National Library of Energy BETA

Sample records for molecule ethylene carbonate

  1. Ethylene ame synthesis of well-aligned multi-walled carbon nanotubes

    E-Print Network [OSTI]

    Chen, Zhi

    Ethylene ¯ame synthesis of well-aligned multi-walled carbon nanotubes Liming Yuan a , Kozo Saito a±air premixed ¯ame had iron, chromium and nickel oxide deposits on the grid surface. With this grid, entangled and curved shape multi-walled carbon nanotubes (MWNTs) were harvested from an ethylene±air diusion ¯ame

  2. Surface-supported Ag islands stabilized by a quantum size effect: Their interaction with small molecules relevant to ethylene epoxidation

    SciTech Connect (OSTI)

    Shao, Dahai

    2013-05-15

    This dissertation focuses on how QSE-stabilized, surface-supported Ag nanoclusters will interact with ethylene or oxygen. Experiments are performed to determine whether the QSE-mediated Ag islands react differently toward adsorption of ethylene or oxygen, or whether the adsorption of these small molecules will affect the QSE-mediated stability of Ag islands. Studies of the interaction of oxygen with Ag/Si(111)-7×7 were previously reported, but these studies were performed at a low Ag coverage where 3D Ag islands were not formed. So the study of such a system at a higher Ag coverage will be a subject of this work. The interaction of ethylene with Ag/Si(111)-7×7, as well as the interaction of oxygen with Ag/NiAl(110) are also important parts of this study.

  3. Anodic polymerization of vinyl ethylene carbonate in Li-Ion battery electrolyte

    SciTech Connect (OSTI)

    Chen, Guoying; Zhuang, Guorong V.; Richardson, Thomas J.; Gao, Liu; Ross Jr., Philip N.

    2005-02-28

    A study of the anodic oxidation of vinyl ethylene carbonate (VEC) was conducted with post-mortem analysis of reaction products by ATR-FTIR and gel permeation chromatography (GPC). The half-wave potential (E1/2) for oxidation of VEC is ca. 3.6 V producing a resistive film on the electrode surface. GPC analysis of the film on a gold electrode produced by anodization of a commercial Li-ion battery electrolyte containing 2 percent VEC at 4.1 V showed the presence of a high molecular weight polymer. IR analysis indicated polycarbonate with alkyl carbonate rings linked by aliphatic methylene and methyl branches.

  4. Calorimetric studies of small-molecule adsorption to carbon nanotubes

    E-Print Network [OSTI]

    Glab, Kristin Lena

    2009-01-01

    Isothermal titration calorimetry (ITC) was developed as a technique for qualitatively comparing the heat of absorption of small molecules to single-walled carbon nanotubes (SWCNTs). In agreement with other studies, it was ...

  5. Effects of {pi}-stacking interactions on the near carbon K-edge x-ray absorption fine structure: A theoretical study of the ethylene pentamer and the phthalocyanine dimer

    SciTech Connect (OSTI)

    Linares, Mathieu; Stafstroem, Sven; Norman, Patrick [Department of Physics, Chemistry and Biology, Linkoeping University, SE-581 83 Linkoeping (Sweden)

    2009-03-14

    X-ray absorption spectra have been determined for ethylene and free base phthalocyanine at the carbon K-edge with use of the complex polarization propagator method combined with Kohn-Sham density functional theory and the Coulomb attenuated method B3LYP exchange-correlation functional. Apart from isolated molecules, the study includes {pi}-stacked systems of the phthalocyanine dimer and the ethylene dimer, trimer, tetramer, and pentamer. For ethylene, {pi}-stacking involves a reduction in transition energy of the valence {pi}*-band by some 70 meV and large spectral changes (regarding also shape and intensity) of the Rydberg bands. For phthalocyanine, there are large spectral changes in the entire valence {pi}*-part of the spectrum.

