approach. In particular, the effects of three factors are investigated. The first factor is the curvature of the stator, which produces a different rotational direction of the rotor at the output end. The second is the bonding conditions of carbon atoms on the adjacent tube ends of the motor and the rotor, sp{sup 1} or sp{sup 2} atoms, which create different attraction between the motor and the rotor. The third is the rotational speed of the motor, which can be considered as the input signal of the universal joint. It is noted that the rotor's rotational speed is usually the same as that of the motor when the carbon atoms on the adjacent ends of the motor and the rotor are sp{sup 1} carbon atoms. When they become the new sp{sup 2} atoms, the rotor experiences a jump in rotational speed from a lower value to that of the motor. The mechanism of drops in potential of the motor is revealed. If the carbon atoms on the adjacent ends are sp{sup 2} atoms, the rotor rotates more slowly than the motor, whereas the rotational speed is stable when driven by a higher speed motor.

  13. Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO molecule.

    PubMed

    Ornelas-Lizcano, J C; Guirado-López, R A

    2015-03-28

    We present extensive density functional theory (DFT) calculations dedicated to analyze the adsorption behavior of CO molecules on small AlxOy (±) clusters. Following the experimental results of Johnson et al. [J. Phys. Chem. A 112, 4732 (2008)], we consider structures having the bulk composition Al2O3, as well as smaller Al2O2 and Al2O units. Our electron affinity and total energy calculations are consistent with aluminum oxide clusters having two-dimensional rhombus-like structures. In addition, interconversion energy barriers between two- and one-dimensional atomic arrays are of the order of 1 eV, thus clearly defining the preferred isomers. Single CO adsorption on our charged AlxOy (±) clusters exhibits, in general, spontaneous oxygen transfer events leading to the production of CO2 in line with the experimental data. However, CO can also bind to both Al and O atoms of the clusters forming aluminum oxide complexes with a CO2 subunit. The vibrational spectra of AlxOy + CO2 provides well defined finger prints that may allow the identification of specific isomers. The AlxOy (+) clusters are more reactive than the anionic species and the final Al2O(+) + CO reaction can result in the production of atomic Al and carbon dioxide as observed from experiments. We underline the crucial role played by the local atomic environment, charge density distribution, and spin-multiplicity on the oxidation behavior of CO molecules. Finally, we analyze the importance of coadsorption and finite temperature effects by performing DFT Born-Oppenheimer molecular dynamics. Our calculations show that CO oxidation on AlxOy (+) clusters can be also promoted by the binding of additional CO species at 300 K, revealing the existence of fragmentation processes in line with the ones experimentally inferred.

  14. Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO molecule

    NASA Astrophysics Data System (ADS)

    Ornelas-Lizcano, J. C.; Guirado-López, R. A.

    2015-03-01

    We present extensive density functional theory (DFT) calculations dedicated to analyze the adsorption behavior of CO molecules on small AlxOy± clusters. Following the experimental results of Johnson et al. [J. Phys. Chem. A 112, 4732 (2008)], we consider structures having the bulk composition Al2O3, as well as smaller Al2O2 and Al2O units. Our electron affinity and total energy calculations are consistent with aluminum oxide clusters having two-dimensional rhombus-like structures. In addition, interconversion energy barriers between two- and one-dimensional atomic arrays are of the order of 1 eV, thus clearly defining the preferred isomers. Single CO adsorption on our charged AlxOy± clusters exhibits, in general, spontaneous oxygen transfer events leading to the production of CO2 in line with the experimental data. However, CO can also bind to both Al and O atoms of the clusters forming aluminum oxide complexes with a CO2 subunit. The vibrational spectra of AlxOy + CO2 provides well defined finger prints that may allow the identification of specific isomers. The AlxOy+ clusters are more reactive than the anionic species and the final Al2O+ + CO reaction can result in the production of atomic Al and carbon dioxide as observed from experiments. We underline the crucial role played by the local atomic environment, charge density distribution, and spin-multiplicity on the oxidation behavior of CO molecules. Finally, we analyze the importance of coadsorption and finite temperature effects by performing DFT Born-Oppenheimer molecular dynamics. Our calculations show that CO oxidation on AlxOy+ clusters can be also promoted by the binding of additional CO species at 300 K, revealing the existence of fragmentation processes in line with the ones experimentally inferred.

  15. Study of modification methods of probes for critical-dimension atomic-force microscopy by the deposition of carbon nanotubes

    SciTech Connect

    Ageev, O. A.; Bykov, Al. V.; Kolomiitsev, A. S.; Konoplev, B. G.; Rubashkina, M. V.; Smirnov, V. A.; Tsukanova, O. G.

    2015-12-15

    The results of an experimental study of the modification of probes for critical-dimension atomicforce microscopy (CD-AFM) by the deposition of carbon nanotubes (CNTs) to improve the accuracy with which the surface roughness of vertical walls is determined in submicrometer structures are presented. Methods of the deposition of an individual CNT onto the tip of an AFM probe via mechanical and electrostatic interaction between the probe and an array of vertically aligned carbon nanotubes (VACNTs) are studied. It is shown that, when the distance between the AFM tip and a VACNT array is 1 nm and the applied voltage is within the range 20–30 V, an individual carbon nanotube is deposited onto the tip. On the basis of the results obtained in the study, a probe with a carbon nanotube on its tip (CNT probe) with a radius of 7 nm and an aspect ratio of 1:15 is formed. Analysis of the CNT probe demonstrates that its use improves the resolution and accuracy of AFM measurements, compared with the commercial probe, and also makes it possible to determine the roughness of the vertical walls of high-aspect structures by CD-AFM. The results obtained can be used to develop technological processes for the fabrication and reconditioning of special AFM probes, including those for CD-AFM, and procedures for the interoperational express monitoring of technological process parameters in the manufacturing of elements for micro- and nanoelectronics and micro- and nanosystem engineering.

  16. 43 CFR 420.3 - Adjacent lands.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 43 Public Lands: Interior 1 2014-10-01 2014-10-01 false Adjacent lands. 420.3 Section 420.3 Public Lands: Interior Regulations Relating to Public Lands BUREAU OF RECLAMATION, DEPARTMENT OF THE INTERIOR OFF-ROAD VEHICLE USE § 420.3 Adjacent lands. When administratively feasible, the regulation of...

  17. 43 CFR 420.3 - Adjacent lands.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 43 Public Lands: Interior 1 2012-10-01 2011-10-01 true Adjacent lands. 420.3 Section 420.3 Public Lands: Interior Regulations Relating to Public Lands BUREAU OF RECLAMATION, DEPARTMENT OF THE INTERIOR OFF-ROAD VEHICLE USE § 420.3 Adjacent lands. When administratively feasible, the regulation of...

  18. 43 CFR 420.3 - Adjacent lands.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 43 Public Lands: Interior 1 2013-10-01 2013-10-01 false Adjacent lands. 420.3 Section 420.3 Public Lands: Interior Regulations Relating to Public Lands BUREAU OF RECLAMATION, DEPARTMENT OF THE INTERIOR OFF-ROAD VEHICLE USE § 420.3 Adjacent lands. When administratively feasible, the regulation of...

  19. 43 CFR 420.3 - Adjacent lands.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 43 Public Lands: Interior 1 2010-10-01 2010-10-01 false Adjacent lands. 420.3 Section 420.3 Public Lands: Interior Regulations Relating to Public Lands BUREAU OF RECLAMATION, DEPARTMENT OF THE INTERIOR OFF-ROAD VEHICLE USE § 420.3 Adjacent lands. When administratively feasible, the regulation of...

  20. 43 CFR 420.3 - Adjacent lands.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 43 Public Lands: Interior 1 2011-10-01 2011-10-01 false Adjacent lands. 420.3 Section 420.3 Public Lands: Interior Regulations Relating to Public Lands BUREAU OF RECLAMATION, DEPARTMENT OF THE INTERIOR OFF-ROAD VEHICLE USE § 420.3 Adjacent lands. When administratively feasible, the regulation of...

  1. Heats of immersion of active carbon and carbon black in n-alcohols and n-alkanes

    SciTech Connect

    Isirikyan, A.A.; Polyakov, N.S.; Tatarinova, L.I.

    1994-07-01

    The heats of immersion Q{sub i} of microporous carbon and nonporous carbon black in n-alcohols and n-alkanes are equal for molecules with the same number of carbon atoms n and increase linearly with an increase in n. The structure of the liquid-solid interface is similar for two types of liquids: only the hydrocarbon radicals are closely adjacent to the hydrophobic carbon surface, and the OH alcohol groups are directed toward the bulk of the adsorbate. The heat of immersion Q{sub is} of the alcohols and alkanes per unit carbon surface is 120 + n, mJ/m{sup 2}. The Q{sub is} values for the alcohols and alkanes with n varying from 1 to 16 can be used for the determination of the specific surface area s of any nonporous or mesoporous carbon adsorbent: s = Q{sub i}/Q{sub is}.

  2. Carbon Monoxide-Induced Stability and Atomic Segregation Phenomena in Shape-Selected Octahedral PtNi Nanoparticles.

    PubMed

    Ahmadi, Mahdi; Cui, Chunhua; Mistry, Hemma; Strasser, Peter; Cuenya, Beatriz Roldan

    2015-11-24

    The chemical and morphological stability of size- and shape-selected octahedral PtNi nanoparticles (NP) were investigated after different annealing treatments up to a maximum temperature of 700 °C in a vacuum and under 1 bar of CO. Atomic force microscopy was used to examine the mobility of the NPs and their stability against coarsening, and X-ray photoelectron spectroscopy to study the surface composition, chemical state of Pt and Ni in the NPs, and thermally and CO-induced atomic segregation trends. Exposing the samples to 1 bar of CO at room temperature before annealing in a vacuum was found to be effective at enhancing the stability of the NPs against coarsening. In contrast, significant coarsening was observed when the sample was annealed in 1 bar of CO, most likely as a result of Ni(CO)4 formation and their enhanced mobility on the support surface. Sample exposure to CO at room temperature prior to annealing led to the segregation of Pt to the NP surface. Nevertheless, oxidic PtOx and NiOx species still remained at the NP surface, and, irrespective of the initial sample pretreatment, Ni surface segregation was observed upon annealing in a vacuum at moderate temperature (T < 300 °C). Interestingly, a distinct atomic segregation trend was detected between 300 and 500 °C for the sample pre-exposed to CO; namely, Ni surface segregation was partially hindered. This might be attributed to the higher bonding energy of CO to Pt as compared to Ni. Annealing in the presence of 1 bar CO also resulted in the initial surface segregation of Ni (T < 400 °C) as long as PtOx and NiOx species were available on the surface as a result of the higher affinity of Ni for oxygen. Above 500 °C, and regardless of the sample pretreatment, the diffusion of Pt atoms to the NP surface and the formation of a Ni-Pt alloy are observed.

  3. Inhomogeneous broadening of optically detected magnetic resonance of the ensembles of nitrogen-vacancy centers in diamond by interstitial carbon atoms

    SciTech Connect

    Levchenko, A. O. Vasil'ev, V. V.; Zibrov, S. A.; Zibrov, A. S.; Sivak, A. V.; Fedotov, I. V.

    2015-03-09

    We study the impact of the negatively charged nitrogen-vacancy (NV{sup –}) center density on the lattice strain resulting in the splitting of the optically detected magnetic resonance of HPHT diamond. A simple model, taking into account the presence of the interstitial carbon atoms, acting like a wedge force on the crystal lattice, explains the broadening and splitting of the optically detected magnetic resonance of the ensemble of NV{sup –} centers at densities within the range of 10{sup 13} ÷ 10{sup 14 }cm{sup −3}. This model uses a complete generalized spin Hamiltonian, takes into account the strain-effect of each center in the ensemble and gives good agreement with experimental data.

  4. Multiwalled carbon nanotubes as a sorbent material for the solid phase extraction of lead from urine and subsequent determination by electrothermal atomic absorption spectrometry

    NASA Astrophysics Data System (ADS)

    Peña Crecente, Rosa M.; Lovera, Carlha Gutiérrez; García, Julia Barciela; Méndez, Jennifer Álvarez; Martín, Sagrario García; Latorre, Carlos Herrero

    2014-11-01

    The determination of lead in urine is a way of monitoring the chemical exposure to this metal. In the present paper, a new method for the Pb determination by electrothermal atomic absorption spectrometry (ETAAS) in urine at low levels has been developed. Lead was separated from the undesirable urine matrix by means of a solid phase extraction (SPE) procedure. Oxidized multiwalled carbon nanotubes have been used as a sorbent material. Lead from urine was retained at pH 4.0 and was quantitatively eluted using a 0.7 M nitric acid solution and was subsequently measured by ETAAS. The effects of parameters that influence the adsorption-elution process (such as pH, eluent volume and concentration, sampling and elution flow rates) and the atomic spectrometry conditions have been studied by means of different factorial design strategies. Under the optimized conditions, the detection and quantification limits obtained were 0.08 and 0.26 μg Pb L- 1, respectively. The results demonstrate the absence of a urine matrix effect and this is the consequence of the SPE process carried out. Therefore, the developed method is useful for the analysis of Pb at low levels in real samples without the influence of other urine components. The proposed method was applied to the determination of lead in urine samples of unexposed healthy people and satisfactory results were obtained (in the range 3.64-22.9 μg Pb L- 1).

  5. Use of carbon nanotubes and electrothermal atomic absorption spectrometry for the speciation of very low amounts of arsenic and antimony in waters.

    PubMed

    López-García, Ignacio; Rivas, Ricardo E; Hernández-Córdoba, Manuel

    2011-10-30

    A procedure for the determination of inorganic arsenic (III, V) and antimony (III, V) in water samples by using a miniaturized solid-phase extraction with carbon nanotubes followed by electrothermal atomic absorption measurement is proposed. The trivalent species are first complexed with ammonium pyrrolidinedithiocarbamate, next retained in a mini-column containing nanotubes and then eluted by means of a plug of an ammonia solution. The atomizer is impregnated with a tungsten salt which acts as an effective chemical modifier during the heating cycle. Total inorganic arsenic and antimony are determined after the reduction of the pentavalent forms with an ammonium iodide solution. Pentavalent arsenic and antimony are calculated by difference. When using 50 mL sample solutions, the limits of detection are 0.02 and 0.05 μg L(-1) for As and Sb, respectively, and the enrichment factor is 250. The relative standard deviations calculated for five determinations at the 1 μg L(-1) level are below 4%.

  6. Determination of total selenium content in sediments and natural water by graphite furnace-atomic absorption spectroscopy after collection as a selenium(IV) complex on activated carbon.

    PubMed

    Kubota, T; Suzuki, K; Okutani, T

    1995-07-01

    A trace level of Se was collected on activated carbon (AC) as the Se(IV)-3-phenyl-5-mercapto-1,3,4-thiadiazole-2(3H)-thione (Bismuthiol II) complex. The AC was directly introduced as an AC-suspension into the graphite tube atomizer and the Se concentration was determined by atomic absorption spectroscopy (T. Okutani, T. Kubota, N. Sugiyama and Y. Turuta, Nippon Kagaku Kaishi, (1991) 375). The amount of Se in heavily contaminated samples including sediment, lake water and seawater was determined using this method. The sediments were digested with HNO(3)HClO(4)HF and the interference from AlF(3) was removed using H(3)BO(3)HClO(4). Lake water and seawater were acidified with H(2)SO(4) and digested with KMnO(4). The Se concentrations of these samples were determined by this method with satisfactory results. The above method is simple, rapid and applicable to heavily contaminated samples.

  7. Atomic oxygen stimulated outgassing

    NASA Technical Reports Server (NTRS)

    Linton, Roger C.; Reynolds, John M.

    1991-01-01

    The passive Long Duration Exposure Facility (LDEF) Experiment A0034, Atomic Oxygen Simulated Outgassing, consisted of two identical one-sixth tray modules, exposing selected thermal control coatings to atomic oxygen and the combined space environment on the leading edge and, for reference, to the relative wake environment on the trailing edge. Optical mirrors were included adjacent to the thermal coatings for deposition of outgassing products. Ultraviolet grade windows and metal covers were provided for additional assessment of the effects of the various environmental factors. Preliminary results indicate that orbital atomic oxygen is both a degrading and a optically restorative factor in the thermo-optical properties of selected thermal coatings. There is evidence of more severe optical degradation on collector mirrors adjacent to coatings that were exposed to the RAM-impinging atomic oxygen. This evidence of atomic oxygen stimulated outgassing is discussed in relation to alternative factors that could affect degradation. The general effects of the space environment on the experiment hardware as well as the specimens are discussed.

  8. Direct extraction of lead (II) from untreated human blood serum using restricted access carbon nanotubes and its determination by atomic absorption spectrometry.

    PubMed

    Barbosa, Valéria Maria Pereira; Barbosa, Adriano Francisco; Bettini, Jefferson; Luccas, Pedro Orival; Figueiredo, Eduardo Costa

    2016-01-15

    Oxidized carbon nanotubes were covered with layers of bovine serum albumin to result in so-called restricted-access carbon nanotubes (RACNTs). This material can extract Pb(2+) ions directly from untreated human blood serum while excluding all the serum proteins. The RACNTs have a protein exclusion capacity of almost 100% and a maximum Pb(2+) adsorption capacity of 34.5mg g(-1). High resolution transmission electron microscopy, scanning transmission electron microscopy and energy dispersive spectroscopy were used to confirm the BSA layer and Pb(2+) adsorption sites. A mini-column filled with RACNTs was used in an on-line solid phase extraction system coupled to a thermospray flame furnace atomic absorption spectrometry. At optimized experimental conditions, the method has a detection limit as low as 2.1µg L(-1), an enrichment factor of 5.5, and inter- and intra-day precisions (expressed as relative standard deviation) of <8.1%. Recoveries of the Pb(2+) spiked samples ranged from 89.4% to 107.3% for the extraction from untreated human blood serum.

  9. [Carbon stable isotope composition (delta 13C) of lichen thalli in the forests in the vicinity of the Chernobyl atomic power station].

    PubMed

    Biazrov, L G; Gongal'skiĭ, K B; Pel'gunova, L A; Tiunov, A V

    2010-01-01

    The stable isotope abundance of carbon in the lichens Cladina mitis, Cladonia crispata Hypogymnia physodes, Parmelia sulcata has been investigated in a study relating these values with known levels of 106Ru, 134Cs, 137Cs and 144Ce defined activity in their thalli in the pine forests of region within a 30-km radius of the Chernobyl atomic power station and beyond it (37 km). All 63 samples of the lichens were obtained from 7 different sites. Small effects on delta 13C values in the lichens Cladina mitis, Hypogymnia physodes were found to be associated with distance from CNPP, activity level of radionuclides in them thalli whereas at Cladonia crispata is observed weighting of carbon with increase in values of 134Cs and 137Cs activity in thalli. Values of delta 13C the investigated lichen species more depends on habitat conditions rather than from levels of thalli radioactivity. In our study we didn't reveal the isotope specificity of any one species as it was not possible to establish a correlation between values of delta 13C and a particular species.

  10. Polysulfide Anchoring Mechanism Revealed by Atomic Layer Deposition of V2O5 and Sulfur-Filled Carbon Nanotubes for Lithium-Sulfur Batteries.

    PubMed

    Carter, Rachel; Oakes, Landon; Muralidharan, Nitin; Cohn, Adam P; Douglas, Anna; Pint, Cary L

    2017-03-01

    Despite the promise of surface engineering to address the challenge of polysulfide shuttling in sulfur-carbon composite cathodes, melt infiltration techniques limit mechanistic studies correlating engineered surfaces and polysulfide anchoring. Here, we present a controlled experimental demonstration of polysulfide anchoring using vapor phase isothermal processing to fill the interior of carbon nanotubes (CNTs) after assembly into binder-free electrodes and atomic layer deposition (ALD) coating of polar V2O5 anchoring layers on the CNT surfaces. The ultrathin submonolayer V2O5 coating on the CNT exterior surface balances the adverse effect of polysulfide shuttling with the necessity for high sulfur utilization due to binding sites near the conductive CNT surface. The sulfur loaded into the CNT interior provides a spatially separated control volume enabling high sulfur loading with direct sulfur-CNT electrical contact for efficient sulfur conversion. By controlling ALD coating thickness, high initial discharge capacity of 1209 mAh/gS at 0.1 C and exceptional cycling at 0.2 C with 87% capacity retention after 100 cycles and 73% at 450 cycles is achieved and correlated to an optimal V2O5 anchoring layer thickness. This provides experimental evidence that surface engineering approaches can be effective to overcome polysulfide shuttling by controlled design of molecular-scale building blocks for efficient binder free lithium sulfur battery cathodes.

  11. Non-destructive functionalisation for atomic layer deposition of metal oxides on carbon nanotubes: effect of linking agents and defects

    NASA Astrophysics Data System (ADS)

    Kemnade, N.; Shearer, C. J.; Dieterle, D. J.; Cherevan, A. S.; Gebhardt, P.; Wilde, G.; Eder, D.