  6. The production of carbon nanofibers and thin films on palladium catalysts from ethylene oxygen mixtures

    SciTech Connect (OSTI)

    Phillips, Jonathan; Doorn, Stephen; Atwater, Mark; Leseman, Zayd; Luhrs, Claudia C; Diez, Yolanda F; Diaz, Angel M

    2009-01-01

    The characteristics of carbonaceous materials deposited in fuel rich ethylene-oxygen mixtures on three types of palladium: foil, sputtered film, and nanopowder, are reported. It was found that the form of palladium has a dramatic influence on the morphology of the deposited carbon. In particular, on sputtered film and powder, tight 'weaves' of sub-micron filaments formed quickly. In contrast, on foils under identical conditions, the dominant morphology is carbon thin films with basal planes oriented parallel to the substrate surface. Temperature, gas flow rate, reactant flow ratio (C2H4:02), and residence time (position) were found to influence both growth rate and type for all three forms of Pd. X-ray diffraction, high-resolution transmission electron microscopy, temperature-programmed oxidation, and Raman spectroscopy were used to assess the crystallinity of the as-deposited carbon, and it was determined that transmission electron microscopy and x-ray diffraction were the most reliable methods for determining crystallinity. The dependence of growth on reactor position, and the fact that no growth was observed in the absence of oxygen support the postulate that the carbon deposition proceeds by combustion generated radical species.

  7. Two-electron reduction of ethylene carbonate: a quantum chemistry re-examination of mechanisms

    E-Print Network [OSTI]

    Leung, Kevin

    2013-01-01

    Passivating solid-electrolyte interphase (SEI) films arising from electrolyte decomposition on low-voltage lithium ion battery anode surfaces are critical for battery operations. We review the recent theoretical literature on electrolyte decomposition and emphasize the modeling work on two-electron reduction of ethylene carbonate (EC, a key battery organic solvent). One of the two-electron pathways, which releases CO gas, is re-examined using simple quantum chemistry calculations. Excess electrons are shown to preferentially attack EC in the order (broken EC^-) > (intact EC^-) > EC. This confirms the viability of two electron processes and emphasizes that they need to be considered when interpreting SEI experiments. An estimate of the crossover between one- and two-electron regimes under a homogeneous reaction zone approximation is proposed.

  8. Equilibrium hydrate formation conditions for hydrogen sulfide, carbon dioxide, and ethane in aqueous solutions of ethylene glycol and sodium chloride

    SciTech Connect (OSTI)

    Majumdar, A.; Mahmoodaghdam, E.; Bishnoi, P.R.

    2000-02-01

    Natural gas components such as hydrogen sulfide, carbon dioxide, and ethane form gas hydrates of structure I under suitable temperature and pressure conditions. Information on such conditions is vital to the oil and gas industry in order to design and operate processing equipment and pipelines so that hydrate formation is avoided. Incipient equilibrium hydrate formation conditions for hydrogen sulfide, carbon dioxide, and ethane in aqueous solutions of ethylene glycol and sodium chloride were experimentally obtained in the temperature range 264--290 K and the pressure range 0.23--3.18 MPa. A variable-volume sapphire cell was used for the measurements.

  9. Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate

    SciTech Connect (OSTI)

    Yu, J. M.; Balbuena, P. B.; Budzien, J. L.; Leung, Kevin

    2011-02-22

    We applied static and dynamic hybrid functional density functional theory (DFT) calculations to study the interactions of one and two excess electrons with ethylene carbonate (EC) liquid and clusters. Optimal structures of (EC)n and (EC)n- clusters devoid of Li+ ions, n = 1–6, were obtained. The excess electron was found to be localized on a single EC in all cases, and the EC dimeric radical anion exhibits a reduced barrier associated with the breaking of the ethylene carbon–oxygen covalent bond compared to EC-. In ab initio molecular dynamics (AIMD) simulations of EC- solvated in liquid EC, large fluctuations in the carbonyl carbon–oxygen bond lengths were observed. AIMD simulations of a two-electron attack on EC in EC liquid and on Li metal surfaces yielded products similar to those predicted using nonhybrid DFT functionals, except that CO release did not occur for all attempted initial configurations in the liquid state.

  10. Effect of Organic Capping Layers over Monodisperse Platinum Nanoparticles upon Activity for Ethylene Hydrogenation and Carbon Monoxide Oxidation

    E-Print Network [OSTI]

    Kuhn, John N.

    2010-01-01

    CO) oxidation (Figure 6) and the catalytic activity wascatalytic properties for ethylene hydrogenation and CO oxidation,catalytic properties using ethylene hydrogenation and CO oxidation,

  11. Theory of Transport of Long Polymer Molecules through Carbon Nanotube Channels Chenyu Wei* and Deepak Srivastava

    E-Print Network [OSTI]

    Wei, Chenyu

    Theory of Transport of Long Polymer Molecules through Carbon Nanotube Channels Chenyu Wei May 2003; published 5 December 2003) A theory of transport of long chain polymer molecules through carbon nanotube (CNT) channels is developed using the Fokker-Planck equation and direct molecular

  12. Modeling and simulation of stochastic phenomena in carbon nanotube-based single molecule sensors

    E-Print Network [OSTI]

    Ulissi, Zachary Ward

    2015-01-01

    Shrinking sensors to the nanoscale introduces novel selectivity mechanisms and enables the ultimate sensitivity limit, single-molecule detection. Single-walled carbon nanotubes, with a bright fluorescence signal and no ...

  13. Evidence for Epoxide Formation from the Electrochemical Reduction of Ethylene Carbonate

    E-Print Network [OSTI]

    in the formation of an effective solid electrolyte interface layer on the carbon anode in lithium-ion cells this reduction form a solid electrolyte interface SEI on the electrode surface, and pre- vent further reduction after EC/tetrahydrofuran electrolyte reduction that is unlike any other we have seen in the literature

  14. Poly(ethylene glycol)-conjugated multi-walled carbon nanotubes as an efficient drug carrier for overcoming multidrug resistance

    SciTech Connect (OSTI)

    Cheng Jinping [Department of Biology and Chemistry, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon (Hong Kong); Meziani, Mohammed J.; Sun Yaping [Department of Chemistry and Laboratory for Emerging Materials and Technology, Clemson University, Clemson, SC 29634-0973 (United States); Cheng, Shuk Han, E-mail: bhcheng@cityu.edu.hk [Department of Biology and Chemistry, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon (Hong Kong)

    2011-01-15

    The acquisition of multidrug resistance poses a serious problem in chemotherapy, and new types of transporters have been actively sought to overcome it. In the present study, poly(ethylene glycol)-conjugated (PEGylated) multi-walled carbon nanotubes (MWCNTs) were prepared and explored as drug carrier to overcome multidrug resistance. The prepared PEGylated MWCNTs penetrated into mammalian cells without damage plasma membrane, and its accumulation did not affect cell proliferation and cell cycle distribution. More importantly, PEGylated MWCNTs accumulated in the multidrug-resistant cancer cells as efficient as in the sensitive cancer cells. Intracellular translocation of PEGylated MWCNTs was visualized in both multidrug-resistant HepG2-DR cells and sensitive HepG2 cells, as judged by both fluorescent and transmission electron microscopy. PEGylated MWCNTs targeted cancer cells efficiently and multidrug-resistant cells failed to remove the intracellular MWCNTs. However, if used in combination with drugs without conjugation, PEGylated MWCNTs prompted drug efflux in MDR cells by stimulating the ATPase activity of P-glycoprotein. This study suggests that PEGylated MWCNTs can be developed as an efficient drug carrier to conjugate drugs for overcoming multidrug resistance in cancer chemotherapy.

  15. Effect of Organic Capping Layers over Monodisperse Platinum Nanoparticles upon Activity for Ethylene Hydrogenation and Carbon Monoxide Oxidation

    SciTech Connect (OSTI)

    Kuhn, John N.; Tsung, Chia-Kuang; Huang, Wenyu; Somorjai, Gabor A.

    2009-03-24

    The influence of oleylamine (OA), trimethyl tetradecyl ammonium bromide (TTAB), and polyvinlypyrrolidone (PVP) capping agents upon the catalytic properties of Pt/silica catalysts was evaluated. Pt nanoparticles that were 1.5 nm in size were synthesized by the same procedure (ethylene glycol reduction under basic conditions) with the various capping agents added afterward for stabilization. Before examining catalytic properties for ethylene hydrogenation and CO oxidation, the Pt NPs were deposited onto mesoporous silica (SBA-15) supports and characterized by transmission electron microscopy (TEM), H{sub 2} chemisorption, and elemental analysis (ICP-MS). PVP- and TTAB-capped Pt yielded mass-normalized reaction rates that decreased with increasing pretreatment temperature, and this trend was attributed to the partial coverage of the Pt surface with decomposition products from the organic capping agent. Once normalized to the Pt surface area, similar intrinsic activities were obtained regardless of the pretreatment temperature, which indicated no influence on the nature of the active sites. Consequently, a chemical probe technique using intrinsic activity for ethylene hydrogenation was demonstrated as an acceptable method for estimating the metallic surface areas of Pt. Amine (OA) capping exhibited a detrimental influence on the catalytic properties as severe deactivation and low activity were observed for ethylene hydrogenation and CO oxidation, respectively. These results were consistent with amine groups being strong poisons for Pt surfaces, and revealed the need to consider the effects of capping agents on the catalytic properties.