    2015-02-01

    The hybridisation of metal oxides and nanocarbons has created a promising new class of functional materials for environmental and sustainable energy applications. The performance of such hybrids can be further improved by rationally designing interfaces and morphologies. Atomic layer deposition (ALD) is among the most powerful techniques for the controlled deposition of inorganic compounds, due to its ability to form conformal coatings on porous substrates at low temperatures with high surface sensitivity and atomic control of film thickness. The hydrophobic nature of the nanocarbon surface has so far limited the applicability of ALD on CNTs. Herein we investigate the role of structural defects in CNTs, both intrinsic and induced by acid treatment, on coverage, uniformity and crystallinity of ZnO coatings. Furthermore, we demonstrate the potential of small aromatic molecules, including benzyl alcohol (BA), naphthalene carboxylic acid (NA) and pyrene carboxylic acid (PCA), as active nucleation sites and linking agents. Importantly, only PCA exhibits sufficiently strong interactions with the pristine CNT surface to withstand desorption under reaction conditions. Thus, PCA enables a versatile and non-destructive alternative route for the deposition of highly uniform metal oxide coatings onto pristine CNTs via ALD over a wide temperature range and without the typical surface corrosion induced by covalent functionalisation. Importantly, preliminary tests demonstrated that the improved morphology obtained with PCA has indeed considerably increased the hybrid's photocatalytic activity towards hydrogen evolution via sacrificial water splitting. The concept demonstrated in this work is transferable to a wide range of other inorganic compounds including metal oxides, metal (oxy)nitrides and metal chalcogenides on a variety of nanocarbons.The hybridisation of metal oxides and nanocarbons has created a promising new class of functional materials for environmental and

  12. A crossed beams study of the reaction of carbon atoms, C(3Pj), with vinyl cyanide, C2H3CN(X 1A')--investigating the formation of cyano propargyl radicals.

    PubMed

    Guo, Y; Gu, X; Zhang, F; Tang, M S; Sun, B J; H Chang, A H; Kaiser, R I

    2006-12-14

    The chemical dynamics of the reaction of ground state carbon atoms, C(3Pj), with vinyl cyanide, C2H3CN(X 1A'), were examined under single collision conditions at collision energies of 29.9 and 43.9 kJ mol(-1) using the crossed molecular beams approach. The experimental studies were combined with electronic structure calculations on the triplet C4H3N potential energy surface (H. F. Su, R. I. Kaiser, A. H. H. Chang, J. Chem. Phys., 2005, 122, 074320). Our investigations suggest that the reaction follows indirect scattering dynamics via addition of the carbon atom to the carbon-carbon double bond of the vinyl cyanide molecule yielding a cyano cyclopropylidene collision complex. The latter undergoes ring opening to form cis/trans triplet cyano allene which fragments predominantly to the 1-cyano propargyl radical via tight exit transition states; the 3-cyano propargyl isomer was inferred to be formed at least a factor of two less; also, no molecular hydrogen elimination channel was observed experimentally. These results are in agreement with the computational studies predicting solely the existence of a carbon versus hydrogen atom exchange pathway and the dominance of the 1-cyano propargyl radical product. The discovery of the cyano propargyl radical in the reaction of atomic carbon with vinyl cyanide under single collision conditions implies that this molecule can be an important reaction intermediate in combustion flames and also in extraterrestrial environments (cold molecular clouds, circumstellar envelopes of carbon stars) which could lead to the formation of cyano benzene (C6H5CN) upon reaction with a propargyl radical.

  13. Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO molecule

    SciTech Connect

    Ornelas-Lizcano, J. C.; Guirado-López, R. A.

    2015-03-28

    We present extensive density functional theory (DFT) calculations dedicated to analyze the adsorption behavior of CO molecules on small Al{sub x}O{sub y}{sup ±} clusters. Following the experimental results of Johnson et al. [J. Phys. Chem. A 112, 4732 (2008)], we consider structures having the bulk composition Al{sub 2}O{sub 3}, as well as smaller Al{sub 2}O{sub 2} and Al{sub 2}O units. Our electron affinity and total energy calculations are consistent with aluminum oxide clusters having two-dimensional rhombus-like structures. In addition, interconversion energy barriers between two- and one-dimensional atomic arrays are of the order of 1 eV, thus clearly defining the preferred isomers. Single CO adsorption on our charged Al{sub x}O{sub y}{sup ±} clusters exhibits, in general, spontaneous oxygen transfer events leading to the production of CO{sub 2} in line with the experimental data. However, CO can also bind to both Al and O atoms of the clusters forming aluminum oxide complexes with a CO{sub 2} subunit. The vibrational spectra of Al{sub x}O{sub y} + CO{sub 2} provides well defined finger prints that may allow the identification of specific isomers. The Al{sub x}O{sub y}{sup +} clusters are more reactive than the anionic species and the final Al{sub 2}O{sup +} + CO reaction can result in the production of atomic Al and carbon dioxide as observed from experiments. We underline the crucial role played by the local atomic environment, charge density distribution, and spin-multiplicity on the oxidation behavior of CO molecules. Finally, we analyze the importance of coadsorption and finite temperature effects by performing DFT Born-Oppenheimer molecular dynamics. Our calculations show that CO oxidation on Al{sub x}O{sub y}{sup +} clusters can be also promoted by the binding of additional CO species at 300 K, revealing the existence of fragmentation processes in line with the ones experimentally inferred.

  14. Recycling of 5'-methylthioadenosine-ribose carbon atoms into methionine in tomato tissue in relation to ethylene production.

    PubMed

    Wang, S Y; Adams, D O; Lieberman, M

    1982-07-01

    The ribose moiety of 5'-methylthioadenosine (MTA) is metabolized to form the four-carbon unit (2-aminobutyrate) of methionine in tomato tissue (Lycopersicon esculentum Mill., cv. Pik Red). When [U-(14)C-adenosine] MTA was administered to tomato tissue slices, label was recovered in 5-methylthioribose (MTR), methionine, 1-aminocyclopropane-1-carboxylic acid (ACC), C(2)H(4) and other unidentified compounds. However, when [U-(14)C-ribose]MTR was administered, radioactivities were recovered in methionine, ACC and C(2)H(4), but not MTA. This suggests that C(2)H(4) formed in tomato pericarp tissue may be derived from the ribose portion of MTA via MTR, methionine and ACC. The conversion of MTR to methionine is not inhibited by aminoethoxyvinylglycine (AVG), but is O(2) dependent. These data present a new salvage pathway for methionine biosynthesis which may be important in relation to polyamine and ethylene biosynthesis in tomato tissue.

  15. Matrix infrared spectroscopic and computational studies on the reactions of osmium and iron atoms with carbon monoxide and dinitrogen mixtures.

    PubMed

    Lu, Zhang-Hui; Xu, Qiang

    2011-10-06

    Reactions of laser-ablated osmium and iron atoms with CO and N(2) mixtures in excess neon have been investigated using matrix isolation infrared spectroscopy. The (NN)(x)MCO (M = Os, Fe; x = 1, 2) complexes are formed as reaction products during sample deposition and on annealing. These reaction products are characterized on the basis of the results of isotopic substitution, mixed isotopic splitting patterns, stepwise annealing, broad-band irradiation, and change of reagent concentration and laser energy. Density functional theory calculations have been performed on these products. Overall agreement between the experimental and calculated results supports the identification of these species from the matrix infrared spectra. The bonding characteristics and reaction mechanisms have been discussed. The M-C bonds are stronger than the M-N bonds in the same molecules. The formation of metal carbonyl dinitrogen complexes from the addition of CO to metal dinitrogen complexes is found to be more energetically favorable than that from the reactions of N(2) with metal carbonyls.

  16. Selectivity in the carbon-oxygen reaction

    NASA Astrophysics Data System (ADS)

    Skokova, Kristina A.

    The dependence of the carbon-oxygen reaction rate and the CO/COsb2 ratio on temperature, oxygen pressure, carbon crystallite size, concentration of surface C(O) complexes, and content of heteroatoms was studied. It was shown that the temperature dependence of the CO/COsb2 ratio obeys an Arrhenius-type relationship, but the pre-exponential factor and the activation energy depend on oxygen pressure and carbon nature. The Arrhenius parameters were found to be directly proportional to each other. This confirmed the importance of the compensation effect in carbon oxidation. It was explained by active site heterogeneity in carbon materials. For all experimental conditions, the CO/COsb2 ratio was lower for carbons with more ordered graphitic structure. It was shown that the CO/COsb2 ratio is inversely proportional to the surface coverage with reactive C(O) complexes. More ordered carbons were revealed to possess lower concentrations of stable complexes, higher surface coverages with reactive complexes and thus lower CO/COsb2 ratios. The influence of B and N heteroatoms on carbon reactivity and the CO/COsb2 ratio was studied. It was confirmed that B acts as an inhibitor of carbon oxidation due to the formation of a protective Bsb2Osb3 coating. The N presence in the carbon structure increases its rate of oxidation, maybe due to decreasing carbon crystallite dimensions. The CO/COsb2 ratio did not correlate with the N content in the carbon, but depended on the concentration of surface carbon-oxygen complexes. A new reaction mechanism is proposed. A key feature of the mechanism is that it takes into account the presence and mobility of oxygen atoms on the basal plane. It was shown with the aid of theoretical molecular orbital calculations that chemisorption on a pair of adjacent edge and basal sites is thermodynamically favorable as a parallel process to the generally accepted path of chemisorption on two edge carbon atoms. The former process can lead to the formation of a

  17. Determination of cadmium and lead in urine samples after dispersive solid-liquid extraction on multiwalled carbon nanotubes by slurry sampling electrothermal atomic absorption spectrometry

    NASA Astrophysics Data System (ADS)

    Álvarez Méndez, J.; Barciela García, J.; García Martín, S.; Peña Crecente, R. M.; Herrero Latorre, C.

    2015-04-01

    A new method for the determination of Cd and Pb in urine samples has been developed. The method involves dispersive solid-phase extraction (DSPE), slurry sampling (SS), and subsequent electrothermal atomic absorption spectrometry (ETAAS). Oxidized multiwalled carbon nanotubes (MWCNTs) were used as the sorbent material. The isolated MWCNT/analyte aggregates were treated with nitric acid to form a slurry and both metals were determined directly by injecting the slurry into the ETAAS-atomizer. The parameters that influence the adsorption of the metals on MWCNTs in the DSPE process, the formation and extraction of the slurry, and the ETAAS conditions were studied by different factorial design strategies. The detection and quantification limits obtained for Cd under optimized conditions were 9.7 and 32.3 ng L- 1, respectively, and for Pb these limits were 0.13 and 0.43 μg L- 1. The preconcentration factors achieved were 3.9 and 5.4. The RSD values (n = 10) were less than 4.1% and 5.9% for Cd and Pb, respectively. The accuracy of the method was assessed in recovery studies, with values in the range 96-102% obtained for Cd and 97-101% for Pb. In addition, the analysis of certified reference materials gave consistent results. The DSPE-SS-ETAAS method is a novel and useful strategy for the determination of Pb and Cd at low levels in human urine samples. The method is sensitive, fast, and free of matrix interferences, and it avoids the tedious and time-consuming on-column adsorption and elution steps associated with commonly used SPE procedures. The proposed method was used to determine Cd and Pb in urine samples of unexposed healthy people and satisfactory results were obtained.

  18. Influence of krypton atoms on the structure of hydrogenated amorphous carbon deposited by plasma enhanced chemical vapor deposition

    NASA Astrophysics Data System (ADS)

    Oliveira, M. H.; Viana, G. A.; de Lima, M. M.; Cros, A.; Cantarero, A.; Marques, F. C.

    2010-12-01

    Hydrogenated amorphous carbon (a-C:H) films were prepared by plasma enhanced chemical vapor deposition using methane (CH4) plus krypton (Kr) mixed atmosphere. The depositions were performed as function of the bias voltage and krypton partial pressure. The goal of this work was to study the influence of krypton gas on the physical properties of a-C:H films deposited on the cathode electrode. Krypton concentration up to 1.6 at. %, determined by Rutherford Back-Scattering, was obtained at high Kr partial pressure and bias of -120 V. The structure of the films was analyzed by means of optical transmission spectroscopy, multi-wavelength Raman scattering and Fourier Transform Infrared spectroscopy. It was verified that the structure of the films remains unchanged up to a concentration of Kr of about 1.0 at. %. A slight graphitization of the films occurs for higher concentration. The observed variation in the film structure, optical band gap, stress, and hydrogen concentration were associated mainly with the subplantation process of hydrocarbons radicals, rather than the krypton ion energy.

  19. Influence of krypton atoms on the structure of hydrogenated amorphous carbon deposited by plasma enhanced chemical vapor deposition

    SciTech Connect

    Oliveira, M. H. Jr.; Viana, G. A.; Marques, F. C.; Lima, M. M. Jr. de; Cros, A.; Cantarero, A.

    2010-12-15

    Hydrogenated amorphous carbon (a-C:H) films were prepared by plasma enhanced chemical vapor deposition using methane (CH{sub 4}) plus krypton (Kr) mixed atmosphere. The depositions were performed as function of the bias voltage and krypton partial pressure. The goal of this work was to study the influence of krypton gas on the physical properties of a-C:H films deposited on the cathode electrode. Krypton concentration up to 1.6 at. %, determined by Rutherford Back-Scattering, was obtained at high Kr partial pressure and bias of -120 V. The structure of the films was analyzed by means of optical transmission spectroscopy, multi-wavelength Raman scattering and Fourier Transform Infrared spectroscopy. It was verified that the structure of the films remains unchanged up to a concentration of Kr of about 1.0 at. %. A slight graphitization of the films occurs for higher concentration. The observed variation in the film structure, optical band gap, stress, and hydrogen concentration were associated mainly with the subplantation process of hydrocarbons radicals, rather than the krypton ion energy.

  20. Morphology and crystallinity control of ultrathin TiO2 layers deposited on carbon nanotubes by temperature-step atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Guerra-Nuñez, Carlos; Zhang, Yucheng; Li, Meng; Chawla, Vipin; Erni, Rolf; Michler, Johann; Park, Hyung Gyu; Utke, Ivo

    2015-06-01

    Carbon nanotubes (CNTs) coated with titanium oxide (TiO2) have generated considerable interest over the last decade and become a promising nanomaterial for a wide range of energy applications. The efficient use of the outstanding electrical properties of this nanostructure relies heavily on the quality of the interface and the thickness and morphology of the TiO2 layer. However, complete surface coverage of the chemically inert CNTs and appropriate control of the morphology of the TiO2 layer have not been achieved so far. Here, we report a new strategy to obtain ultrathin TiO2 coatings deposited by ``Temperature-step'' Atomic Layer Deposition (TS-ALD) with complete surface coverage of non-functionalized multiwall carbon nanotubes (MWCNTs) and controlled morphology and crystallinity of the TiO2 film. This strategy consists of adjusting the temperature during the ALD deposition to obtain the desired morphology. Complete coverage of long non-functionalized MWCNTs with conformal anatase layers was obtained by using a low temperature of 60 °C during the nucleation stage followed by an increase to 220 °C during the growth stage. This resulted in a continuous and amorphous TiO2 layer, covered with a conformal anatase coating. Starting with the deposition at 220 °C and reducing to 60 °C resulted in sporadic crystal grains at the CNT/TiO2 interface covered with an amorphous TiO2 layer. The results were accomplished through an extensive study of nucleation and growth of titanium oxide films on MWCNTs, of which a detailed characterization is presented in this work.Carbon nanotubes (CNTs) coated with titanium oxide (TiO2) have generated considerable interest over the last decade and become a promising nanomaterial for a wide range of energy applications. The efficient use of the outstanding electrical properties of this nanostructure relies heavily on the quality of the interface and the thickness and morphology of the TiO2 layer. However, complete surface coverage of the

  1. On the time-course of adjacent and non-adjacent transposed-letter priming

    PubMed Central

    Ktori, Maria; Kingma, Brechtsje; Hannagan, Thomas; Holcomb, Phillip J.; Grainger, Jonathan

    2014-01-01

    We compared effects of adjacent (e.g., atricle-ARTICLE) and non-adjacent (e.g., actirle-ARTICLE) transposed-letter (TL) primes in an ERP study using the sandwich priming technique. TL priming was measured relative to the standard double-substitution condition. We found significantly stronger priming effects for adjacent transpositions than non-adjacent transpositions (with 2 intervening letters) in behavioral responses (lexical decision latencies), and the adjacent priming effects emerged earlier in the ERP signal, at around 200 ms post-target onset. Non-adjacent priming effects emerged about 50 ms later and were short-lived, being significant only in the 250-300 ms time-window. Adjacent transpositions on the other hand continued to produce priming in the N400 time-window (300-500 ms post-target onset). This qualitatively different pattern of priming effects for adjacent and non-adjacent transpositions is discussed in the light of different accounts of letter transposition effects, and the utility of drawing a distinction between positional flexibility and positional noise. PMID:25364497

  2. Unraveling the formation of HCPH(X2A') molecules in extraterrestrial environments: crossed molecular beam study of the reaction of carbon atoms, C(3Pj), with phosphine, PH3(X1A1).

    PubMed

    Guo, Y; Gu, X; Zhang, F; Sun, B J; Tsai, M F; Chang, A H H; Kaiser, R I

    2007-05-03

    The reaction between ground state carbon atoms, C(3P(j)), and phosphine, PH3(X(1)A1), was investigated at two collision energies of 21.1 and 42.5 kJ mol(-1) using the crossed molecular beam technique. The chemical dynamics extracted from the time-of-flight spectra and laboratory angular distributions combined with ab initio calculations propose that the reaction proceeds on the triplet surface via an addition of atomic carbon to the phosphorus atom. This leads to a triplet CPH3 complex. A successive hydrogen shift forms an HCPH2 intermediate. The latter was found to decompose through atomic hydrogen emission leading to the cis/trans-HCPH(X(2)A') reaction products. The identification of cis/trans-HCPH(X(2)A') molecules under single collision conditions presents a potential pathway to form the very first carbon-phosphorus bond in extraterrestrial environments like molecular clouds and circumstellar envelopes, and even in the postplume chemistry of the collision of comet Shoemaker-Levy 9 with Jupiter.

  3. Atomic layer deposition of Al-doped ZnO/Al2O3 double layers on vertically aligned carbon nanofiber arrays.

    PubMed

    Malek, Gary A; Brown, Emery; Klankowski, Steven A; Liu, Jianwei; Elliot, Alan J; Lu, Rongtao; Li, Jun; Wu, Judy

    2014-05-14

    High-aspect-ratio, vertically aligned carbon nanofibers (VACNFs) were conformally coated with aluminum oxide (Al2O3) and aluminum-doped zinc oxide (AZO) using atomic layer deposition (ALD) in order to produce a three-dimensional array of metal-insulator-metal core-shell nanostructures. Prefunctionalization before ALD, as required for initiating covalent bonding on a carbon nanotube surface, was eliminated on VACNFs due to the graphitic edges along the surface of each CNF. The graphitic edges provided ideal nucleation sites under sequential exposures of H2O and trimethylaluminum to form an Al2O3 coating up to 20 nm in thickness. High-resolution transmission electron microscopy (HRTEM) and scanning electron microscopy images confirmed the conformal core-shell AZO/Al2O3/CNF structures while energy-dispersive X-ray spectroscopy verified the elemental composition of the different layers. HRTEM selected area electron diffraction revealed that the as-made Al2O3 by ALD at 200 °C was amorphous, and then, after annealing in air at 450 °C for 30 min, was converted to polycrystalline form. Nevertheless, comparable dielectric constants of 9.3 were obtained in both cases by cyclic voltammetry at a scan rate of 1000 V/s. The conformal core-shell AZO/Al2O3/VACNF array structure demonstrated in this work provides a promising three-dimensional architecture toward applications of solid-state capacitors with large surface area having a thin, leak-free dielectric.

  4. Anhydrous TEMPO-H: reactions of a good hydrogen atom donor with low-valent carbon centres.

    PubMed

    Giffin, Nick A; Makramalla, Miller; Hendsbee, Arthur D; Robertson, Katherine N; Sherren, Cody; Pye, Cory C; Masuda, Jason D; Clyburne, Jason A C

    2011-05-21

    In this paper, we report a novel synthesis of anhydrous 1-hydroxy-2,2,6,6-tetramethyl-piperidine (TEMPO-H). An X-ray crystal structure and full characterization of the compound are included. Compared to hydrated TEMPO-H, its anhydrous form exhibits improved stability and a differing chemical reactivity. The reactions of anhydrous TEMPO-H with a variety of low-valent carbon centres are described. For example, anhydrous TEMPO-H was reacted with 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene (IMes), an unsaturated NHC. Crystals of [CHNC(6)H(2)(CH(3))(3)](2)C···HO(NC(5)H(6)(CH(3))(4)), IMes···TEMPO-H, were isolated and a crystal structure determined. The experimental structure is compared to the results of theoretical calculations on the hydrogen-bonded dimer. Anhydrous TEMPO-H was also reacted with the saturated NHC, 1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene (SIPr), giving the product [CH(2)Ni-Pr(2)C(6)H(3)](2)CH···O(NC(5)H(6)(CH(3))(4)). In contrast, the reaction of hydrated TEMPO-H with 1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene gave small amounts of the hydrolysis product, N-(2,6-diisopropylphenyl)-N-[2-(2,6-diisopropylphenylamino)ethyl]formamide. Finally, anhydrous TEMPO-H was reacted with (triphenylphosphoranylidene)ketene to generate Ph(3)PC(H)C(=O)O(NC(5)H(6)(CH(3))(4)). A full characterization of the product, including an X-ray crystal structure, is described.