  16. Single-Walled Carbon Nanotube-Based Chemiresistive Affinity Biosensors for Small Molecules: Ultrasensitive Glucose Detection

    E-Print Network [OSTI]

    Chen, Wilfred

    Single-Walled Carbon Nanotube-Based Chemiresistive Affinity Biosensors for Small Molecules such as nanowires, nanobelts and nanotubes as transducer elements in affinity (bio)sensors. Use of nanomaterials yeast,4 DNA/RNA,5 and even mammalian cancer cells.6 The majority of these SWNT-based biosensors

  17. Critical behavior of the banded-unbanded spherulite transition in a mixture of ethylene carbonate with polyacrylonitrile

    E-Print Network [OSTI]

    Bechhoefer, John

    . In addition to being of fundamental interest, spherulites affect the toughness, corro- sion resistance, and fracture properties of materials. For ex- ample, "nodular cast iron, where carbon precipitates from the iron matrix as spherulites, is much tougher and more ductile than "gray cast iron, where the carbon

  18. Collision dynamics of polyatomic molecules containing carbon rings at low temperatures

    SciTech Connect (OSTI)

    Li, Zhiying; Heller, Eric J.; Krems, Roman V.

    2014-09-14

    We explore the collision dynamics of complex hydrocarbon molecules (benzene, coronene, adamantane, and anthracene) containing carbon rings in a cold buffer gas of {sup 3}He. For benzene, we present a comparative analysis of the fully classical and fully quantum calculations of elastic and inelastic scattering cross sections at collision energies between 1 and 10 cm{sup ?1}. The quantum calculations are performed using the time-independent coupled channel approach and the coupled-states approximation. We show that the coupled-states approximation is accurate at collision energies between 1 and 20 cm{sup ?1}. For the classical dynamics calculations, we develop an approach exploiting the rigidity of the carbon rings and including low-energy vibrational modes without holonomic constraints. Our results illustrate the effect of the molecular shape and the vibrational degrees of freedom on the formation of long-lived resonance states that lead to low-temperature clustering.

  19. Energy-resolved annihilation studies : vibrational Feshbach resonances and positron- molecule bound states

    E-Print Network [OSTI]

    Young, Jason Asher

    2007-01-01

    ethylene, and ethane . . . . . . . . . . . . . . 4.6.2e? for acetylene, ethylene, and ethane . . . . . . . . . . .number of carbons. Note that ethane (n = 2) has an apparent

  20. ELECTRON IRRADIATION OF CARBON DISULFIDE-OXYGEN ICES: TOWARD THE FORMATION OF SULFUR-BEARING MOLECULES IN INTERSTELLAR ICES

    SciTech Connect (OSTI)

    Maity, Surajit; Kaiser, Ralf I. [Department of Chemistry, University of Hawai'i at Manoa, Honolulu, HI 96822 (United States)

    2013-08-20

    The formation of sulfur-bearing molecules in interstellar ices was investigated during the irradiation of carbon disulfide (CS{sub 2})-oxygen (O{sub 2}) ices with energetic electrons at 12 K. The irradiation-induced chemical processing of these ices was monitored online and in situ via Fourier transform infrared spectroscopy to probe the newly formed products quantitatively. The sulfur-bearing molecules produced during the irradiation were sulfur dioxide (SO{sub 2}), sulfur trioxide (SO{sub 3}), and carbonyl sulfide (OCS). Formations of carbon dioxide (CO{sub 2}), carbon monoxide (CO), and ozone (O{sub 3}) were observed as well. To fit the temporal evolution of the newly formed products and to elucidate the underlying reaction pathways, kinetic reaction schemes were developed and numerical sets of rate constants were derived. Our studies suggest that carbon disulfide (CS{sub 2}) can be easily transformed to carbonyl sulfide (OCS) via reactions with suprathermal atomic oxygen (O), which can be released from oxygen-containing precursors such as water (H{sub 2}O), carbon dioxide (CO{sub 2}), and/or methanol (CH{sub 3}OH) upon interaction with ionizing radiation. This investigation corroborates that carbonyl sulfide (OCS) and sulfur dioxide (SO{sub 2}) are the dominant sulfur-bearing molecules in interstellar ices.