  5. On-surface generation and imaging of arynes by atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Pavliček, Niko; Schuler, Bruno; Collazos, Sara; Moll, Nikolaj; Pérez, Dolores; Guitián, Enrique; Meyer, Gerhard; Peña, Diego; Gross, Leo

    2015-08-01

    Reactive intermediates are involved in many chemical transformations. However, their characterization is a great challenge because of their short lifetimes and high reactivities. Arynes, formally derived from arenes by the removal of two hydrogen atoms from adjacent carbon atoms, are prominent reactive intermediates that have been hypothesized for more than a century. Their rich chemistry enables a widespread use in synthetic chemistry, as they are advantageous building blocks for the construction of polycyclic compounds that contain aromatic rings. Here, we demonstrate the generation and characterization of individual polycyclic aryne molecules on an ultrathin insulating film by means of low-temperature scanning tunnelling microscopy and atomic force microscopy. Bond-order analysis suggests that a cumulene resonance structure is the dominant one, and the aryne reactivity is preserved at cryogenic temperatures. Our results provide important insights into the chemistry of these elusive intermediates and their potential application in the field of on-surface synthesis.

  6. Atomic layer deposited highly dispersed platinum nanoparticles supported on non-functionalized multiwalled carbon nanotubes for the hydrogenation of xylose to xylitol

    NASA Astrophysics Data System (ADS)

    Liang, Xinhua; Jiang, Chengjun

    2013-09-01

    Highly dispersed platinum nanoparticles were deposited on gram quantities of non-functionalized multiwalled carbon nanotubes (MWCNTs) by atomic layer deposition (ALD) in a fluidized bed reactor at 300 °C. (Methylcyclopentadienyl) trimethylplatinum and oxygen were used as precursors. The results of TEM analysis showed that 1.3 nm Pt nanoparticles were highly dispersed on non-functionalized MWCNTs. The porous structures of MWCNTs did not change with the deposition of Pt nanoparticles. For comparison, the commercial 3 wt% Pt/C catalyst was also characterized. The ALD-prepared Pt/MWCNT was used for the hydrogenation of xylose to xylitol. The ALD-prepared Pt/MWCNT showed the best catalytic performance with 100 % conversion of xylose and 99.3 % selectivity to xylitol, compared to commercially available Pt/C, Ru/C, and Raney Ni catalysts. The stability of ALD produced Pt/MWCNT catalyst was higher than that of the commercial Pt/C, due to the presence of surface defects on the MWCNTs and the strong metal-support interaction for the ALD-prepared Pt/MWCNT catalyst.

  7. Graphite furnace atomic absorption spectrometric detection of vanadium in water and food samples after solid phase extraction on multiwalled carbon nanotubes.

    PubMed

    Wadhwa, Sham Kumar; Tuzen, Mustafa; Gul Kazi, Tasneem; Soylak, Mustafa

    2013-11-15

    Vanadium(V) ions as 8-hydroxyquinoline chelates were loaded on multiwalled carbon nanotubes (MWNTs) in a mini chromatographic column. Vanadium was determined by graphite furnace atomic absorption spectrometry (GFAAS). Various analytical parameters including pH of the working solutions, amounts of 8-hydroxyquinoline, eluent type, sample volume, and flow rates were investigated. The effects of matrix ions and some transition metals were also studied. The column can be reused 250 times without any loss in its sorption properties. The preconcentration factor was found as 100. Detection limit (3 s) and limit of quantification (10 s) for the vanadium in the optimal conditions were observed to be 0.012 µg L(-1) and 0.040 μg L(-1), respectively. The capacity of adsorption was 9.6 mg g(-1). Relative standard deviation (RSD) was found to be 5%. The validation of the method was confirmed by using NIST SRM 1515 Apple leaves, NIST SRM 1570a Spinach leaves and GBW 07605 Tea certified reference materials. The procedure was applied to the determination of vanadium in tap water and bottled drinking water samples. The procedure was also successfully applied to microwave digested food samples including black tea, coffee, tomato, cabbage, zucchini, apple and chicken samples.

  8. Quantitative analysis of mechanical and electrostatic properties of poly(lactic) acid fibers and poly(lactic) acid-carbon nanotube composites using atomic force microscopy.

    PubMed

    Iqbal, Qais; Bernstein, Peter; Zhu, Yazhe; Rahamim, Joseph; Cebe, Peggy; Staii, Cristian

    2015-03-13

    We use atomic force microscopy (AFM) to perform a systematic quantitative characterization of the elastic modulus and dielectric constant of poly(L-lactic acid) electrospun nanofibers (PLLA), as well as composites of PLLA fibers with 1.0 wt% embedded multiwall carbon nanotubes (MWCNTs-PLLA). The elastic moduli are measured in the fiber skin region via AFM nanoindentation, and the dielectric constants are determined by measuring the phase shifts obtained via electrostatic force microscopy (EFM). We find that the average value for the elastic modulus for PLLA fibers is (9.8 ± 0.9) GPa, which is a factor of 2 larger than the measured average elastic modulus for MWCNT-PLLA composites (4.1 ± 0.7) GPa. We also use EFM to measure dielectric constants for both types of fibers. These measurements show that the dielectric constants of the MWCNT-PLLA fibers are significantly larger than the corresponding values obtained for PLLA fiber. This result is consistent with the higher polarizability of the MWCNT-PLLA composites. The measurement methods presented are general, and can be applied to determine the mechanical and electrical properties of other polymers and polymer nanocomposites.

  9. Atomic and molecular supernovae

    NASA Technical Reports Server (NTRS)

    Liu, Weihong

    1997-01-01

    Atomic and molecular physics of supernovae is discussed with an emphasis on the importance of detailed treatments of the critical atomic and molecular processes with the best available atomic and molecular data. The observations of molecules in SN 1987A are interpreted through a combination of spectral and chemical modelings, leading to strong constraints on the mixing and nucleosynthesis of the supernova. The non-equilibrium chemistry is used to argue that carbon dust can form in the oxygen-rich clumps where the efficient molecular cooling makes the nucleation of dust grains possible. For Type Ia supernovae, the analyses of their nebular spectra lead to strong constraints on the supernova explosion models.

  10. Theoretical model for electrophilic oxygen atom insertion into hydrocarbons

    SciTech Connect

    Bach, R.D.; Su, M.D. ); Andres, J.L. Wayne State Univ., Detroit, MI ); McDouall, J.J.W. )

    1993-06-30

    A theoretical model suggesting the mechanistic pathway for the oxidation of saturated-alkanes to their corresponding alcohols and ketones is described. Water oxide (H[sub 2]O-O) is employed as a model singlet oxygen atom donor. Molecular orbital calculations with the 6-31G basis set at the MP2, QCISD, QCISD(T), CASSCF, and MRCI levels of theory suggest that oxygen insertion by water oxide occurs by the interaction of an electrophilic oxygen atom with a doubly occupied hydrocarbon fragment orbital. The electrophilic oxygen approaches the hydrocarbon along the axis of the atomic carbon p orbital comprising a [pi]-[sub CH(2)] or [pi]-[sub CHCH(3)] fragment orbital to form a carbon-oxygen [sigma] bond. A concerted hydrogen migration to an adjacent oxygen lone pair of electrons affords the alcohol insertion product in a stereoselective fashion with predictable stereochemistry. Subsequent oxidation of the alcohol to a ketone (or aldehyde) occurs in a similar fashion and has a lower activation barrier. The calculated (MP4/6-31G*//MP2/6-31G*) activation barriers for oxygen atom insertion into the C-H bonds of methane, ethane, propane, butane, isobutane, and methanol are 10.7, 8.2, 3.9, 4.8, 4.5, and 3.3 kcal/mol, respectively. We use ab initio molecular orbital calculations in support of a frontier MO theory that provides a unique rationale for both the stereospecificity and the stereoselectivity of insertion of electrophilic oxygen and related electrophiles into the carbon-hydrogen bond. 13 refs., 7 figs., 2 tabs.

  11. Impact of adjacent land use on coastal wetland sediments.

    PubMed

    Karstens, Svenja; Buczko, Uwe; Jurasinski, Gerald; Peticzka, Robert; Glatzel, Stephan

    2016-04-15

    Coastal wetlands link terrestrial with marine ecosystems and are influenced from both land and sea. Therefore, they are ecotones with strong biogeochemical gradients. We analyzed sediment characteristics including macronutrients (C, N, P, K, Mg, Ca, S) and heavy metals (Mn, Fe, Cu, Zn, Al, Co, Cr, Ni) of two coastal wetlands dominated by Phragmites australis at the Darss-Zingst Bodden Chain, a lagoon system at the Southern Baltic Sea, to identify the impact of adjacent land use and to distinguish between influences from land or sea. In the wetland directly adjacent to cropland (study site Dabitz) heavy metal concentrations were significantly elevated. Fertilizer application led to heavy metal accumulation in the sediments of the adjacent wetland zones. In contrast, at the other study site (Michaelsdorf), where the hinterland has been used as pasture, heavy metal concentrations were low. While the amount of macronutrients was also influenced by vegetation characteristics (e.g. carbon) or water chemistry (e.g. sulfate), the accumulation of heavy metals is regarded as purely anthropogenic influence. A principal component analysis (PCA) based on the sediment data showed that the wetland fringes of the two study sites are not distinguishable, neither in their macronutrient status nor in their concentrations of heavy metals, whereas the interior zones exhibit large differences in terms of heavy metal concentrations. This suggests that seaside influences are minor compared to influences from land. Altogether, heavy metal concentrations were still below national precautionary and action values. However, if we regard the macronutrient and heavy metal concentrations in the wetland fringes as the natural background values, an accumulation of trace elements from agricultural production in the hinterland is apparent. Thus, coastal wetlands bordering croplands may function as effective pollutant buffers today, but the future development has to be monitored closely to avoid

  12. Activated carbon-modified knotted reactor coupled to electrothermal atomic absorption spectrometry for sensitive determination of arsenic species in medicinal herbs and tea infusions

    NASA Astrophysics Data System (ADS)

    Grijalba, Alexander Castro; Martinis, Estefanía M.; Lascalea, Gustavo E.; Wuilloud, Rodolfo G.

    2015-01-01

    A flow injection system based on a modified polytetrafluoroethylene (PTFE) knotted reactor (KR) was developed for arsenite [As(III)] and arsenate [As(V)] species preconcentration and determination by electrothermal atomic absorption spectrometry (ETAAS). Activated carbon (AC) was immobilized on the inner walls of a PTFE KR by a thermal treatment. A significant increase in analyte retention was obtained with the AC-modified KR (100%) as compared to the regular PTFE KR (25%). The preconcentration method involved the on-line formation of As(III)-ammonium pyrrolidinedithiocarbamate (As-APDC) complex, followed by its adsorption onto the inner walls of the AC-modified KR. After analyte retention, the complex was eluted with acetone directly into the graphite furnace of ETAAS. The parameters affecting the flow injection system were evaluated with a full central composite face centered design with three center points. Under optimum conditions, a preconcentration factor of 200 was obtained with 10 ml of sample. The detection limit was 4 ng L- 1 and the relative standard deviation (RSD) for six replicate measurements at 0.2 μg L- 1 of As were 4.3% and 4.7% for As(III) and As(V), respectively. The developed methodology was highly selective towards As(III), while As(V), monomethylarsonic acid [MMA(V)] and dimethylarsinic [DMA(V)] were not retained in the AC-modified KR. The proposed method was successfully applied for As speciation analysis in infusions originated from medicinal herbs and tea.

  13. Free Energetics of Carbon Nanotube Association in Aqueous Inorganic NaI Salt Solutions: Temperature Effects using All-Atom Molecular Dynamics Simulations

    PubMed Central

    Ou, Shu-Ching; Cui, Di; Wezowicz, Matthew; Taufer, Michela; Patel, Sandeep

    2015-01-01

    In this study we examine the temperature dependence of free energetics of nanotube association by using GPU-enabled all-atom molecular dynamics simulations (FEN ZI) with two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution. Results suggest that the free energy, enthalpy and entropy changes for the association process are all reduced at the high temperature, in agreement with previous investigations using other hydrophobes. Via the decomposition of free energy into individual components, we found that solvent contribution (including water, anion and cation contributions) is correlated with the spatial distribution of the corresponding species and is influenced distinctly by the temperature. We studied the spatial distribution and the structure of the solvent in different regions: intertube, intra-tube and the bulk solvent. By calculating the fluctuation of coarse-grained tube-solvent surfaces, we found that tube-water interfacial fluctuation exhibits the strongest temperature dependence. By taking ions to be a solvent-like medium in the absence of water, tube-anion interfacial fluctuation also shows similar but weaker dependence on temperature, while tube-cation interfacial fluctuation shows no dependence in general. These characteristics are discussed via the malleability of their corresponding solvation shells relative to the nanotube surface. Hydrogen bonding profiles and tetrahedrality of water arrangement are also computed to compare the structure of solvent in the solvent bulk and intertube region. The hydrophobic confinement induces a relatively lower concentration environment in the intertube region, therefore causing different intertube solvent structures which depend on the tube separation. This study is relevant in the continuing discourse on hydrophobic interactions (as they impact generally a broad class of phenomena in biology, biochemistry, and materials science and soft condensed matter research), and interpretations of

  14. Separation of some mono-, di- and tri-unsaturated fatty acids containing 18 carbon atoms by high-performance liquid chromatography and photodiode array detection.

    PubMed

    Czauderna, M; Kowalczyk, J

    2001-08-25

    Positional and geometric isomers of mono-, di- and tri-unsaturated fatty acids containing 18 carbon atoms were separated on commercially available reversed-phase columns in gradient systems composed of acetonitrile and water, utilizing photodiode array detection. The biological samples were hydrolyzed with 2 M NaOH for 35-40 min at 85-90 degrees C. After cooling, the hydrolysates were acidified with 4 M HCl and the free fatty acids were extracted with dichloromethane. The organic solvent was removed in a gentle stream of argon. The fatty acids were determined after pre-column derivatization with dibromacetophenone in the presence of triethylamine. The reaction components were mixed and reacted for 2 h at 50 degrees C. Separations of derivatized fatty acids were performed on two C18 columns (Nova Pak C18, 4 microm, 250x4.6 mm, Waters) by binary or ternate gradient programs and UV detection at 254 and 235 nm. The geometric and positional isomers of some unsaturated fatty acids were substantially retained on the C18 columns and were distinct from some saturated fatty acids, endogenous substances in biological samples or background interference. Only slight separation of critical pairs of cis-9 C18:1/cis-11 C18:1 and cis-6 C18:1/trans-11 C18:1 was obtained. A ternate gradient program can be used for complete fractionation of a mixture of conjugated linoleic acid isomers (CLA) from cis-9, cis-12 and trans-9, trans-12 isomers of C18:2. The CLA isomers in the effluent were monitored at 235 nm. The CLA isomers were differentiated from saturated and unsaturated fatty acids using a photodiode array detector. The utility of the method was demonstrated by evaluating the fatty acid composition of duodenal digesta, rapeseed and maize oils.

  15. Mapping differential cellular protein response of mouse alveolar epithelial cells to multi-walled carbon nanotubes as a function of atomic layer deposition coating.

    PubMed

    Hilton, Gina M; Taylor, Alexia J; Hussain, Salik; Dandley, Erinn C; Griffith, Emily H; Garantziotis, Stavros; Parsons, Gregory N; Bonner, James C; Bereman, Michael S

    2017-04-01

    Carbon nanotubes (CNTs), a prototypical engineered nanomaterial, have been increasingly manufactured for a variety of novel applications over the past two decades. However, since CNTs possess fiber-like shape and cause pulmonary fibrosis in rodents, there is concern that mass production of CNTs will lead to occupational exposure and associated pulmonary diseases. The aim of this study was to use contemporary proteomics to investigate the mechanisms of cellular response in E10 mouse alveolar epithelial cells in vitro after exposure to multi-walled CNTs (MWCNTs) that were functionalized by atomic layer deposition (ALD). ALD is a method used to generate highly uniform and conformal nanoscale thin-film coatings of metals to enhance novel conductive properties of CNTs. We hypothesized that specific types of metal oxide coatings applied to the surface of MWCNTs by ALD would determine distinct proteomic profiles in mouse alveolar epithelial cells in vitro that could be used to predict oxidative stress and pulmonary inflammation. Uncoated (U)-MWCNTs were functionalized by ALD with zinc oxide (ZnO) to yield Z-MWCNTs or aluminum oxide (Al2O3) to yield A-MWCNTs. Significant differential protein expression was found in the following critical pathways: mTOR/eIF4/p70S6K signaling and Nrf-2 mediated oxidative stress response increased following exposure to Z-MWCNTs, interleukin-1 signaling increased following U-MWCNT exposure, and inhibition of angiogenesis by thrombospondin-1, oxidative phosphorylation, and mitochondrial dysfunction increased following A-MWCNT exposure. This study demonstrates that specific types of metal oxide thin film coatings applied by ALD produce distinct cellular and biochemical responses related to lung inflammation and fibrosis compared to uncoated MWCNT exposure in vitro.

  16. Reactive Molecular Simulation of the Damage Mitigation Efficacy of POSS-, Graphene-, and Carbon Nanotube-Loaded Polyimide Coatings Exposed to Atomic Oxygen Bombardment.

    PubMed

    Rahmani, Farzin; Nouranian, Sasan; Li, Xiaobing; Al-Ostaz, Ahmed

    2017-04-12

    Reactive molecular dynamics simulation was employed to compare the damage mitigation efficacy of pristine and polyimide (PI)-grafted polyoctahedral silsesquioxane (POSS), graphene (Gr), and carbon nanotubes (CNTs) in a PI matrix exposed to atomic oxygen (AO) bombardment. The concentration of POSS and the orientation of Gr and CNT nanoparticles were further investigated. Overall, the mass loss, erosion yield, surface damage, AO penetration depth, and temperature evolution are lower for the PI systems with randomly oriented CNTs and Gr or PI-grafted POSS compared to those of the pristine POSS or aligned CNT and Gr systems at the same nanoparticle concentration. On the basis of experimental early degradation data (before the onset of nanoparticle damage), the amount of exposed PI, which has the highest erosion yield of all material components, on the material surface is the most important parameter affecting the erosion yield of the hybrid material. Our data indicate that the PI systems with randomly oriented Gr and CNT nanoparticles have the lowest amount of exposed PI on the material surface; therefore, a lower erosion yield is obtained for these systems compared to that of the PI systems with aligned Gr and CNT nanoparticles. However, the PI/grafted-POSS system has a significantly lower erosion yield than that of the PI systems with aligned Gr and CNT nanoparticles, again due to a lower amount of exposed PI on the surface. When comparing the PI systems loaded with PI-grafted POSS versus pristine POSS at low and high nanoparticle concentrations, our data indicate that grafting the POSS and increasing the POSS concentration lower the erosion yield by a factor of about 4 and 1.5, respectively. The former is attributed to a better dispersion of PI-grafted POSS versus that of the pristine POSS in the PI matrix, as determined by the radial distribution function.

  17. Synthesis of ZnTe dendrites on multi-walled carbon nanotubes/polyimide nanocomposite membrane by electrochemical atomic layer deposition and photoelectrical property research

    SciTech Connect

    Jiang, Yimin; Kou, Huanhuan; Li, Jiajia; Yu, Shengjiao; Du, Yongling; Ye, Weichun; Wang, Chunming

    2012-10-15

    We report on the electrochemical atomic layer deposition (EC-ALD) of ZnTe dendrites on the carboxyl-functionalized multi-walled carbon nanotubes/polyimide (COOH-MWCNTs/PI) membrane. Electrochemical characteristics were studied by cyclic voltammetry (CV) and the deposition of ZnTe dendrites was completed using amperometric method (I-t). The prepared ZnTe dendrites were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The growth mechanism of ZnTe dendrites was elucidated to give a deep understanding of crystal growth. The concentration of reagents and deposition cycle had a significant effect on the morphology and structure of deposits. UV-vis transmission study indicated a direct band gap of 2.26 eV. Photoelectrical measurement confirmed the p-type conductivity of ZnTe dendrites, which indicated that the dendritic ZnTe crystals may have potential practical application in optoelectronic devices. - Graphical abstract: Representative SEM images of ZnTe dendrites. (a) Panorama of ZnTe dendrites; (b) a single dendrite. The regular branches appeared like leaves and showed a parallel arrangement layer upon layer between each other. Highlights: Black-Right-Pointing-Pointer ZnTe dendrites were successfully synthesized on CNTs/PI membrane by electrodeposition. Black-Right-Pointing-Pointer The growth mechanism of ZnTe dendritic structures was investigated in detail. Black-Right-Pointing-Pointer The concentration and deposition cycle greatly affected the morphology of ZnTe. Black-Right-Pointing-Pointer OCP and I-t studies showed that ZnTe can be beneficial to photoelectric applications.

  18. Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy.

    PubMed

    Kawai, Shigeki; Sadeghi, Ali; Okamoto, Toshihiro; Mitsui, Chikahiko; Pawlak, Rémy; Meier, Tobias; Takeya, Jun; Goedecker, Stefan; Meyer, Ernst

    2016-10-01

    The on-surface Ullmann-type chemical reaction synthesizes polymers by linking carbons of adjacent molecules on solid surfaces. Although an organometallic compound is recently identified as the reaction intermediate, little is known about the detailed structure of the bonded organometallic species and its influence on the molecule and the reaction. Herein atomic force microscopy at low temperature is used to study the reaction with 3,9-diiododinaphtho[2,3-b:2',3'-d]thiophene (I-DNT-VW), which is polymerized on Ag(111) in vacuum. Thermally sublimated I-DNT-VW picks up a Ag surface atom, forming a CAg bond at one end after removing an iodine. The CAg bond is usually short-lived, and a CAgC organometallic bond immediately forms with an adjacent molecule. The existence of the bonded Ag atoms strongly affects the bending angle and adsorption height of the molecular unit. Density functional theory calculations reveal the bending mechanism, which reveals that charge from the terminus of the molecule is transferred via the Ag atom into the organometallic bond and strengths the local adsorption to the substrate. Such deformations vanish when the Ag atoms are removed by annealing and CC bonds are established.

  19. Adjacent Segment Pathology after Anterior Cervical Fusion

    PubMed Central

    Chung, Jae Yoon; Park, Jong-Beom; Seo, Hyoung-Yeon

    2016-01-01

    Anterior cervical fusion has become a standard of care for numerous pathologic conditions of the cervical spine. However, subsequent development of clinically significant disc disease at levels adjacent to fused discs is a serious long-term complication of this procedure. As more patients live longer after surgery, it is foreseeable that adjacent segment pathology (ASP) will develop in increasing numbers of patients. Also, ASP has been studied more intensively with the recent popularity of motion preservation technologies like total disc arthroplasty. The true nature and scope of ASP remains poorly understood. The etiology of ASP is most likely multifactorial. Various factors including altered biomechanical stresses, surgical disruption of soft tissue and the natural history of cervical disc disease contribute to the development of ASP. General factors associated with disc degeneration including gender, age, smoking and sports may play a role in the development of ASP. Postoperative sagittal alignment and type of surgery are also considered potential causes of ASP. Therefore, a spine surgeon must be particularly careful to avoid unnecessary disruption of the musculoligamentous structures, reduced risk of direct injury to the disc during dissection and maintain a safe margin between the plate edge and adjacent vertebrae during anterior cervical fusion. PMID:27340541

  20. Results of apparent atomic oxygen reactions on Ag, C, and Os exposed during the Shuttle STS-4 orbits

    NASA Technical Reports Server (NTRS)

    Peters, P. N.; Linton, R. C.; Miller, E. R.

    1983-01-01

    Films selected for anticipated reaction with atomic oxygen, namely carbon, silver, and osmium, were exposed during the Shuttle STS-4 mission. A silver film within 5 nm of 225 nm thick was converted to a transparent blue-green interference film within 5 nm of 355 nm thick. Both carbon and osmium films 10-30 nm thick apparently formed volatile oxides and disappeared, except where well shielded. A calculated total of approximately 7 x 10 to the 19th oxygen atoms per sq cm struck the surfaces, which could have removed on the order of 3 microns of material if only 10 percent reacted. The absence of apparent effects on adjacent thin and thick gold films is offered as evidence that sputtering is not responsible.

  1. Atomic polarizabilities

    SciTech Connect

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  2. An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface.

    PubMed

    Koizumi, Kenichi; Nobusada, Katsuyuki; Boero, Mauro

    2017-02-01

    The reaction mechanisms of CO molecules interacting with a Cu/CeO2 surface and related morphological modifications occurring upon removal of O atoms to generate CO2 are investigated by first-principles dynamical simulations complemented by a free-energy sampling technique. We show that the reactivity of oxygen atoms located in the first layer in the vicinity of the Cu site is remarkably high because of a reduction of the O coordination number. Moreover, we evidence that the doped Cu atoms are responsible for an enhancement of the exposure of other surrounding O atoms, even below the first surface layer, which can then easily react with CO and are gradually removed from the system in the oxidation process. The underlying mechanism responsible for such a high catalytic reactivity of the Cu/CeO2 surface toward CO oxidation is rationalized in terms of the characteristics of the doped Cu. In fact, this copper site is responsible for providing an increasing number of O atoms participating in the catalysis by exposing subsequently all O atoms in the vicinity which are likely to react with an approaching CO. This peculiarity of the Cu atoms extends to O atoms which initially can be deeply buried up to the fourth layer underneath the surface. The mechanism unveiled here provides useful insights into the fundamental mechanism and suggests strategies for the engineering and design of more effective ceria-based catalysts via metal doping.

  3. A molecular dynamics study of the effect of thermal boundary conductance on thermal transport of ideal crystal of n-alkanes with different number of carbon atoms

    NASA Astrophysics Data System (ADS)

    Rastgarkafshgarkolaei, Rouzbeh; Zeng, Yi; Khodadadi, J. M.

    2016-05-01

    Phase change materials such as n-alkanes that exhibit desirable characteristics such as high latent heat, chemical stability, and negligible supercooling are widely used in thermal energy storage applications. However, n-alkanes have the drawback of low thermal conductivity values. The low thermal conductivity of n-alkanes is linked to formation of randomly oriented nano-domains of molecules in their solid structure that is responsible for excessive phonon scattering at the grain boundaries. Thus, understanding the thermal boundary conductance at the grain boundaries can be crucial for improving the effectiveness of thermal storage systems. The concept of the ideal crystal is proposed in this paper, which describes a simplified model such that all the nano-domains of long-chain n-alkanes are artificially aligned perfectly in one direction. In order to study thermal transport of the ideal crystal of long-chain n-alkanes, four (4) systems (C20H42, C24H50, C26H54, and C30H62) are investigated by the molecular dynamics simulations. Thermal boundary conductance between the layers of ideal crystals is determined using both non-equilibrium molecular dynamics (NEMD) and equilibrium molecular dynamics (EMD) simulations. Both NEMD and EMD simulations exhibit no significant change in thermal conductance with the molecular length. However, the values obtained from the EMD simulations are less than the values from NEMD simulations with the ratio being nearly three (3) in most cases. This difference is due to the nature of EMD simulations where all the phonons are assumed to be in equilibrium at the interface. Thermal conductivity of the n-alkanes in three structures including liquid, solid, and ideal crystal is investigated utilizing NEMD simulations. Our results exhibit a very slight rise in thermal conductivity values as the number of carbon atoms of the chain increases. The key understanding is that thermal transport can be significantly altered by how the molecules and the

  4. Influence of atomic physics on EDGE2D-EIRENE simulations of JET divertor detachment with carbon and beryllium/tungsten plasma-facing components

    NASA Astrophysics Data System (ADS)

    Guillemaut, C.; Pitts, R. A.; Kukushkin, A. S.; Gunn, J. P.; Bucalossi, J.; Arnoux, G.; Belo, P.; Brezinsek, S.; Brix, M.; Corrigan, G.; Devaux, S.; Flanagan, J.; Groth, M.; Harting, D.; Huber, A.; Jachmich, S.; Kruezi, U.; Lehnen, M.; Marchetto, C.; Marsen, S.; Meigs, A. G.; Meyer, O.; Stamp, M.; Strachan, J. D.; Wiesen, S.; Wischmeier, M.; EFDA Contributors, JET

    2014-09-01

    The EDGE2D-EIRENE code is applied for simulation of divertor detachment during matched density ramp experiments in high triangularity, L-mode plasmas in both JET-Carbon (JET-C) and JET-ITER-Like Wall (JET-ILW). The code runs without drifts and includes either C or Be as impurity, but not W, assuming that the W targets have been coated with Be via main chamber migration. The simulations reproduce reasonably well the observed particle flux detachment as density is raised in both JET-C and JET-ILW experiments and can better match the experimental in-out divertor target power asymmetry if the heat flux entering the outer divertor is artificially set at around 2-3 times that entering the inner divertor. A careful comparison between different sets of atomic physics processes used in EIRENE shows that the detachment modelled by EDGE2D-EIRENE relies only on an increase of the particle sinks and not on a decrease of the ionization source. For the rollover and the beginning of the partially detached phase, the particle losses by perpendicular transport and the molecular activated recombination processes are mainly involved. For a deeper detachment with significant target ion flux reduction, volume recombination appears to be the main contributor. The elastic molecule-ion collisions are also important to provide good neutral confinement in the divertor and thus stabilize the simulations at low electron temperature (Te), when the sink terms are strong. Comparison between EDGE2D-EIRENE and SOLPS4.3 simulations of the density ramp in C shows similar detachment trends, but the importance of the elastic ion-molecule collisions is reduced in SOLPS4.3. Both codes suggest that any process capable of increasing the neutral confinement in the divertor should help to improve the modelling of the detachment. A further outcome of this work has been to demonstrate that key JET divertor diagnostic signals—Langmuir probe Te and bolometric tomographic reconstructions—are running beyond

  5. Adjacent-level arthroplasty following cervical fusion.

    PubMed

    Rajakumar, Deshpande V; Hari, Akshay; Krishna, Murali; Konar, Subhas; Sharma, Ankit

    2017-02-01

    OBJECTIVE Adjacent-level disc degeneration following cervical fusion has been well reported. This condition poses a major treatment dilemma when it becomes symptomatic. The potential application of cervical arthroplasty to preserve motion in the affected segment is not well documented, with few studies in the literature. The authors present their initial experience of analyzing clinical and radiological results in such patients who were treated with arthroplasty for new or persistent arm and/or neck symptoms related to neural compression due to adjacent-segment disease after anterior cervical discectomy and fusion (ACDF). METHODS During a 5-year period, 11 patients who had undergone ACDF anterior cervical discectomy and fusion (ACDF) and subsequently developed recurrent neck or arm pain related to adjacent-level cervical disc disease were treated with cervical arthroplasty at the authors' institution. A total of 15 devices were implanted (range of treated levels per patient: 1-3). Clinical evaluation was performed both before and after surgery, using a visual analog scale (VAS) for pain and the Neck Disability Index (NDI). Radiological outcomes were analyzed using pre- and postoperative flexion/extension lateral radiographs measuring Cobb angle (overall C2-7 sagittal alignment), functional spinal unit (FSU) angle, and range of motion (ROM). RESULTS There were no major perioperative complications or device-related failures. Statistically significant results, obtained in all cases, were reflected by an improvement in VAS scores for neck/arm pain and NDI scores for neck pain. Radiologically, statistically significant increases in the overall lordosis (as measured by Cobb angle) and ROM at the treated disc level were observed. Three patients were lost to follow-up within the first year after arthroplasty. In the remaining 8 cases, the duration of follow-up ranged from 1 to 3 years. None of these 8 patients required surgery for the same vertebral level during the follow

  6. Atomic-absorption determination of mercury in geological materials by flame and carbon-rod atomisation after solvent extraction and using co-extracted silver as a matrix modifier

    USGS Publications Warehouse

    Sanzolone, R.F.; Chao, T.T.

    1983-01-01

    Based on modifications and expansion of the original Tindall's solvent extraction flame atomic-absorption procedure, an atomic-absorption spectrophotometric method has been developed for the determination of mercury in geological materials. The sample is digested with nitric and hydrochloric acids in a boiling water-bath. The solution is made ammoniacal and potassium iodide and silver nitrate are added. The mercury is extracted into isobutyl methyl ketone as the tetraiodomercurate(ll). Added silver is co-extracted with mercury and serves as a matrix modifier in the carbon-rod atomiser. The mercury in the isobutyl methyl ketone extract may be determined by either the flame- or the carbon-rod atomisation method, depending on the concentration level. The limits of determination are 0.05-10 p.p.m. of mercury for the carbon-rod atomisation and 1 -200 p.p.m. of mercury for the flame atomisation. Mercury values for reference samples obtained by replicate analyses are in good agreement with those reported by other workers, with relative standard deviations ranging from 2.3 to 0.9%. Recoveries of mercury spiked at two levels were 93-106%. Major and trace elements commonly found in geological materials do not interfere.

  7. Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I2-closo-1,2-C2B10H10: An Electron Diffraction and Computational Study.

    PubMed

    Vishnevskiy, Yury V; Tikhonov, Denis S; Reuter, Christian G; Mitzel, Norbert W; Hnyk, Drahomír; Holub, Josef; Wann, Derek A; Lane, Paul D; Berger, Raphael J F; Hayes, Stuart A

    2015-12-21

    Because of the comparable electron scattering abilities of carbon and boron, the electron diffraction structure of the C2v-symmetric molecule closo-1,2-C2B10H12 (1), one of the building blocks of boron cluster chemistry, is not as accurate as it could be. On that basis, we have prepared the known diiodo derivative of 1, 9,12-I2-closo-1,2-C2B10H10 (2), which has the same point-group symmetry as 1 but in which the presence of iodine atoms, with their much stronger ability to scatter electrons, ensures much better structural characterization of the C2B10 icosahedral core. Furthermore, the influence on the C2B10 geometry in 2 of the antipodally positioned iodine substituents with respect to both carbon atoms has been examined using the concerted application of gas electron diffraction and quantum chemical calculations at the MP2 and density functional theory (DFT) levels. The experimental and computed molecular geometries are in good overall agreement. Molecular dynamics simulations used to obtain vibrational parameters, which are needed for analyzing the electron diffraction data, have been performed for the first time for this class of compound. According to DFT calculations at the ZORA-SO/BP86 level, the (11)B chemical shifts of the boron atoms to which the iodine substituents are bonded are dominated by spin-orbit coupling. Magnetically induced currents within 2 have been calculated and compared to those for [B12H12](2-), the latter adopting a regular icosahedral structure with Ih point-group symmetry. Similar total current strengths are found but with a certain anisotropy, suggesting that spherical aromaticity is present; electron delocalization in the plane of the hetero atoms in 2 is slightly hindered compared to that for [B12H12](2-), presumably because of the departure from ideal icosahedral symmetry.

  8. Pd-Catalyzed Autotandem Reactions with N-Tosylhydrazones. Synthesis of Condensed Carbo- and Heterocycles by Formation of a C-C Single Bond and a C═C Double Bond on the Same Carbon Atom.

    PubMed

    Paraja, Miguel; Valdés, Carlos

    2017-04-05

    A new Pd-catalyzed autotandem reaction is introduced that consists of the cross-coupling of a benzyl bromide with a N-tosylhydrazone followed by an intramolecular Heck reaction with an aryl bromide. During the process, a single and a double C-C bond are formed on the same carbon atom. Two different arrangements for the reactive functional groups are possible, rendering great flexibility to the transformation. The same strategy led to 9-methylene-9H-fluorenes, 9-methylene-9H-xanthenes, 9-methylene-9,10-dihydroacridines, and also dihydropyrroloisoquinoline and dihydroindoloisoquinoline derivatives.

  9. 30 CFR 56.9103 - Clearance on adjacent tracks.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Clearance on adjacent tracks. 56.9103 Section..., Hauling, and Dumping Traffic Safety § 56.9103 Clearance on adjacent tracks. Railcars shall not be left on side tracks unless clearance is provided for traffic on adjacent tracks....

  10. 30 CFR 57.9103 - Clearance on adjacent tracks.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Clearance on adjacent tracks. 57.9103 Section..., Hauling, and Dumping Traffic Safety § 57.9103 Clearance on adjacent tracks. Railcars shall not be left on side tracks unless clearance is provided for traffic on adjacent tracks....

  11. 49 CFR 236.404 - Signals at adjacent control points.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ..., INSPECTION, MAINTENANCE, AND REPAIR OF SIGNAL AND TRAIN CONTROL SYSTEMS, DEVICES, AND APPLIANCES Traffic Control Systems Standards § 236.404 Signals at adjacent control points. Signals at adjacent controlled... 49 Transportation 4 2011-10-01 2011-10-01 false Signals at adjacent control points....

  12. 49 CFR 236.404 - Signals at adjacent control points.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ..., INSPECTION, MAINTENANCE, AND REPAIR OF SIGNAL AND TRAIN CONTROL SYSTEMS, DEVICES, AND APPLIANCES Traffic Control Systems Standards § 236.404 Signals at adjacent control points. Signals at adjacent controlled... 49 Transportation 4 2010-10-01 2010-10-01 false Signals at adjacent control points....

  13. 33 CFR 80.1395 - Puget Sound and adjacent waters.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 33 Navigation and Navigable Waters 1 2010-07-01 2010-07-01 false Puget Sound and adjacent waters... INTERNATIONAL NAVIGATION RULES COLREGS DEMARCATION LINES Thirteenth District § 80.1395 Puget Sound and adjacent waters. The 72 COLREGS shall apply on all waters of Puget Sound and adjacent waters, including Lake...

  14. 33 CFR 80.1395 - Puget Sound and adjacent waters.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 33 Navigation and Navigable Waters 1 2014-07-01 2014-07-01 false Puget Sound and adjacent waters... INTERNATIONAL NAVIGATION RULES COLREGS DEMARCATION LINES Thirteenth District § 80.1395 Puget Sound and adjacent waters. The 72 COLREGS shall apply on all waters of Puget Sound and adjacent waters, including Lake...

  15. 33 CFR 80.1395 - Puget Sound and adjacent waters.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 33 Navigation and Navigable Waters 1 2013-07-01 2013-07-01 false Puget Sound and adjacent waters... INTERNATIONAL NAVIGATION RULES COLREGS DEMARCATION LINES Thirteenth District § 80.1395 Puget Sound and adjacent waters. The 72 COLREGS shall apply on all waters of Puget Sound and adjacent waters, including Lake...

  16. 33 CFR 80.1395 - Puget Sound and adjacent waters.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 33 Navigation and Navigable Waters 1 2011-07-01 2011-07-01 false Puget Sound and adjacent waters... INTERNATIONAL NAVIGATION RULES COLREGS DEMARCATION LINES Thirteenth District § 80.1395 Puget Sound and adjacent waters. The 72 COLREGS shall apply on all waters of Puget Sound and adjacent waters, including Lake...

  17. 33 CFR 80.1395 - Puget Sound and adjacent waters.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 33 Navigation and Navigable Waters 1 2012-07-01 2012-07-01 false Puget Sound and adjacent waters... INTERNATIONAL NAVIGATION RULES COLREGS DEMARCATION LINES Thirteenth District § 80.1395 Puget Sound and adjacent waters. The 72 COLREGS shall apply on all waters of Puget Sound and adjacent waters, including Lake...

  18. Seismicity in Azerbaijan and Adjacent Caspian Sea

    SciTech Connect

    Panahi, Behrouz M.

    2006-03-23

    So far no general view on the geodynamic evolution of the Black Sea to the Caspian Sea region is elaborated. This is associated with the geological and structural complexities of the region revealed by geophysical, geochemical, petrologic, structural, and other studies. A clash of opinions on geodynamic conditions of the Caucasus region, sometimes mutually exclusive, can be explained by a simplified interpretation of the seismic data. In this paper I analyze available data on earthquake occurrences in Azerbaijan and the adjacent Caspian Sea region. The results of the analysis of macroseismic and instrumental data, seismic regime, and earthquake reoccurrence indicate that a level of seismicity in the region is moderate, and seismic event are concentrated in the shallow part of the lithosphere. Seismicity is mostly intra-plate, and spatial distribution of earthquake epicenters does not correlate with the plate boundaries.

  19. Atomic supersymmetry

    NASA Technical Reports Server (NTRS)

    Kostelecky, V. Alan

    1993-01-01

    Atomic supersymmetry is a quantum-mechanical supersymmetry connecting the properties of different atoms and ions. A short description of some established results in the subject are provided and a few recent developments are discussed including the extension to parabolic coordinates and the calculation of Stark maps using supersymmetry-based models.