  1. Ethylene insensitive plants

    DOE Patents [OSTI]

    Ecker, Joseph R. (Carlsbad, CA); Nehring, Ramlah (La Jolla, CA); McGrath, Robert B. (Philadelphia, PA)

    2007-05-22

    Nucleic acid and polypeptide sequences are described which relate to an EIN6 gene, a gene involved in the plant ethylene response. Plant transformation vectors and transgenic plants are described which display an altered ethylene-dependent phenotype due to altered expression of EIN6 in transformed plants.

  2. On single-molecule DNA sequencing with atomic force microscopy using functionalized carbon nanotube probes

    E-Print Network [OSTI]

    Burns, Daniel James

    2004-01-01

    A novel DNA sequencing method is proposed based on the specific binding nature of nucleotides and measured by an atomic force microscope (AFM). A single molecule of DNA is denatured and immobilized on an atomically fiat ...

  3. The investigation of interactions between single walled carbon nanotubes and flexible chain molecules

    E-Print Network [OSTI]

    Jeng, Esther Shu-Hsien

    2010-01-01

    Anisotropic nanoparticles, such as inorganic nanowires and carbon nanotubes, are promising materials for a wide range of technological applications including transparent conductors, thin film transistors, photovoltaic ...

  4. Electronic transport in biphenyl single-molecule junctions with carbon nanotubes electrodes: The role of molecular conformation and chirality

    SciTech Connect (OSTI)

    Brito Silva, C. A. Jr.; Granhen, E. R. [Pos-Graduacao em Engenharia Eletrica, Universidade Federal do Para, 66075-900 Belem, PA (Brazil); Silva, S. J. S. da; Leal, J. F. P. [Pos-Graduacao em Fisica, Universidade Federal do Para, 66075-110 Belem, PA (Brazil); Del Nero, J. [Departamento de Fisica, Universidade Federal do Para, 66075-110 Belem, PA (Brazil); Divisao de Metrologia de Materiais, Instituto Nacional de Metrologia, Normalizacao e Qualidade Industrial, 25250-020 Duque de Caxias, RJ (Brazil); Instituto de Fisica, Universidade Federal do Rio de Janeiro, 21941-972 Rio de Janeiro, RJ (Brazil); Pinheiro, F. A. [Instituto de Fisica, Universidade Federal do Rio de Janeiro, 21941-972 Rio de Janeiro, RJ (Brazil)

    2010-08-15

    We investigate, by means of ab initio calculations, electronic transport in molecular junctions composed of a biphenyl molecule attached to metallic carbon nanotubes. We find that the conductance is proportional to cos{sup 2} {theta}, with {theta} the angle between phenyl rings, when the Fermi level of the contacts lies within the frontier molecular orbitals energy gap. This result, which agrees with experiments in biphenyl junctions with nonorganic contacts, suggests that the cos{sup 2} {theta} law has a more general applicability, irrespective of the nature of the electrodes. We calculate the geometrical degree of chirality of the junction, which only depends on the atomic positions, and demonstrate that it is not only proportional to cos{sup 2} {theta} but also is strongly correlated with the current through the system. These results indicate that molecular conformation plays the preponderant role in determining transport properties of biphenyl-carbon nanotubes molecular junctions.

  5. Novel membrane technology for green ethylene production.

    SciTech Connect (OSTI)

    Balachandran, U.; Lee, T. H.; Dorris, S. E.; Udovich, C. A.; Scouten, C. G.; Marshall, C. L.