  20. A Comparison of Atomic Oxygen Erosion Yields of Carbon and Selected Polymers Exposed in Ground Based Facilities and in Low Earth Orbit

    NASA Technical Reports Server (NTRS)

    Rutledge, Sharon K.; Banks, Bruce A.; Cales, Michael

    1994-01-01

    A comparison of the relative erosion yields (volume of material removed per oxygen atom arriving) for FEP Teflon, polyethylene, and pyrolytic graphite with respect to Kapton HN was performed in an atomic oxygen directed beam system, in a plasma asher, and in space on the EOIM-III (Evaluation of Oxygen Interaction with Materials-III) flight experiment. This comparison was performed to determine the sensitivity of material reaction to atomic oxygen flux, atomic oxygen fluence, and vacuum ultraviolet radiation for enabling accurate estimates of durability in ground based facilities. The relative erosion yield of pyrolytic graphite was found not to be sensitive to these factors, that for FEP was sensitive slightly to fluence and possibly ions, and that for polyethylene was found to be partially VUV and flux sensitive but more sensitive to an unknown factor. Results indicate that the ability to use these facilities for material relative durability prediction is great as long as the sensitivity of particular materials to conditions such as VUV, and atomic oxygen flux and fluence are taken into account. When testing materials of a particular group such as teflon, it may be best to use a witness sample made of a similar material that has some available space data on it. This would enable one to predict an equivalent exposure in the ground based facility.

  1. Chiral graphene nanoribbon inside a carbon nanotube: ab initio study.

    PubMed

    Lebedeva, Irina V; Popov, Andrey M; Knizhnik, Andrey A; Khlobystov, Andrei N; Potapkin, Boris V

    2012-08-07

    The dispersion-corrected density functional theory (DFT-D) is applied for investigation of structure and electronic properties of a sulfur-terminated graphene nanoribbon (S-GNR) encapsulated in a carbon nanotube. Two mechanisms of accommodation of the GNR in the carbon nanotube, distortion of the nanotube cross-section into an elliptic shape accompanied by bending of the GNR and transformation of the GNR to a helical conformation, are analyzed. Three types of elastic distortions of the nanotube and encapsulated GNR are revealed depending on the ratio of the diameter of the nanotube cavity to the GNR width. Helical states of the GNR are shown to be stabilized by the van der Waals attraction of sulfur atoms at neighbouring edges of adjacent turns of the GNR. The results of calculations are correlated with the experimental observations for the S-GNR synthesized recently inside the carbon nanotube. The hybrid DFT calculations of band structures of zigzag GNRs terminated with different atoms demonstrate that as opposed to O- and H-GNRs, the S-GNR is metallic even when deformed inside carbon nanotubes. Possible applications of GNRs encapsulated in carbon nanotubes are discussed.

  2. Acting Atoms.

    ERIC Educational Resources Information Center

    Farin, Susan Archie

    1997-01-01

    Describes a fun game in which students act as electrons, protons, and neutrons. This activity is designed to help students develop a concrete understanding of the abstract concept of atomic structure. (DKM)

  3. Kinetic Atom.

    ERIC Educational Resources Information Center

    Wilson, David B.

    1981-01-01

    Surveys the research of scientists like Joule, Kelvin, Maxwell, Clausius, and Boltzmann as it comments on the basic conceptual issues involved in the development of a more precise kinetic theory and the idea of a kinetic atom. (Author/SK)

  4. Hydrocarbon provinces and productive trends in Libya and adjacent areas

    SciTech Connect

    Missallati, A.A. Ltd., Tripoli )

    1988-08-01

    According to the age of major reservoirs, hydrocarbon occurrences in Libya and adjacent areas can be grouped into six major systems which, according to their geographic locations, can be classified into two major hydrocarbon provinces: (1) Sirte-Pelagian basins province, with major reservoirs ranging from middle-late Mesozoic to early Tertiary, and (2) Murzog-Ghadames basins province, with major reservoirs ranging from early Paleozoic to early Mesozoic. In the Sirte-Pelagian basins province, hydrocarbons have been trapped in structural highs or in stratigraphic wedge-out against structural highs and in carbonate buildups. Here, hydrocarbon generation is characterized by the combined effect of abundant structural relief and reservoir development in the same hydrocarbon systems of the same age, providing an excellent example of hydrocarbon traps in sedimentary basins that have undergone extensive tensional fracturing in a shallow marine environment. In the Murzog-Ghadames basins province, hydrocarbons have been trapped mainly in structural highs controlled by paleostructural trends as basement arches which acted as focal points for oil migration and accumulation.

  5. On-line separation and preconcentration of lead(II) by solid-phase extraction using activated carbon loaded with xylenol orange and its determination by flame atomic absorption spectrometry.

    PubMed

    Ensafi, Ali A; Shiraz, A Zendegi

    2008-02-11

    Activated carbon loaded with xylenol orange in a mini-column was used for the highly selective separation and preconcentration of Pb(II) ions. An on-line system for enrichment and the determination of Pb(II) was carried out on flame atomic absorption spectrometry. The conditions of preconcentration and quantitative recovery of Pb(II) from diluted solution, such as pH of aqueous phase, amount of the sorbent, volume of the solutions and flow variables were studied as well as effect of potential interfering ions. Under the optimum conditions, Pb(II) in an aqueous sample was concentrated about 200-fold and the detection limit was 0.4 ng mL(-1) Pb(II). The adsorption capacity of the solid phase was 0.20mg of lead per one gram of the modified activated carbon. The modified activated carbon is stable for several treatments of sample solutions without the need for using any chemical reagent. The recovery of lead(II) from river water, waste water, tap water, and in the following reference materials: SRM 2711 Montana soil and GBW-07605 tea were obtained in the range of 97-104% by the proposed method.

  6. High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithiumion batteries

    SciTech Connect

    Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

    2014-10-01

    The stable cycling performance with a high discharge capacity of similar to 190 mAh g(-1) in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distributionfunction (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2(M)nSiO(4) nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (beta) Li2MnSiO4 crystalline phase (space group Pmn2(1)) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures. (C) 2014 Elsevier B.V. All rights reserved.

  7. Atomic research

    NASA Technical Reports Server (NTRS)

    Hadaway, James B.; Connatser, Robert; Cothren, Bobby; Johnson, R. B.

    1993-01-01

    Work performed by the University of Alabama in Huntsville's (UAH) Center for Applied Optics (CAO) entitled Atomic Research is documented. Atomic oxygen (AO) effects on materials have long been a critical concern in designing spacecraft to withstand exposure to the Low Earth Orbit (LEO) environment. The objective of this research effort was to provide technical expertise in the design of instrumentation and experimental techniques for analyzing materials exposed to atomic oxygen in accelerated testing at NASA/MSFC. Such testing was required to answer fundamental questions concerning Space Station Freedom (SSF) candidate materials and materials exposed to atomic oxygen aboard the Long-Duration Exposure Facility (LDEF). The primary UAH task was to provide technical design, review, and analysis to MSFC in the development of a state-of-the-art 5eV atomic oxygen beam facility required to simulate the RAM-induced low earth orbit (LEO) AO environment. This development was to be accomplished primarily at NASA/MSFC. In support of this task, contamination effects and ultraviolet (UV) simulation testing was also to be carried out using NASA/MSFC facilities. Any materials analysis of LDEF samples was to be accomplished at UAH.

  8. Cyclic Martensitic Transformations Influence on the Diffusion Of Carbon Atoms in Fe-18 wt.%Mn-2 wt.%Si alloy

    NASA Astrophysics Data System (ADS)

    Danilchenko, Vitaliy E.; Filatov, Alexander V.; Mazanko, Vladimir F.; Iakovlev, Viktor E.

    2017-03-01

    A significant carbon diffusion mobility acceleration as a result of cyclic γ↔ɛ martensitic transformations in iron-manganese alloy is determined by one- and two-dimensional structure defects of ɛ-martensite with face-centered close-packed lattice. Such defects (dislocations, low angle sub-boundaries of dislocations, chaotic stacking faults) were formed during cyclic γ↔ɛ martensitic transformations. Peak carbon diffusion coefficient increase was observed under thermocycling when maximum quantity of lattice defects increase was fixed.

  9. Atom Interferometry

    ScienceCinema

    Mark Kasevich

    2016-07-12

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton’s constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gryoscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be sued to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  10. Atom Interferometry

    SciTech Connect

    Kasevich, Mark

    2008-05-08

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton's constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gyroscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be used to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  11. Atom Interferometry

    SciTech Connect

    Mark Kasevich

    2008-05-07

    Atom de Broglie wave interferometry has emerged as a tool capable of addressing a diverse set of questions in gravitational and condensed matter physics, and as an enabling technology for advanced sensors in geodesy and navigation. This talk will review basic principles, then discuss recent applications and future directions. Scientific applications to be discussed include measurement of G (Newton’s constant), tests of the Equivalence Principle and post-Newtonian gravity, and study of the Kosterlitz-Thouless phase transition in layered superfluids. Technology applications include development of precision gryoscopes and gravity gradiometers. The talk will conclude with speculative remarks looking to the future: Can atom interference methods be sued to detect gravity waves? Can non-classical (entangled/squeezed state) atom sources lead to meaningful sensor performance improvements?

  12. Carbon fuel cells with carbon corrosion suppression

    DOEpatents

    Cooper, John F [Oakland, CA

    2012-04-10

    An electrochemical cell apparatus that can operate as either a fuel cell or a battery includes a cathode compartment, an anode compartment operatively connected to the cathode compartment, and a carbon fuel cell section connected to the anode compartment and the cathode compartment. An effusion plate is operatively positioned adjacent the anode compartment or the cathode compartment. The effusion plate allows passage of carbon dioxide. Carbon dioxide exhaust channels are operatively positioned in the electrochemical cell to direct the carbon dioxide from the electrochemical cell.

  13. Further Insight into the Lability of MeCN Ligands of Cytotoxic Cycloruthenated Compounds: Evidence for the Antisymbiotic Effect Trans to the Carbon Atom at the Ru Center.

    PubMed

    Barbosa, Ana Soraya Lima; Werlé, Christophe; Colunga, Claudia Olivia Oliva; Rodríguez, Cecilia Franco; Toscano, Ruben Alfredo; Le Lagadec, Ronan; Pfeffer, Michel

    2015-08-03

    The two MeCN ligands in [Ru(2-C6H4-2'-Py-κC,N)(Phen, trans-C)(MeCN)2]PF6 (1), both trans to a sp(2) hybridized N atom, cannot be substituted by any other ligand. In contrast, the isomerized derivative [Ru(2-C6H4-2'-Py-κC,N)(Phen, cis-C)(MeCN)2]PF6 (2), in which one MeCN ligand is now trans to the C atom of the phenyl ring orthometalated to Ru, leads to fast and quantitative substitution reactions with several monodentate ligands. With PPh3, 2 affords [Ru(2-C6H4-2'-Py-κC,N)(Phen, cis-C)(PPh3)(MeCN)]PF6 (3), in which PPh3 is trans to the C σ bound to Ru. Compound 3 is not kinetically stable, because, under thermodynamic control, it leads to 4, in which the PPh3 is trans to a N atom of the Phen ligand. Dimethylsulfoxide (DMSO) can also substitute a MeCN ligand in 2, leading to 5, in which DMSO is coordinated to Ru via its S atom trans to the N atom of the Phen ligand, the isomer under thermodynamic control being the only compound observed. We also found evidence for the fast to very fast substitution of MeCN in 2 by water or a chloride anion by studying the electronic spectra of 2 in the presence of water or NBu4Cl, respectively. An isomerization related to that observed between 3 and 4 is also found for the known monophosphine derivative [Ru(2-C6H4-2'-Py-κC,N)(PPh3, trans-C)(MeCN)3]PF6 (10), in which the PPh3 is located trans to the C of the cyclometalated 2-phenylpyridine, since, upon treatment by refluxing MeCN, it leads to its isomer 11, [Ru(2-C6H4-2'-Py-κC,N)(PPh3, cis-C)(MeCN)3]PF6. Further substitutions are also observed on 11, whereby N^N chelates (N^N = 2,2'-bipyridine and phenanthroline) substitute two MeCN ligands, affording [Ru(2-C6H4-2'-Py-κC,N)(PPh3, cis-C)(N^N)(MeCN)]PF6 (12a and 12b). Altogether, the behavior of the obtained complexes by ligand substitution reactions can be rationalized by an antisymbiotic effect on the Ru center, trans to the C atom of the cyclometalated unit, leading to compounds having the least nucleophilic ligand trans to C

  14. Nanoamorphous carbon-based photonic crystal infrared emitters

    DOEpatents

    Norwood, Robert A [Tucson, AZ; Skotheim, Terje [Tucson, AZ

    2011-12-13

    Provided is a tunable radiation emitting structure comprising: a nanoamorphous carbon structure having a plurality of relief features provided in a periodic spatial configuration, wherein the relief features are separated from each other by adjacent recessed features, and wherein the nanoamorphous carbon comprises a total of from 0 to 60 atomic percent of one or more dopants of the dopant group consisting of: transition metals, lanthanoids, electro-conductive carbides, silicides and nitrides. In one embodiment, a dopant is selected from the group consisting of: Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, La and other lanthanides, Hf, Ta, W, Rh, Os, Ir, Pt, Au, and Hg. In one embodiment, a dopant is selected from the group consisting of: electro-conductive carbides (like Mo.sub.2C), silicides (like MoSi.sub.2) and nitrides (like TiN).

  15. Learning Non-Adjacent Regularities at Age 0 ; 7

    ERIC Educational Resources Information Center

    Gervain, Judit; Werker, Janet F.

    2013-01-01

    One important mechanism suggested to underlie the acquisition of grammar is rule learning. Indeed, infants aged 0 ; 7 are able to learn rules based on simple identity relations (adjacent repetitions, ABB: "wo fe fe" and non-adjacent repetitions, ABA: "wo fe wo", respectively; Marcus et al., 1999). One unexplored issue is…

  16. View of north side from exterior stairs of adjacent building, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    View of north side from exterior stairs of adjacent building, bottom cut off by fringed buildings, view facing south-southwest - U.S. Naval Base, Pearl Harbor, Industrial X-Ray Building, Off Sixth Street, adjacent to and south of Facility No. 11, Pearl City, Honolulu County, HI

  17. A Study of the Pronunciation of Words Containing Adjacent Vowels.

    ERIC Educational Resources Information Center

    Greif, Ivo P.

    To determine the usefulness of the commonly taught phonics rule, "only pronounce the first vowel in words that contain adjacent vowels" (the VV rule, with the first "v" pronounced with the long vowel sound), two new studies applied it to words with adjacent vowels in several lists and dictionaries. The first study analyzed words containing…

  18. 47 CFR 90.221 - Adjacent channel power limits.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 5 2013-10-01 2013-10-01 false Adjacent channel power limits. 90.221 Section 90.221 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PRIVATE LAND MOBILE RADIO SERVICES General Technical Standards § 90.221 Adjacent channel...

  19. 47 CFR 90.221 - Adjacent channel power limits.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 5 2014-10-01 2014-10-01 false Adjacent channel power limits. 90.221 Section 90.221 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PRIVATE LAND MOBILE RADIO SERVICES General Technical Standards § 90.221 Adjacent channel...

  20. 30 CFR 57.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Unguarded conveyors with adjacent travelways... conveyors with adjacent travelways. Unguarded conveyors next to travelways shall be equipped with— (a) Emergency stop devices which are located so that a person falling on or against the conveyor can...

  1. 30 CFR 56.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Unguarded conveyors with adjacent travelways... MINES Machinery and Equipment Safety Devices and Maintenance Requirements § 56.14109 Unguarded conveyors with adjacent travelways. Unguarded conveyors next to the travelways shall be equipped with—...

  2. 30 CFR 56.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Unguarded conveyors with adjacent travelways... MINES Machinery and Equipment Safety Devices and Maintenance Requirements § 56.14109 Unguarded conveyors with adjacent travelways. Unguarded conveyors next to the travelways shall be equipped with—...

  3. 30 CFR 57.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Unguarded conveyors with adjacent travelways... conveyors with adjacent travelways. Unguarded conveyors next to travelways shall be equipped with— (a) Emergency stop devices which are located so that a person falling on or against the conveyor can...

  4. 30 CFR 56.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Unguarded conveyors with adjacent travelways... MINES Machinery and Equipment Safety Devices and Maintenance Requirements § 56.14109 Unguarded conveyors with adjacent travelways. Unguarded conveyors next to the travelways shall be equipped with—...

  5. 30 CFR 57.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Unguarded conveyors with adjacent travelways... conveyors with adjacent travelways. Unguarded conveyors next to travelways shall be equipped with— (a) Emergency stop devices which are located so that a person falling on or against the conveyor can...

  6. 30 CFR 56.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Unguarded conveyors with adjacent travelways... MINES Machinery and Equipment Safety Devices and Maintenance Requirements § 56.14109 Unguarded conveyors with adjacent travelways. Unguarded conveyors next to the travelways shall be equipped with—...

  7. 30 CFR 56.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Unguarded conveyors with adjacent travelways... MINES Machinery and Equipment Safety Devices and Maintenance Requirements § 56.14109 Unguarded conveyors with adjacent travelways. Unguarded conveyors next to the travelways shall be equipped with—...

  8. 30 CFR 57.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Unguarded conveyors with adjacent travelways... conveyors with adjacent travelways. Unguarded conveyors next to travelways shall be equipped with— (a) Emergency stop devices which are located so that a person falling on or against the conveyor can...

  9. 30 CFR 57.14109 - Unguarded conveyors with adjacent travelways.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Unguarded conveyors with adjacent travelways... conveyors with adjacent travelways. Unguarded conveyors next to travelways shall be equipped with— (a) Emergency stop devices which are located so that a person falling on or against the conveyor can...

  10. Chromium and iron determinations in food and herbal plant samples by atomic absorption spectrometry after solid phase extraction on single-walled carbon nanotubes (SWCNTs) disk.

    PubMed

    Soylak, Mustafa; Unsal, Yunus Emre

    2010-06-01

    A preconcentration-separation procedure has been established based on solid phase extraction of Fe(III) and Cr(III) on single-walled carbon nanotubes (SWCNTs) disk. The analyte ions were quantitatively recovered at pH 8.0 on single-walled carbon nanotubes disk that contains 30 mg of nanotube. The influences of matrix components were tolerable. The detection limits for iron and chromium were calculated as 2.12 and 4.08 microg/l, respectively. The presented method was validated by the analysis of lichen (IAEA-336), CRM025-050 Metals on soil and BCR-032 Moroccan Phosphate rock certified reference materials. The method was successfully applied to the preconcentration and separation of iron and chromium in some food and herbal plant samples from Turkey.

  11. Simultaneous determination of mercury and organic carbon in sediment and soils using a direct mercury analyzer based on thermal decomposition-atomic absorption spectrophotometry.

    PubMed

    Chen, Jingjing; Chakravarty, Pragya; Davidson, Gregg R; Wren, Daniel G; Locke, Martin A; Zhou, Ying; Brown, Garry; Cizdziel, James V

    2015-04-29

    The purpose of this work was to study the feasibility of using a direct mercury analyzer (DMA) to simultaneously determine mercury (Hg) and organic matter content in sediment and soils. Organic carbon was estimated by re-weighing the sample boats post analysis to obtain loss-on-ignition (LOI) data. The DMA-LOI results were statistically similar (p<0.05) to the conventional muffle furnace approach. A regression equation was developed to convert DMA-LOI data to total organic carbon (TOC), which varied between 0.2% and 13.0%. Thus, mercury analyzers based on combustion can provide accurate estimates of organic carbon content in non-calcareous sediment and soils; however, weight gain from moisture (post-analysis), measurement uncertainty, and sample representativeness should all be taken into account. Sediment cores from seasonal wetland and open water areas from six oxbow lakes in the Mississippi River alluvial flood plain were analyzed. Wetland sediments generally had higher levels of Hg than open water areas owing to a greater fraction of fine particles and higher levels of organic matter. Annual loading of Hg in open water areas was estimated at 4.3, 13.4, 19.2, 20.7, 129, and 135 ng cm(-2) yr(-1) for Beasley, Roundaway, Hampton, Washington, Wolf and Sky Lakes, respectively. Generally, the interval with the highest Hg flux was dated to the 1960s and 1970s.

  12. Characterization of polycyclic aromatic hydrocarbon emissions in the particulate and gas phase from smoldering mosquito coils containing various atomic hydrogen/carbon ratios.

    PubMed

    Yang, Tzu-Ting; Lin, Shaw-Tao; Lin, Tser-Sheng; Chung, Hua-Yi

    2015-02-15

    The polycyclic aromatic hydrocarbon emissions in particulate and gas phases generated from smoldering mosquito coils containing various atomic H/C ratios were examined. Five types of mosquito coils were burned in a test chamber with a total airflow rate of 8.0 L/min at a constant relative humidity and temperature. The concentrations of individual PAHs were determined using the GC/MS technique. Among the used mosquito coils, the atomic H/C ratio ranged from 1.23 to 1.57, yielding total mass, gaseous, and particulate PAH emission factors of 28.17-78.72 mg/g, 26,139.80-35,932.98 and 5735.22-13,431.51 ng/g, respectively. The various partitions of PAHs in the gaseous and particulate phases were in the ranges, 70.26-83.70% and 16.30-29.74% for the utilized mosquito coils. The carcinogenic potency of PAH emissions in the particulate phase (203.82-797.76 ng/g) was approximately 6.92-25.08 times higher than that of the gaseous phase (26.27-36.07 ng/g). Based on the analyses of PAH emissions, mosquito coils containing the lowest H/C ratio, a low oxygen level, and additional additives (i.e., CaCO3) are recommended for minimizing the production of total PAH emission factors and carcinogenic potency.

  13. Ionic liquid-assisted multiwalled carbon nanotube-dispersive micro-solid phase extraction for sensitive determination of inorganic As species in garlic samples by electrothermal atomic absorption spectrometry

    NASA Astrophysics Data System (ADS)

    Grijalba, Alexander Castro; Escudero, Leticia B.; Wuilloud, Rodolfo G.

    2015-08-01

    A highly sensitive dispersive micro-solid phase extraction (D-μ-SPE) method combining an ionic liquid (IL) and multi-walled carbon nanotubes (MWCNTs) for inorganic As species (As(III) and As(V)) species separation and determination in garlic samples by electrothermal atomic absorption spectrometry (ETAAS) was developed. Trihexyl(tetradecil)phosphonium chloride IL was used to form an ion pair with the arsenomolybdate complex obtained by reaction of As(V) with molybdate ion. Afterwards, 1.0 mg of MWCNTs was dispersed for As(V) extraction and the supernatant was separated by centrifugation. MWCNTs were re-dispersed with tetradecyltrimethylammonium bromide surfactant and ultrasound followed by direct injection into the graphite furnace of ETAAS for As determination. Pyrolysis and atomization conditions were carefully studied for complete decomposition of MWCNTs and IL matrices. Under optimum conditions, an extraction efficiency of 100% and a preconcentration factor of 70 were obtained with 5 mL of garlic extract. The detection limit was 7.1 ng L- 1 and the relative standard deviations (RSDs) for six replicate measurements at 5 μg L- 1 of As were 5.4% and 4.8% for As(III) and As(V), respectively. The proposed D-μ-SPE method allowed the efficient separation and determination of inorganic As species in a complex matrix such as garlic extract.

  14. Direct observation of a long-lived single-atom catalyst chiseling atomic structures in graphene.

    PubMed

    Wang, Wei Li; Santos, Elton J G; Jiang, Bin; Cubuk, Ekin Dogus; Ophus, Colin; Centeno, Alba; Pesquera, Amaia; Zurutuza, Amaia; Ciston, Jim; Westervelt, Robert; Kaxiras, Efthimios

    2014-02-12

    Fabricating stable functional devices at the atomic scale is an ultimate goal of nanotechnology. In biological processes, such high-precision operations are accomplished by enzymes. A counterpart molecular catalyst that binds to a solid-state substrate would be highly desirable. Here, we report the direct observation of single Si adatoms catalyzing the dissociation of carbon atoms from graphene in an aberration-corrected high-resolution transmission electron microscope (HRTEM). The single Si atom provides a catalytic wedge for energetic electrons to chisel off the graphene lattice, atom by atom, while the Si atom itself is not consumed. The products of the chiseling process are atomic-scale features including graphene pores and clean edges. Our experimental observations and first-principles calculations demonstrated the dynamics, stability, and selectivity of such a single-atom chisel, which opens up the possibility of fabricating certain stable molecular devices by precise modification of materials at the atomic scale.

  15. Atomic arias

    NASA Astrophysics Data System (ADS)

    Crease, Robert P.

    2009-01-01

    The American composer John Adams uses opera to dramatize controversial current events. His 1987 work Nixon in China was about the landmark meeting in 1972 between US President Richard Nixon and Chairman Mao Zedong of China; The Death of Klinghoffer (1991) was a musical re-enactment of an incident in 1985 when Palestinian terrorists kidnapped and murdered a wheelchair-bound Jewish tourist on a cruise ship. Adams's latest opera, Doctor Atomic, is also tied to a controversial event: the first atomic-bomb test in Alamogordo, New Mexico, on 16 June 1945. The opera premièred in San Francisco in 2005, had a highly publicized debut at the Metropolitan Opera in New York in 2008, and will have another debut on 25 February - with essentially the same cast - at the English National Opera in London.

  16. Atomic rivals

    SciTech Connect

    Goldschmidt, B.

    1990-01-01

    This book is a memoir of rivalries among the Allies over the bomb, by a participant and observer. Nuclear proliferation began in the uneasy wartime collaboration of the United States, England, Canada, and Free France to produce the atom bomb. Through the changes of history, a young French chemist had a role in almost every act of this international drama. This memoir is based on Goldschmidt's own recollections, interviews with other leading figures, and 3,000 pages of newly declassified documents in Allied archives. From his own start as Marie Curie's lab assistant, Goldschmidt's career was closely intertwined with Frances complicated rise to membership in the nuclear club. As a refugee from the Nazis, he became part of the wartime nuclear energy project in Canada and found himself the only French scientist to work (although briefly) on the American atom bomb project.

  17. Atomic physics

    SciTech Connect

    Livingston, A.E.; Kukla, K.; Cheng, S.

    1995-08-01

    In a collaboration with the Atomic Physics group at Argonne and the University of Toledo, the Atomic Physics group at the University of Notre Dame is measuring the fine structure transition energies in highly-charged lithium-like and helium-like ions using beam-foil spectroscopy. Precise measurements of 2s-2p transition energies in simple (few-electron) atomic systems provide stringent tests of several classes of current atomic- structure calculations. Analyses of measurements in helium-like Ar{sup 16+} have been completed, and the results submitted for publication. A current goal is to measure the 1s2s{sup 3}S{sub 1} - 1s2p{sup 3}P{sub 0} transition wavelength in helium-like Ni{sup 26+}. Measurements of the 1s2s{sup 2}S{sub 1/2} - 1s2p{sup 2}P{sub 1/2,3/2} transition wavelengths in lithium-like Kr{sup 33+} is planned. Wavelength and lifetime measurements in copper-like U{sup 63+} are also expected to be initiated. The group is also participating in measurements of forbidden transitions in helium-like ions. A measurement of the lifetime of the 1s2s{sup 3}S{sub 1} state in Kr{sup 34+} was published recently. In a collaboration including P. Mokler of GSI, Darmstadt, measurements have been made of the spectral distribution of the 2E1 decay continuum in helium-like Kr{sup 34+}. Initial results have been reported and further measurements are planned.

  18. Atomic Databases

    NASA Astrophysics Data System (ADS)

    Mendoza, Claudio

    2000-10-01

    Atomic and molecular data are required in a variety of fields ranging from the traditional astronomy, atmospherics and fusion research to fast growing technologies such as lasers, lighting, low-temperature plasmas, plasma assisted etching and radiotherapy. In this context, there are some research groups, both theoretical and experimental, scattered round the world that attend to most of this data demand, but the implementation of atomic databases has grown independently out of sheer necessity. In some cases the latter has been associated with the data production process or with data centers involved in data collection and evaluation; but sometimes it has been the result of individual initiatives that have been quite successful. In any case, the development and maintenance of atomic databases call for a number of skills and an entrepreneurial spirit that are not usually associated with most physics researchers. In the present report we present some of the highlights in this area in the past five years and discuss what we think are some of the main issues that have to be addressed.

  19. Reactivity of boron- and nitrogen-doped carbon nanotubes functionalized by (Pt, Eu) atoms toward O2 and CO: A density functional study

    NASA Astrophysics Data System (ADS)

    Abdel Aal, S.

    2016-01-01

    The adsorption behavior and electronic properties of CO and O2 molecules at the supported Pt and Eu atoms on (5,5) armchair SWCNT have been systematically investigated within density functional theory (DFT). Fundamental aspects such as adsorption energy, natural bond orbital (NBO), charge transfer, frontier orbitals and the projected density of states (PDOS) are elucidated to analyze the adsorption properties of CO and O2 molecules. The results reveal that B- and N-doping CNTs can enhance the binding strength and catalytic activity of Pt (Eu) anchored on the doped-CNT, where boron-doping is more effective. The electronic structures of supported metal are strongly influenced by the presence of gases. After adsorption of CO and O2, the changes in binding energy, charge transfer and conductance may lead to the different response in the metal-doped CNT-based sensors. It is expected that these results could provide helpful information for the design and fabrication of the CO and O2 sensing devices. The high catalytic activity of Pt supported at doped-CNT toward the interaction with CO and O2 may be attributed to the electronic resonance particularly among Pt-5d, CO-2π* and O2-2π* antibonding orbitals. In contrast to the supported Eu at doped-CNT, the Eu atom becomes more positively charged, which leads to weaken the CO adsorption and promote the O2 adsorption, consequently enhancing the activity for CO oxidation and alleviating the CO poisoning of the europium catalysts. A notable orbital hybridization and electrostatic interaction between these two species in adsorption process being an evidence of strong interaction. The electronic structure of O2 adsorbed on Eu-doped CNT resembles that of O2-, therefore the transferred charge weakens the O-O bonds and facilitates the dissociation process, which is the precondition for the oxygen reduction reaction (ORR).

  20. Is there a difference in van der Waals interactions between rare gas atoms adsorbed on metallic and semiconducting single-walled carbon nanotubes?

    PubMed

    Chen, De-Li; Mandeltort, Lynn; Saidi, Wissam A; Yates, John T; Cole, Milton W; Johnson, J Karl

    2013-03-29

    The differences in the polarizabilities of metallic (M) and semiconducting (S) single-walled carbon nanotubes (SWNTs) might give rise to differences in adsorption potentials. We show from experiments and van der Waals--corrected density functional theory that the binding energies of Xe adsorbed on M- and S-SWNTs are nearly identical. Temperature programed desorption experiments of Xe on purified M- and S-SWNTs give similar peak temperatures, indicating that desorption kinetics and binding energies are independent of the type of SWNT. Binding energies computed from vdW-corrected density functional theory are in good agreement with experiments.

  1. Is there a Difference in Van Der Waals Interactions between Rare Gas Atoms Adsorbed on Metallic and Semiconducting Single-Walled Carbon Nanotubes?

    SciTech Connect

    Chen, De-Li; Mandeltort, Lynn; Saidi, Wissam A.; Yates, John T.; Cole, Milton W.; Johnson, J. Karl

    2013-03-01

    Differences in polarizabilities of metallic (M) and semiconducting (S) single-walled carbon nanotubes (SWNTs) might give rise to differences in adsorption potentials. We show from experiments and van der Waals-corrected density functional theory (DFT) that binding energies of Xe adsorbed on M- and S-SWNTs are nearly identical. Temperature programmed desorption of Xe on purified M- and S-SWNTs give similar peak temperatures, indicating that desorption kinetics and binding energies are independent of the type of SWNT. Binding energies computed from vdW-corrected DFT are in good agreement with experiments.

  2. A new type of excited-state intramolecular proton transfer: proton transfer from phenol OH to a carbon atom of an aromatic ring observed for 2-phenylphenol.

    PubMed

    Lukeman, Matthew; Wan, Peter

    2002-08-14

    The photochemical deuterium incorporation at the 2'- and 4'-positions of 2-phenylphenol (4) and equivalent positions of related compounds has been studied in D(2)O (CH(3)OD)-CH(3)CN solutions with varying D(2)O (CH(3)OD) content. Predominant exchange was observed at the 2'-position with an efficiency that is independent of D(2)O (MeOD) content. Exchange at the 2'-position (but not at the 4'-position) was also observed when crystalline samples of 4-OD were irradiated. Data are presented consistent with a mechanism of exchange that involves excited-state intramolecular proton transfer (ESIPT) from the phenol to the 2'-carbon position of the benzene ring not containing the phenol, to generate the corresponding keto tautomer (an o-quinone methide). This is the first explicit example of a new class of ESIPT in which an acidic phenolic proton is transferred to an sp(2)-hybridized carbon of an aromatic ring. The complete lack of exchange observed for related substrates 6-9 and for planar 4-hydroxyfluorene (10) is consistent with a mechanism of ESIPT that requires an initial hydrogen bonding interaction between the phenol proton and the benzene pi-system. Similar exchange was observed for 2,2'-biphenol (5), suggesting that this new type of ESIPT is a general reaction for unconstrained 2'-aryl-substituted phenols and other related hydroxyarenes.

  3. PIXE analysis of elements in gastric cancer and adjacent mucosa

    NASA Astrophysics Data System (ADS)

    Liu, Qixin; Zhong, Ming; Zhang, Xiaofeng; Yan, Lingnuo; Xu, Yongling; Ye, Simao

    1990-04-01

    The elemental regional distributions in 20 resected human stomach tissues were obtained using PIXE analysis. The samples were pathologically divided into four types: normal, adjacent mucosa A, adjacent mucosa B and cancer. The targets for PIXE analysis were prepared by wet digestion with a pressure bomb system. P, K, Fe, Cu, Zn and Se were measured and statistically analysed. We found significantly higher concentrations of P, K, Cu, Zn and a higher ratio of Cu compared to Zn in cancer tissue as compared with normal tissue, but statistically no significant difference between adjacent mucosa and cancer tissue was found.

  4. Thermoelastic response of thin metal films and their adjacent materials

    SciTech Connect

    Kang, S.; Yoon, Y.; Kim, J.; Kim, W.

    2013-01-14

    A pulsed laser beam applied to a thin metal film is capable of launching an acoustic wave due to thermal expansion. Heat transfer from the thin metal film to adjacent materials can also induce thermal expansion; thus, the properties of these adjacent materials (as well as the thin metal film) should be considered for a complete description of the thermoelastic response. Here, we show that adjacent materials with a small specific heat and large thermal expansion coefficient can generate an enhanced acoustic wave and we demonstrate a three-fold increase in the peak pressure of the generated acoustic wave on substitution of parylene for polydimethylsiloxane.

  5. Study on the dynamics responses of a transmission system made from carbon nanotubes

    SciTech Connect

    Yin, Hang; Cai, Kun Wei, Ning; Qin, Qing-Hua; Shi, Jiao

    2015-06-21

    A rotational transmission system from coaxial carbon nanotubes (CNTs) is investigated using a computational molecular dynamics approach. The system consists of a motor from a single-walled carbon nanotube and a bearing from a double-walled carbon nanotube. The motor has a high fixed rotational frequency and the two ends of the outer tube in the bearing are fixed. The inner tube in the bearing works as a rotor. Because of the interlayer friction in the bearing, configurations of the joint between the adjacent ends of motor and rotor have significant effects on rotational transmission properties. Four factors are considered in simulation, i.e., the bonding types of atoms (sp{sup 1} and sp{sup 2}) on the ends of motor and rotor, the difference between motor and rotor radii, the rotational speed of motor, and the environmental temperature. It is found that the synchronous transmission happens if the sp{sup 1} atoms on the jointed ends of motor and rotor are bonded each other and become new sp{sup 2} atoms. Therefore, the lower difference between radii of motor and rotor, higher temperature of environment leads to synchronous rotational transmission easily. If the environmental temperature is too low (e.g., <150 K), the end of motor adjacent to rotor is easily under buckling and new sp{sup 2} atoms appear, too. With capped CNTs or higher radii difference between rotor and motor at an appropriate temperature, a stable asynchronous rotation of rotor can be generated, and the rotor's frequency varying linearly with motor's frequency between 230 and 270 GHz. A multi-signal transmission device combined with oscillating and rotational motion is proposed for motor and stator shares a same size in radius.

  6. Some features of soil organic matter in parks and adjacent residential areas of Moscow

    NASA Astrophysics Data System (ADS)

    Prokof'eva, T. V.; Rozanova, M. S.; Poputnikov, V. O.

    2013-03-01

    The humus-accumulative horizons of soils from two natural-historical parks of Moscow and the adjacent residential areas were studied. An increase in the concentration of organic matter was observed in the soils of the residential areas. A tendency toward the formation of fulvate humus typical for southern taiga soils persisted in the low-carbonate nongleyed humus-accumulative horizons. At the same time, the transformation rate, character, and content of organic matter in the urban soils were strongly affected by the contamination, calcareous invasion, and remediation of the soils and sediments.

  7. Aplisulfamines, new sulfoxide-containing metabolites from an aplidium tunicate: absolute stereochemistry at chiral sulfur and carbon atoms assigned through an original combination of spectroscopic and computational methods.

    PubMed

    Aiello, Anna; Fattorusso, Ernesto; Imperatore, Concetta; Luciano, Paolo; Menna, Marialuisa; Vitalone, Rocco

    2012-01-01

    Two new sulfoxide-containing metabolites, aplisulfamines A and B, have been isolated from an Aplidium sp. collected in the Bay of Naples. Their planar structure and geometry of a double bond were readily determined by using standard methods, mainly NMR spectroscopy. An original approach was used to assign the absolute configuration at the three contiguous chiral centers present in the structures of both aplisulfamines, two at carbon and one at sulfur. This involved Electronic Circular Dichroism (ECD) studies, J-based configuration analysis and Density Functional Theory (DFT) calculations and represents an interesting integration of modern techniques in stereoanalysis, which could contribute to the enhancement of theoretical protocols recently applied to solve stereochemical aspects in structure elucidation.

  8. Surface species formed by the adsorption and dissociation of water molecules on Ru(0001) surface containing a small coverage of carbon atoms studied by scanning tunneling microscopy

    SciTech Connect

    Dept of Materials Science and Engineering UCB; Dept of Applied Science and Technology, UCB; Institut de Ciencia de Materials de Barcelona, Barcelona, Spain; Instituto de Ciencia de Materiales de Madrid, Madrid, Spain; Department of Mechanical Engineering, Yale University; Salmeron, Miquel; Shimizu, Tomoko K.; Mugarza, Aitor; Cerda, Jorge I.; Heyde, Markus; Qi, Yabing; Schwarz, Udo D.; Ogletree, D. Frank; Salmeron, Miquel

    2008-04-26

    The adsorption and dissociation of water on a Ru(0001) surface containing a small amount ({le} 3 %) of carbon impurities was studied by scanning tunneling microscopy (STM). Various surface species are formed depending on the temperature. These include molecular H{sub 2}O, H{sub 2}O-C complexes, H, O, OH and CH. Clusters of either pure H{sub 2}O or mixed H{sub 2}O-OH species are also formed. Each of these species produces a characteristic contrast in the STM images and can be identified by experiment and by ab initio total energy calculations coupled with STM image simulations. Manipulation of individual species via excitation of vibrational modes with the tunneling electrons has been used as supporting evidence.

  9. A new type of two-dimensional carbon crystal prepared from 1,3,5-trihydroxybenzene

    PubMed Central

    Du, Qi-Shi; Tang, Pei-Duo; Huang, Hua-Lin; Du, Fang-Li; Huang, Kai; Xie, Neng-Zhong; Long, Si-Yu; Li, Yan-Ming; Qiu, Jie-Shan; Huang, Ri-Bo

    2017-01-01

    A new two-dimensional (2D) carbon crystal, different from graphene, has been prepared from 1,3,5-trihydroxybenzene, consisting of 4-carbon and 6-carbon rings in 1:1 ratio, named 4–6 carbophene by authors, in which all carbon atoms possess sp2 hybrid orbitals with some distortion, forming an extensive conjugated π-bonding planar structure. The angles between the three σ-bonds of the carbon sp2 orbitals are roughly 120°, 90°, and 150°. Each of the three non-adjacent sides of a 6C-ring is shared with a 4C-ring; and each of the two opposite sides of a 4C-ring is shared with a 6C-ring. Dodecagonal holes with a diameter of approximate 5.8 Å are regularly located throughout the 2D carbon crystal. Even though the bond energies in 4–6 carbophene are weaker than those in the graphene, the new planar crystal is quite stable in ambient conditions. The 4–6 carbophene can be synthetized from 1,3,5-trihydroxybenzene or other benzene derivatives through dehydration and polymerization reactions, and may possess several possible patterns that form a family of 2D carbon crystals. A possible side reaction involving 1,3,5-trihydroxybenzene is also discussed, which may produce a carbon-oxygen two dimensional crystal. PMID:28094298

  10. A new type of two-dimensional carbon crystal prepared from 1,3,5-trihydroxybenzene

    NASA Astrophysics Data System (ADS)

    Du, Qi-Shi; Tang, Pei-Duo; Huang, Hua-Lin; Du, Fang-Li; Huang, Kai; Xie, Neng-Zhong; Long, Si-Yu; Li, Yan-Ming; Qiu, Jie-Shan; Huang, Ri-Bo

    2017-01-01

    A new two-dimensional (2D) carbon crystal, different from graphene, has been prepared from 1,3,5-trihydroxybenzene, consisting of 4-carbon and 6-carbon rings in 1:1 ratio, named 4–6 carbophene by authors, in which all carbon atoms possess sp2 hybrid orbitals with some distortion, forming an extensive conjugated π-bonding planar structure. The angles between the three σ-bonds of the carbon sp2 orbitals are roughly 120°, 90°, and 150°. Each of the three non-adjacent sides of a 6C-ring is shared with a 4C-ring; and each of the two opposite sides of a 4C-ring is shared with a 6C-ring. Dodecagonal holes with a diameter of approximate 5.8 Å are regularly located throughout the 2D carbon crystal. Even though the bond energies in 4–6 carbophene are weaker than those in the graphene, the new planar crystal is quite stable in ambient conditions. The 4–6 carbophene can be synthetized from 1,3,5-trihydroxybenzene or other benzene derivatives through dehydration and polymerization reactions, and may possess several possible patterns that form a family of 2D carbon crystals. A possible side reaction involving 1,3,5-trihydroxybenzene is also discussed, which may produce a carbon-oxygen two dimensional crystal.

  11. Overall view of tower and adjacent aircraft shelters on flight ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Overall view of tower and adjacent aircraft shelters on flight line. View to east. - Plattsburgh Air Force Base, Security Guard Tower, Florida Street at Aircraft Shelters Area, Plattsburgh, Clinton County, NY

  12. Interior building details of Building A, dungeon cell adjacent to ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Interior building details of Building A, dungeon cell adjacent to northwest cell: granite and brick threshold, poured concrete floors, plastered finished walls, vaulted veiling; northwesterly view - San Quentin State Prison, Building 22, Point San Quentin, San Quentin, Marin County, CA

  13. 10. View north from the adjacent B & O railroad ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    10. View north from the adjacent B & O railroad bridge of portion of the Main truss span over the reservoir of the Augustine Paper Mills, National Register Site. - Augustine Bridge, Brandywine River,Augustine Cutoff, Wilmington, New Castle County, DE

  14. Lock 4 View east of lock wall and adjacent ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Lock 4 - View east of lock wall and adjacent roadway built atop tow path. The gate pocket can be seen at center. - Savannah & Ogeechee Barge Canal, Between Ogeechee & Savannah Rivers, Savannah, Chatham County, GA

  15. 1. VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD HOMES, LOOKING SOUTH. GARAGE TO EXTREME LEFT, BUILDING 1 TO EXTREME RIGHT. - Techwood Homes (Public Housing), Bounded by North Avenue, Parker Street, William Street & Lovejoy Street, Atlanta, Fulton County, GA

  16. VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD HOMES, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD HOMES, LOOKING SOUTH. GARAGE TO EXTREME LEFT, BUILDING 1 TO EXTREME RIGHT. - Techwood Homes, Building No. 16, 488-514 Techwood Drive, Atlanta, Fulton County, GA

  17. View from water showing south facade and adjacent boat slips ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    View from water showing south facade and adjacent boat slips (Facility Nos. S375 & S376) - U.S. Naval Base, Pearl Harbor, Boat House, Hornet Avenue at Independence Street, Pearl City, Honolulu County, HI

  18. Cement Leakage into Adjacent Vertebral Body Following Percutaneous Vertebroplasty.

    PubMed

    Park, Jae Hoo; Kim, Hyeun Sung; Kim, Seok Won

    2016-06-01

    Percutaneous vertebroplasty (PV) is a minimally invasive procedure for osteoporotic vertebral compression fractures that fail to respond to conventional conservative treatment. It significantly improves intolerable back pain within hours, and has a low complication rate. Although rare, PV is not free of complications, most of which are directly related to cement leakage. Because of its association with new adjacent fracture, the importance of cement leakage into the adjacent disc space is paramount. Here, we report an interesting case of cement leakage into the adjacent upper vertebral body as well as disc space following PV. To the best of our knowledge, there has been no report of cement leakage into the adjacent vertebral body following PV. This rare case is presented along with a review of the literature.

  19. 15. View north from the adjacent B & O railroad ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    15. View north from the adjacent B & O railroad bridge of Pier No. 5 and portion of the deck and super-structure. - Augustine Bridge, Brandywine River,Augustine Cutoff, Wilmington, New Castle County, DE

  20. 7. View north from the adjacent B & O railroad ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    7. View north from the adjacent B & O railroad bridge of Pier No. 1 and portions of the deck and super-structure. - Augustine Bridge, Brandywine River,Augustine Cutoff, Wilmington, New Castle County, DE

  1. 8. View north from the adjacent B & O railroad ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    8. View north from the adjacent B & O railroad bridge of Pier No. 2 and portions of the deck and super-structure. - Augustine Bridge, Brandywine River,Augustine Cutoff, Wilmington, New Castle County, DE

  2. VIEW OF NORTHERN AND EASTERN SIDES FROM PARKING LOT ADJACENT ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW OF NORTHERN AND EASTERN SIDES FROM PARKING LOT ADJACENT TO BUILDING 199 (POLICE STATION) - U.S. Naval Base, Pearl Harbor, Post Office, Avenue A near Eleventh Avenue, Pearl City, Honolulu County, HI

  3. Basement, room 23, looking southwest into two adjacent offices with ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Basement, room 23, looking southwest into two adjacent offices with soundproof walls and pedestal flooring - March Air Force Base, Strategic Air Command, Combat Operations Center, 5220 Riverside Drive, Moreno Valley, Riverside County, CA

  4. 3. View of north side of house facing from adjacent ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    3. View of north side of house facing from adjacent vacant property. Original wood lap siding and trim is covered by aluminum siding. Recessed side porch is in middle. - 645 South Eighteenth Street (House), Louisville, Jefferson County, KY

  5. View of viaduct, looking SE from roof of adjacent parking ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    View of viaduct, looking SE from roof of adjacent parking garage. - Mulberry Street Viaduct, Spanning Paxton Creek & Cameron Street (State Route 230) at Mulberry Street (State Route 3012), Harrisburg, Dauphin County, PA

  6. 1. Ninth Street (west) facade. Adjacent on the north is ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. Ninth Street (west) facade. Adjacent on the north is the 9th Street facade of 816 E Street. Both buildings were originally one property. - Riley Building, Rendezvous Adult Magazines & Films, 437 Ninth Street, Northwest, Washington, District of Columbia, DC

  7. 6. Detail, vertical guides adjacent to east portal of Tunnel ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    6. Detail, vertical guides adjacent to east portal of Tunnel 28, view to southwest, 135mm lens with electronic flash fill. - Central Pacific Transcontinental Railroad, Tunnel No. 28, Milepost 134.75, Applegate, Placer County, CA

  8. VIEW OF LAMP FIXTURE (EXTERIOR) ADJACENT TO ENTRANCE AT SOUTHWEST ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW OF LAMP FIXTURE (EXTERIOR) ADJACENT TO ENTRANCE AT SOUTHWEST CORNER OF BUILDING 23, FACING NORTH - Roosevelt Base, Auditorium-Gymnasium, West Virginia Street between Richardson & Reeves Avenues, Long Beach, Los Angeles County, CA

  9. 73. PASSAGE ADJACENT TO ROOM 232, EAST WING, SECOND FLOOR, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    73. PASSAGE ADJACENT TO ROOM 232, EAST WING, SECOND FLOOR, LOOKING WEST BY NORTHWEST, SHOWING EASTERNMOST ARCH OF FORMER GREAT HALL NORTH ARCADE - Smithsonian Institution Building, 1000 Jefferson Drive, between Ninth & Twelfth Streets, Southwest, Washington, District of Columbia, DC

  10. Detail exterior view looking north showing piping system adjacent to ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Detail exterior view looking north showing piping system adjacent to engine house. Gas cooling system is on far right. - Burnsville Natural Gas Pumping Station, Saratoga Avenue between Little Kanawha River & C&O Railroad line, Burnsville, Braxton County, WV

  11. 52. EASTSIDE PLANT: GENERAL VIEW OF GOVERNOR ADJACENT TO GENERATOR ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    52. EASTSIDE PLANT: GENERAL VIEW OF GOVERNOR ADJACENT TO GENERATOR - American Falls Water, Power & Light Company, Island Power Plant, Snake River, below American Falls Dam, American Falls, Power County, ID

  12. OBLIQUE OF SOUTHWEST END AND SOUTHEAST SIDE, WITH ADJACENT FACILITY ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    OBLIQUE OF SOUTHWEST END AND SOUTHEAST SIDE, WITH ADJACENT FACILITY 391 IN THE FOREGROUND. - U.S. Naval Base, Pearl Harbor, Joint Intelligence Center, Makalapa Drive in Makalapa Administration Area, Pearl City, Honolulu County, HI

  13. Brick incinerator structure located adjacent to "motor courts." This example ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Brick incinerator structure located adjacent to "motor courts." This example is located between Buildings 26 and 27. Facing northeast - Harbor Hills Housing Project, 26607 Western Avenue, Lomita, Los Angeles County, CA

  14. 7. August, 1970 9 ORANGE STREET, ADJACENT TO UNITARIAN CHURCH ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    7. August, 1970 9 ORANGE STREET, ADJACENT TO UNITARIAN CHURCH (NOT IN STUDY AREA) - Orange & Union Streets Neighborhood Study, 8-31 Orange Street, 9-21 Union Street & Stone Alley, Nantucket, Nantucket County, MA

  15. VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD HOME, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD HOME, LOOKING WEST. GEORGIA TECH DORMITORY BUILDING, 581-587 TECHWOOD DRIVE, IN FOREGROUND. - Techwood Homes, Building No. 16, 488-514 Techwood Drive, Atlanta, Fulton County, GA

  16. 72. View of reservoir adjacent to south wall of blowing ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    72. View of reservoir adjacent to south wall of blowing engine house where water from furnaces was allowed to cool. - Sloss-Sheffield Steel & Iron, First Avenue North Viaduct at Thirty-second Street, Birmingham, Jefferson County, AL

  17. Gold atomic clusters extracting the valence electrons to shield the carbon monoxide passivation on near-monolayer core-shell nanocatalysts in methanol oxidation reactions.

    PubMed

    Chen, Tsan-Yao; Li, Hong Dao; Lee, Guo-Wei; Huang, Po-Chun; Yang, Po-Wei; Liu, Yu-Ting; Liao, Yen-Fa; Jeng, Horng-Tay; Lin, Deng-Sung; Lin, Tsang-Lang

    2015-06-21

    Atomic-scale gold clusters were intercalated at the inter-facet corner sites of Pt-shell Ru-core nanocatalysts with near-monolayer shell thickness. We demonstrated that these unique clusters could serve as a drain of valence electrons in the kink region of the core-shell heterojunction. As jointly revealed by density functional theory calculations and valence band spectra, these Au clusters extract core-level electrons to the valence band. They prevent corrosion due to protonation and enhance the tolerance of CO by increasing the electronegativity at the outermost surface of the NCs during the methanol oxidation reaction (MOR). In these circumstances, the retained current density of Pt-shell Ru-core NCs is doubled in a long-term (2 hours) MOR at a fixed voltage (0.5 V vs. SCE) by intercalating these sub-nanometer gold clusters. Such novel structural confinement provides a possible strategy for developing direct-methanol fuel cell (DMFC) modules with high power and stability.

  18. Atom Skimmers and Atom Lasers Utilizing Them

    NASA Technical Reports Server (NTRS)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  19. Bacterial community composition in Brazilian Anthrosols and adjacent soils characterized using culturing and molecular identification.

    PubMed

    O'Neill, B; Grossman, J; Tsai, M T; Gomes, J E; Lehmann, J; Peterson, J; Neves, E; Thies, J E

    2009-07-01

    Microbial community composition was examined in two soil types, Anthrosols and adjacent soils, sampled from three locations in the Brazilian Amazon. The Anthrosols, also known as Amazonian dark earths, are highly fertile soils that are a legacy of pre-Columbian settlement. Both Anthrosols and adjacent soils are derived from the same parent material and subject to the same environmental conditions, including rainfall and temperature; however, the Anthrosols contain high levels of charcoal-like black carbon from which they derive their dark color. The Anthrosols typically have higher cation exchange capacity, higher pH, and higher phosphorus and calcium contents. We used culture media prepared from soil extracts to isolate bacteria unique to the two soil types and then sequenced their 16S rRNA genes to determine their phylogenetic placement. Higher numbers of culturable bacteria, by over two orders of magnitude at the deepest sampling depths, were counted in the Anthrosols. Sequences of bacteria isolated on soil extract media yielded five possible new bacterial families. Also, a higher number of families in the bacteria were represented by isolates from the deeper soil depths in the Anthrosols. Higher bacterial populations and a greater diversity of isolates were found in all of the Anthrosols, to a depth of up to 1 m, compared to adjacent soils located within 50-500 m of their associated Anthrosols. Compared to standard culture media, soil extract media revealed diverse soil microbial populations adapted to the unique biochemistry and physiological ecology of these Anthrosols.

  20. High Atom Number in Microsized Atom Traps

    DTIC Science & Technology

    2015-12-14

    cooling of some atoms in atomic beam. We have reconfigured the apparatus for applying bichromatic forces transverse to the atomic beam, as it will be...apparatus for applying bichromatic forces transverse to the atomic beam, as it will be easier to extend this to two dimensions. Research to develop

  1. Clarifying atomic weights: A 2016 four-figure table of standard and conventional atomic weights

    USGS Publications Warehouse

    Coplen, Tyler B.; Meyers, Fabienne; Holden, Norman E.

    2017-01-01

    To indicate that atomic weights of many elements are not constants of nature, in 2009 and 2011 the Commission on Isotopic Abundances and Atomic Weights (CIAAW) of the International Union of Pure and Applied Chemistry (IUPAC) replaced single-value standard atomic weight values with atomic weight intervals for 12 elements (hydrogen, lithium, boron, carbon, nitrogen, oxygen, magnesium, silicon, sulfur, chlorine, bromine, and thallium); for example, the standard atomic weight of nitrogen became the interval [14.00643, 14.00728]. CIAAW recognized that some users of atomic weight data only need representative values for these 12 elements, such as for trade and commerce. For this purpose, CIAAW provided conventional atomic weight values, such as 14.007 for nitrogen, and these values can serve in education when a single representative value is needed, such as for molecular weight calculations. Because atomic weight values abridged to four figures are preferred by many educational users and are no longer provided by CIAAW as of 2015, we provide a table containing both standard atomic weight values and conventional atomic weight values abridged to four figures for the chemical elements. A retrospective review of changes in four-digit atomic weights since 1961 indicates that changes in these values are due to more accurate measurements over time or to the recognition of the impact of natural isotopic fractionation in normal terrestrial materials upon atomic weight values of many elements. Use of the unit “u” (unified atomic mass unit on the carbon mass scale) with atomic weight is incorrect because the quantity atomic weight is dimensionless, and the unit “amu” (atomic mass unit on the oxygen scale) is an obsolete term: Both should be avoided.

  2. Atomic magnetometer

    DOEpatents

    Schwindt, Peter [Albuquerque, NM; Johnson, Cort N [Albuquerque, NM

    2012-07-03

    An atomic magnetometer is disclosed which uses a pump light beam at a D1 or D2 transition of an alkali metal vapor to magnetically polarize the vapor in a heated cell, and a probe light beam at a different D2 or D1 transition to sense the magnetic field via a polarization rotation of the probe light beam. The pump and probe light beams are both directed along substantially the same optical path through an optical waveplate and through the heated cell to an optical filter which blocks the pump light beam while transmitting the probe light beam to one or more photodetectors which generate electrical signals to sense the magnetic field. The optical waveplate functions as a quarter waveplate to circularly polarize the pump light beam, and as a half waveplate to maintain the probe light beam linearly polarized.

  3. Quantitative evaluation of orbital hybridization in carbon nanotubes under radial deformation using π-orbital axis vector

    SciTech Connect

    Ohnishi, Masato; Suzuki, Ken; Miura, Hideo

    2015-04-15

    When a radial strain is applied to a carbon nanotube (CNT), the increase in local curvature induces orbital hybridization. The effect of the curvature-induced orbital hybridization on the electronic properties of CNTs, however, has not been evaluated quantitatively. In this study, the strength of orbital hybridization in CNTs under homogeneous radial strain was evaluated quantitatively. Our analyses revealed the detailed procedure of the change in electronic structure of CNTs. In addition, the dihedral angle, the angle between π-orbital axis vectors of adjacent atoms, was found to effectively predict the strength of local orbital hybridization in deformed CNTs.

  4. Gene promoter methylation in colorectal cancer and healthy adjacent mucosa specimens

    PubMed Central

    Coppedè, Fabio; Migheli, Francesca; Lopomo, Angela; Failli, Alessandra; Legitimo, Annalisa; Consolini, Rita; Fontanini, Gabriella; Sensi, Elisa; Servadio, Adele; Seccia, Massimo; Zocco, Giuseppe; Chiarugi, Massimo; Spisni, Roberto; Migliore, Lucia

    2014-01-01

    We evaluated the promoter methylation levels of the APC, MGMT, hMLH1, RASSF1A and CDKN2A genes in 107 colorectal cancer (CRC) samples and 80 healthy adjacent tissues. We searched for correlation with both physical and pathological features, polymorphisms of folate metabolism pathway genes (MTHFR, MTRR, MTR, RFC1, TYMS, and DNMT3B), and data on circulating folate, vitamin B12 and homocysteine, which were available in a subgroup of the CRC patients. An increased number of methylated samples were found in CRC respect to adjacent healthy tissues, with the exception of APC, which was also frequently methylated in healthy colonic mucosa. Statistically significant associations were found between RASSF1A promoter methylation and tumor stage, and between hMLH1 promoter methylation and tumor location. Increasing age positively correlated with both hMLH1 and MGMT methylation levels in CRC tissues, and with APC methylation levels in the adjacent healthy mucosa. Concerning gender, females showed higher hMLH1 promoter methylation levels with respect to males. In CRC samples, the MTR 2756AG genotype correlated with higher methylation levels of RASSF1A, and the TYMS 1494 6bp ins/del polymorphism correlated with the methylation levels of both APC and hMLH1. In adjacent healthy tissues, MTR 2756AG and TYMS 1494 6bp del/del genotypes correlated with APC and MGMT promoter methylation, respectively. Low folate levels were associated with hMLH1 hypermethylation. Present results support the hypothesis that DNA methylation in CRC depends from both physiological and environmental factors, with one-carbon metabolism largely involved in this process. PMID:24500500

  5. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: Energetics and electronic structure of a single copper atomic chain wrapped in a carbon nanotube: a first-principles study

    NASA Astrophysics Data System (ADS)

    Zhang, Jian-Min; Du, Xiu-Juan; Wang, Su-Fang; Xu, Ke-Wei

    2009-12-01

    In the generalized gradient approximation, the energy and electronic structure are investigated for a single copper atomic chain wrapped in (4, 4), (5, 5) and (6, 6) armchair carbon nanotubes by using the first-principles projector-augmented wave potential within the framework of density functional theory. The results show that the (4, 4) and (5, 5) tubes are too narrow to wrap a Cu chain, but the (6, 6) tube is nearly ideal to wrap a Cu chain on its centre axis. Wider tubes are anticipated to wrap more than one Cu chain spontaneously with forces amounting to a fraction of a nanonewton. Although the tube-chain interaction decreases with the increase of the tube diameter of (4, 4), (5, 5) and (6, 6) successively, the charge density of the Cu@(6, 6) combined system still does not show complete superposition of that of the pristine (6, 6) tube and Cu chain. Successively reducing the restrictions of (4, 4), (5, 5) and (6, 6) tubes on the Cu chain leads to a reduction in shift of the highest peak of the Cu chain towards lower energies, that is from -0.5177 eV of the isolated Cu chain to -1.36785 eV, -0.668 eV and -0.588 eV for the Cu@(4, 4), Cu@(5, 5) and Cu@(6, 6) systems, respectively. In reverse, the strong metallic character of the Cu chain also enhances the metallic character of the combined systems so that the broader pseudogaps of the pristine carbon nanotubes around the Fermi level change into the narrow pseudogaps of the combined systems.

  6. Biomechanical effects of pedicle screw fixation on adjacent segments.

    PubMed

    Kyaw, Thein Aung; Wang, Zhuo; Sakakibara, Toshihiko; Yoshikawa, Takamasa; Inaba, Tadashi; Kasai, Yuichi

    2014-07-01

    Various biomechanical investigations have attempted to clarify the aetiology of adjacent segment disease (ASD). However, no biomechanical study has examined in detail the deformation behaviour of the adjacent segments when both pure torque and an angular displacement load are applied to the vertebrae along multiple segments. The purpose of this study is to investigate the biomechanical effects of pedicle screw fixation on adjacent segments. Ten cadaveric lumbar spines (L2-L5) of boars were used. Control and fusion models were prepared by disc damage and pedicle screw fixation of each specimen, and then, bending and rotation tests were performed using a six-axis material tester. In the biomechanical tests regulated by an angular displacement load, the range of motion (ROM) of the cranial and caudal adjacent segments in antero-posterior flexion and lateral bending was increased by about 20 % (p < 0.05), and the maximal torque in the fusion model was about threefold (p < 0.05) that in the control model. And in axial rotation, the ROM of cranial and caudal adjacent segments was increased by about 100 % (p < 0.001), and the maximal torque was about sixfold (p < 0.01) that in the control model. The ROM of adjacent segments was significantly increased after pedicle screw fixation as assessed by biomechanical tests regulated by an angular displacement load, but not in those regulated by torque. We present the results of biomechanical tests regulated by torque and angular displacement and show that the maximum torque of the fusion model was larger than that of the control model in the biomechanical test regulated by an angular displacement load, suggesting that mechanical stress on the segments adjacent to the fused segment is large. We think that ASD arises after spinal fusion surgery as a mechanism to compensate for the ROM lost due to excessive fusion by pedicle screw fixation, so that a large torque may be applied to adjacent segments within a physiologically

  7. Air-stable conversion of separated carbon nanotube thin-film transistors from p-type to n-type using atomic layer deposition of high-κ oxide and its application in CMOS logic circuits.

    PubMed

    Zhang, Jialu; Wang, Chuan; Fu, Yue; Che, Yuchi; Zhou, Chongwu

    2011-04-26

    Due to extraordinary electrical properties, preseparated, high purity semiconducting carbon nanotubes hold great potential for thin-film transistors (TFTs) and integrated circuit applications. One of the main challenges it still faces is the fabrication of air-stable n-type nanotube TFTs with industry-compatible techniques. Here in this paper, we report a novel and highly reliable method of converting the as-made p-type TFTs using preseparated semiconducting nanotubes into air-stable n-type transistors by adding a high-κ oxide passivation layer using atomic layer deposition (ALD). The n-type devices exhibit symmetric electrical performance compared with the p-type devices in terms of on-current, on/off ratio, and device mobility. Various factors affecting the conversion process, including ALD temperature, metal contact material, and channel length, have also been systematically studied by a series of designed experiments. A complementary metal-oxide-semiconductor (CMOS) inverter with rail-to-rail output, symmetric input/output behavior, and large noise margin has been further demonstrated. The excellent performance gives us the feasibility of cascading multiple stages of logic blocks and larger scale integration. Our approach can serve as the critical foundation for future nanotube-based thin-film macroelectronics.

  8. Non-uniform binding of single-stranded DNA binding proteins to hybrids of single-stranded DNA and single-walled carbon nanotubes observed by atomic force microscopy in air and in liquid

    NASA Astrophysics Data System (ADS)

    Umemura, Kazuo; Ishizaka, Kei; Nii, Daisuke; Izumi, Katsuki

    2016-12-01

    Using atomic force spectroscopy (AFM), we observed hybrids of single-stranded DNA (ssDNA) and single-walled carbon nanotubes (SWNTs) with or without protein molecules in air and in an aqueous solution. This is the first report of ssDNA-SWNT hybrids with proteins in solution analyzed by AFM. In the absence of protein, the height of the ssDNA-SWNT hybrids was 1.1 ± 0.3 nm and 2.4 ± 0.6 nm in air and liquid, respectively, suggesting that the ssDNA molecules adopted a flexible structure on the SWNT surface. In the presence of single-stranded DNA binding (SSB) proteins, the heights of the hybrids in air and liquid increased to 6.4 ± 3.1 nm and 10.0 ± 4.5 nm, respectively. The AFM images clearly showed binding of the SSB proteins to the ssDNA-SWNT hybrids. The morphology of the SSB-ssDNA-SWNT hybrids was non-uniform, particularly in aqueous solution. The variance of hybrid height was quantitatively estimated by cross-section analysis along the long-axis of each hybrid. The SSB-ssDNA-SWNT hybrids showed much larger variance than the ssDNA-SWNT hybrids.

  9. Modified Activated Carbon Prepared from Acorn Shells as a New Solid-Phase Extraction Sorbent for the Preconcentration and Determination of Trace Amounts of Nickel in Food Samples Prior to Flame Atomic Absorption Spectrometry.

    PubMed

    Ebrahimi, Bahram

    2017-03-01

    A new solid-phase extraction (SPE) sorbent was introduced based on acidic-modified (AM) activated carbon (AC) prepared from acorn shells of native oak trees in Kurdistan. Hydrochloric acid (15%, w/w) and nitric acid (32.5%, w/w) were used to condition and modify AC. The IR spectra of AC and AM-AC showed that AM lead to the formation of increasing numbers of acidic functional groups on AM-AC. AM-AC was used in the SPE method for the extraction and preconcentration of Ni+2 prior to flame atomic absorption spectrometric determination at ng/mL levels in model and real food samples. Effective parameters of the SPE procedure, such as the pH of the solutions, sorbent dosage, extraction time, sample volume, type of eluent, and matrix ions, were considered and optimized. An enrichment factor of 140 was obtained. The calibration curve was linear with an R2 of 0.997 in the concentration range of 1-220 ng/mL. The RSD was 5.67% (for n = 7), the LOD was 0.352 ng/mL, and relative recoveries in vegetable samples ranged from 96.7 to 103.7%.

  10. Merging sustainability with organocatalysis in the formation of organic carbonates by using CO(2) as a feedstock.

    PubMed

    Whiteoak, Christopher J; Nova, Ainara; Maseras, Feliu; Kleij, Arjan W

    2012-10-01

    The use of phenolic compounds as organocatalysts is discussed in the context of the atom-efficient cycloaddition of carbon dioxide to epoxides, forming useful cyclic organic carbonate products. The presence and cooperative nature of adjacent phenolic groups in the catalyst structure results in significantly enhanced catalytic efficiencies, allowing these CO(2) fixation reactions to operate efficiently under virtually ambient conditions. The cooperative effect has also been studied by computational methods. Furthermore, when the cycloaddition reactions are carried out on a larger scale and under solvent-free conditions, further enhancements in activity are observed, combined with the advantageous requirement of reduced loadings of the binary organocatalyst system. The reported system is among one of the mildest and most effective metal-free catalysts for this conversion and contributes to a much more sustainable development of organic carbonate production; this feature has not been the main focus of previous contributions in this area.

  11. Detection of J-coupling using atomic magnetometer

    SciTech Connect

    Ledbetter, Micah P.; Crawford, Charles W.; Wemmer, David E.; Pines, Alexander; Knappe, Svenja; Kitching, John; Budker, Dmitry

    2015-09-22

    An embodiment of a method of detecting a J-coupling includes providing a polarized analyte adjacent to a vapor cell of an atomic magnetometer; and measuring one or more J-coupling parameters using the atomic magnetometer. According to an embodiment, measuring the one or more J-coupling parameters includes detecting a magnetic field created by the polarized analyte as the magnetic field evolves under a J-coupling interaction.

  12. Laplacian versus adjacency matrix in quantum walk search

    NASA Astrophysics Data System (ADS)

    Wong, Thomas G.; Tarrataca, Luís; Nahimov, Nikolay

    2016-10-01

    A quantum particle evolving by Schrödinger's equation contains, from the kinetic energy of the particle, a term in its Hamiltonian proportional to Laplace's operator. In discrete space, this is replaced by the discrete or graph Laplacian, which gives rise to a continuous-time quantum walk. Besides this natural definition, some quantum walk algorithms instead use the adjacency matrix to effect the walk. While this is equivalent to the Laplacian for regular graphs, it is different for non-regular graphs and is thus an inequivalent quantum walk. We algorithmically explore this distinction by analyzing search on the complete bipartite graph with multiple marked vertices, using both the Laplacian and adjacency matrix. The two walks differ qualitatively and quantitatively in their required jumping rate, runtime, sampling of marked vertices, and in what constitutes a natural initial state. Thus the choice of the Laplacian or adjacency matrix to effect the walk has important algorithmic consequences.

  13. Modeling fires in adjacent ship compartments with computational fluid dynamics

    SciTech Connect

    Wix, S.D.; Cole, J.K.; Koski, J.A.

    1998-05-10

    This paper presents an analysis of the thermal effects on radioactive (RAM) transportation packages with a fire in an adjacent compartment. An assumption for this analysis is that the adjacent hold fire is some sort of engine room fire. Computational fluid dynamics (CFD) analysis tools were used to perform the analysis in order to include convective heat transfer effects. The analysis results were compared to experimental data gathered in a series of tests on tile US Coast Guard ship Mayo Lykes located at Mobile, Alabama.

  14. Management of adjacent segment disease after cervical spinal fusion.

    PubMed

    Kepler, Christopher K; Hilibrand, Alan S

    2012-01-01

    Adjacent segment disease (ASD) was described after long-term follow-up of patients treated with cervical fusion. The term describes new-onset radiculopathy or myelopathy referable to a motion segment adjacent to previous arthrodesis and often attributed to alterations in the biomechanical environment after fusion. Evidence suggests that ASD affects between 2% and 3% of patients per year. Although prevention of ASD was one major impetus behind the development of motion-sparing surgery, the literature does not yet clearly distinguish a difference in the rate of ASD between fusion and disk replacement. Surgical techniques during index surgery may reduce the rate of ASD.

  15. Direct observations of atomic diffusion by scanning transmission electron microscopy

    PubMed Central

    Isaacson, M.; Kopf, D.; Utlaut, M.; Parker, N. W.; Crewe, A. V.

    1977-01-01

    The feasibility of using a high-resolution scanning transmission electron microscope to study the diffusion of heavy atoms on thin film substrates of low atomic number has been investigated. We have shown that it is possible to visualize the diffusion of individual uranium atoms adsorbed to thin carbon film substrates and that the observed motion of the atoms does not appear to be induced by the incident electron beam. Images PMID:16592396

  16. The atomic orbitals of the topological atom.

    PubMed

    Ramos-Cordoba, Eloy; Salvador, Pedro; Mayer, István

    2013-06-07

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These correspond to atomic hybrids that closely resemble the core and valence shells of the atom. The occupation numbers of the remaining effective orbitals are almost negligible, except for atoms with hypervalent character. In addition, the molecular orbitals of a calculation can be exactly expressed as a linear combination of this orthonormalized set of numerical atomic orbitals, and the Mulliken population analysis carried out on this basis set exactly reproduces the original QTAIM atomic populations of the atoms. Approximate expansion of the molecular orbitals over a much reduced set of orthogonal atomic basis functions can also be accomplished to a very good accuracy with a singular value decomposition procedure.

  17. "Bohr's Atomic Model."

    ERIC Educational Resources Information Center

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  18. LEHR NO. 2 AND LEHR NO. 3 ADJACENT TO FURNACE ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    LEHR NO. 2 AND LEHR NO. 3 ADJACENT TO FURNACE ROOM; THE PIPES AT THE BOTTOM ARE PART OF THE RADIANT HEATING SYSTEM USED FOR HEATING THE FACTORY DURING COLD WEATHER. - Westmoreland Glass Company, Seventh & Kier Streets, Grapeville, Westmoreland County, PA

  19. Biogeochemistry of hydrothermally and adjacent non-altered soils

    Technology Transfer Automated Retrieval System (TEKTRAN)

    As a field/lab project, students in the Soil Biogeochemistry class of the University of Nevada, Reno described and characterized seven pedons, developed in hydrothermally and adjacent non-hydrothermally altered andesitic parent material near Reno, NV. Hydrothermally altered soils had considerably lo...

  20. 12. LOG FOUNDATION ELEMENTS OF THE SAWMILL ADJACENT TO THE ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    12. LOG FOUNDATION ELEMENTS OF THE SAWMILL ADJACENT TO THE CANAL, LOOKING EAST. BARREN AREA IN FOREGROUND IS DECOMPOSING SAWDUST. DIRT PILE IN BACKGROUND IS THE EDGE OF THE SUMMIT COUNTY LANDFILL. - Snake River Ditch, Headgate on north bank of Snake River, Dillon, Summit County, CO

  1. Measurement Methods to Determine Air Leakage Between Adjacent Zones

    SciTech Connect

    Hult, Erin L.; Dickerhoff, Darryl J.; Price, Phillip N.

    2012-09-01

    Air leakage between adjacent zones of a building can lead to indoor air quality and energy efficiency concerns, however there is no existing standard for measuring inter-zonal leakage. In this study, synthesized data and field measurements are analyzed in order to explore the uncertainty associated with different methods for collecting and analyzing fan pressurization measurements to calculate interzone leakage.

  2. 1. OVERVIEW SHOWING FIRING CONTROL BLOCKHOUSE 0502 AND ADJACENT OBSERVATION ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. OVERVIEW SHOWING FIRING CONTROL BLOCKHOUSE 0502 AND ADJACENT OBSERVATION TOWER. WATER BRAKE TROUGH SEGMENT AT LOWER RIGHT. Looking north northeast. - Edwards Air Force Base, South Base Sled Track, Firing & Control Blockhouse for 10,000-foot Track, South of Sled Track at midpoint of 20,000-foot track, Lancaster, Los Angeles County, CA

  3. 45. 1915 CLOTH ROOM ADJACENT TO PICKER ROOM, SECOND FLOOR, ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    45. 1915 CLOTH ROOM ADJACENT TO PICKER ROOM, SECOND FLOOR, NORTH END OF MILL NO. 2, WALL ON LEFT DIVIDING CLOTH ROOM ADDED LATER (PROBABLY C. 1970s). - Prattville Manufacturing Company, Number One, 242 South Court Street, Prattville, Autauga County, AL

  4. 11. View north from the adjacent B & O railroad ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    11. View north from the adjacent B & O railroad bridge of portion of the Main truss span over the reservoir of the Augustine Paper Mills, National Register Site, including Pier No. 4. - Augustine Bridge, Brandywine River,Augustine Cutoff, Wilmington, New Castle County, DE

  5. 12. View north from the adjacent B & O railroad ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    12. View north from the adjacent B & O railroad bridge of portion of the Main truss span over the reservoir of the Augustine Paper Mills, National Register Site, including Pier No. 4. - Augustine Bridge, Brandywine River,Augustine Cutoff, Wilmington, New Castle County, DE

  6. 10. Detail and contextual view of bridge and adjacent farmstead ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    10. Detail and contextual view of bridge and adjacent farmstead setting. Note laced vertical compression members, latticed portal strut, decorative strut bracing, and lightness of diagonal and lateral tension members. View to southeast through southeast portal from truss mid-span. - Red Bank Creek Bridge, Spanning Red Bank Creek at Rawson Road, Red Bluff, Tehama County, CA

  7. 47 CFR 73.810 - Third adjacent channel interference.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... RADIO BROADCAST SERVICES Low Power FM Broadcast Stations (LPFM) § 73.810 Third adjacent channel... power FM, FM translator or FM booster station to such affected station and to the Commission. (ii) A full power FM, FM translator or FM booster station shall review all complaints it receives,...

  8. 47 CFR 73.810 - Third adjacent channel interference.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... RADIO BROADCAST SERVICES Low Power FM Broadcast Stations (LPFM) § 73.810 Third adjacent channel... power FM, FM translator or FM booster station to such affected station and to the Commission. (ii) A full power FM, FM translator or FM booster station shall review all complaints it receives,...

  9. 8. Exterior view, showing tank and associated piping adjacent to ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    8. Exterior view, showing tank and associated piping adjacent to Test Cell 6, Systems Integration Laboratory Building (T-28), looking south. - Air Force Plant PJKS, Systems Integration Laboratory, Systems Integration Laboratory Building, Waterton Canyon Road & Colorado Highway 121, Lakewood, Jefferson County, CO

  10. VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING RECREATION AREA ON ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING RECREATION AREA ON RIGHT, AND HOUSING AREA ON LEFT. VIEW FACING EAST/NORTHEAST - Camp H.M. Smith and Navy Public Works Center Manana Title VII (Capehart) Housing, Intersection of Acacia Road and Brich Circle, Pearl City, Honolulu County, HI

  11. VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING RECREATION AREA AND ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING RECREATION AREA AND ENTRY TO NEIGHBORHOOD. VIEW FACING SOUTHEAST - Camp H.M. Smith and Navy Public Works Center Manana Title VII (Capehart) Housing, Intersection of Acacia Road and Brich Circle, Pearl City, Honolulu County, HI

  12. VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING WESTERN SIDE OF ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING WESTERN SIDE OF NEIGHBORHOOD. VIEW FACING NORTHWEST - Camp H.M. Smith and Navy Public Works Center Manana Title VII (Capehart) Housing, Intersection of Acacia Road and Brich Circle, Pearl City, Honolulu County, HI

  13. VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING INTERSECTION OF ACACIA ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    VIEW FROM ATOP ADJACENT RESIDENTIAL TOWER, SHOWING INTERSECTION OF ACACIA ROAD WITH BIRCH CIRCLE. VIEW FACING NORTHEAST - Camp H.M. Smith and Navy Public Works Center Manana Title VII (Capehart) Housing, Intersection of Acacia Road and Brich Circle, Pearl City, Honolulu County, HI

  14. 3. View of side of house facing north from adjacent ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    3. View of side of house facing north from adjacent property. Original wood siding and trim is visible. Note: later addition to rear of house is shown in right side of photograph. - 322 South Fifteenth Street (House), Louisville, Jefferson County, KY

  15. 22. Float located adjacent to entry stair in filtration bed. ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    22. Float located adjacent to entry stair in filtration bed. The float actuates a valve that maintains water level over the bed. - Lake Whitney Water Filtration Plant, Filtration Plant, South side of Armory Street between Edgehill Road & Whitney Avenue, Hamden, New Haven County, CT

  16. How subaerial salt extrusions influence water quality in adjacent aquifers

    NASA Astrophysics Data System (ADS)

    Mehdizadeh, Razieh; Zarei, Mehdi; Raeisi, Ezzat

    2015-12-01

    Brines supplied from salt extrusions cause significant groundwater salinization in arid and semi-arid regions where salt rock is exposed to dissolution by episodic rainfalls. Here we focus on 62 of the 122 diapirs of Hormuz salt emergent in the southern Iran. To consider managing the degradation effect that salt extrusions have on the quality of adjoining aquifers, it is first necessary to understand how they influence adjacent water resources. We evaluate here the impacts that these diapirs have on adjacent aquifers based on investigating their geomorphologies, geologies, hydrologies and hydrogeologies. The results indicate that 28/62 (45%) of our sample of salt diapirs have no significant impact on the quality of groundwater in adjoining aquifers (namely Type N), while the remaining 34/62 (55%) degrade nearby groundwater quality. We offer simple conceptual models that account for how brines flowing from each of these types of salt extrusions contaminate adjacent aquifers. We identify three main mechanisms that lead to contamination: surface impact (Type A), subsurface intrusion (Type B) and indirect infiltration (Type C). A combination of all these mechanisms degrades the water quality in nearby aquifers in 19/62 (31%) of the salt diapirs studied. Having characterized the mechanism(s) by which each diapir affects the adjacent aquifer, we suggest a few possible remediation strategies to be considered. For instance, engineering the surface runoff of diapirs Types A and C into nearby evaporation basins would improve groundwater quality.

  17. MTR COOLING TOWER. BASIN IS ADJACENT TO PUMP HOUSE. CAMERA ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    MTR COOLING TOWER. BASIN IS ADJACENT TO PUMP HOUSE. CAMERA FACES SOUTHEAST TOWARD NORTH SIDE OF PUMP HOUSE. INL NEGATIVE NO. 2690. Unknown Photographer, 6/1951. - Idaho National Engineering Laboratory, Test Reactor Area, Materials & Engineering Test Reactors, Scoville, Butte County, ID

  18. 1. VIEW FROM SOUTHWEST SHOWING SOUTH (FRONT) ELEVATION, ADJACENT LOUGHRAN ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    1. VIEW FROM SOUTHWEST SHOWING SOUTH (FRONT) ELEVATION, ADJACENT LOUGHRAN BUILDING (BASSIN'S RESTAURANT) (HABS No. DC-357), 501-511 14TH STREET (THE LOCKER ROOM) HABS No. DC-356) ON CORNER, AND MUNSEY BUILDING (HABS No. DC-358) - William J. Stone Building, 1345 E Street Northwest, Washington, District of Columbia, DC

  19. 2. VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    2. VIEW FROM ROOFTOP OF BUILDING (MOTEL) ADJACENT TO TECHWOOD HOMES, LOOKING WEST. GEORGIA TECH DORMITORY BUILDING, 581-587 TECHWOOD DRIVE, IN FOREGROUND. - Techwood Homes (Public Housing), Bounded by North Avenue, Parker Street, William Street & Lovejoy Street, Atlanta, Fulton County, GA

  20. 7. VIEW OF WATER TREATMENT PLANT, ADJACENT TO THE COAL ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    7. VIEW OF WATER TREATMENT PLANT, ADJACENT TO THE COAL CONVEYOR; IN THE DISTANCE IS THE FREQUENCY CHANGER HOUSE, WHICH IS ATTACHED TO SWITCH HOUSE NO. 1; LOOKING WEST. - Commonwealth Electric Company, Fisk Street Electrical Generating Station, 1111 West Cermak Avenue, Chicago, Cook County, IL