    2008-01-01

    Ethylene is currently produced by pyrolysis of ethane in the presence of steam. This reaction requires substantial energy input, and the equilibrium conversion is thermodynamically limited. The reaction also produces significant amounts of greenhouse gases (CO and CO{sub 2}) because of the direct contact between carbon and steam. Argonne has demonstrated a new way to make ethylene via ethane dehydrogenation using a dense hydrogen transport membrane (HTM) to drive the unfavorable equilibrium conversion. Preliminary experiments show that the new approach can produce ethylene yields well above existing pyrolysis technology and also significantly above the thermodynamic equilibrium limit, while completely eliminating the production of greenhouse gases. With Argonne's approach, a disk-type dense ceramic/metal composite (cermet) membrane is used to produce ethylene by dehydrogenation of ethane at 850 C. The gas-transport membrane reactor combines a reversible chemical reaction with selective separation of one product species and leads to increased reactant conversion to the desired product. In an experiment ethane was passed over one side of the HTM membrane and air over the other side. The hydrogen produced by the dehydrogenation of ethane was removed and transported through the HTM to the air side. The air provided the driving force required for the transport of hydrogen through the HTM. The reaction between transported hydrogen and oxygen in air can provide the energy needed for the dehydrogenation reaction. At 850 C and 1-atm pressure, equilibrium conversion of ethane normally limits the ethylene yield to 64%, but Argonne has shown that an ethylene yield of 69% with a selectivity of 88% can be obtained under the same conditions. Coking was not a problem in runs extending over several weeks. Further improved HTM materials will lower the temperature required for high conversion at a reasonable residence time, while the lower temperature will suppress unwanted side reactions and prolong membrane life. With the Argonne approach, oxygen does not contact the ethane/ethylene stream, so oxidation products are not formed. Consequently, higher selectivity to ethylene and fewer by-products can be achieved. Some benefits are: (1) Simplifies overall product purification and processing schemes; (2) Results in greater energy efficiency; (3) Completely eliminates greenhouse gases from the reactor section; and (4) Lowers the cost of the 'back end' purification train, which accounts for about 70% of the capital cost of a conventional ethylene production unit.

  6. On the radiolysis of ethylene ices by energetic electrons and implications to the extraterrestrial hydrocarbon chemistry

    SciTech Connect (OSTI)

    Zhou, Li; Maity, Surajit; Abplanalp, Matt; Turner, Andrew; Kaiser, Ralf I.

    2014-07-20

    The chemical processing of ethylene ices (C{sub 2}H{sub 4}) by energetic electrons was investigated at 11 K to simulate the energy transfer processes and synthesis of new molecules induced by secondary electrons generated in the track of galactic cosmic ray particles. A combination of Fourier transform infrared spectrometry (solid state) and quadrupole mass spectrometry (gas phase) resulted in the identification of six hydrocarbon molecules: methane (CH{sub 4}), the C2 species acetylene (C{sub 2}H{sub 2}), ethane (C{sub 2}H{sub 6}), the ethyl radical (C{sub 2}H{sub 5}), and—for the very first time in ethylene irradiation experiments—the C4 hydrocarbons 1-butene (C{sub 4}H{sub 8}) and n-butane (C{sub 4}H{sub 10}). By tracing the temporal evolution of the newly formed molecules spectroscopically online and in situ, we were also able to fit the kinetic profiles with a system of coupled differential equations, eventually providing mechanistic information, reaction pathways, and rate constants on the radiolysis of ethylene ices and the inherent formation of smaller (C1) and more complex (C2, C4) hydrocarbons involving carbon-hydrogen bond ruptures, atomic hydrogen addition processes, and radical-radical recombination pathways. We also discuss the implications of these results on the hydrocarbon chemistry on Titan's surface and on ice-coated, methane-bearing interstellar grains as present in cold molecular clouds such as TMC-1.

  7. Structural opportunities of ETFE (ethylene tetra fluoro ethylene)

    E-Print Network [OSTI]

    Robinson, Leslie A. (Leslie Anne), 1982-

    2005-01-01

    An exploration of ETFE (ethylene tetra fluoro ethylene) foil cushions was performed in its use for building cladding. ETFE foil cushions consist of alternating layers of ETFE film and air cavities. An inflation system ...

  8. A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. I. The 1,3-butadiene molecule,

    E-Print Network [OSTI]

    Kaiser, Ralf I.

    isomers. I. The 1,3-butadiene molecule, H2CCHCHCH2,,X1 A ... I. Hahndorf, H. Y. Lee,a) A. M. Mebel, S. H The reaction between ground state carbon atoms, C 3 Pj), and 1,3-butadiene, H2CCHCHCH2 , was studied at three to the -orbital of the butadiene molecule via a loose, reactantlike transition state located at the centrifugal

  9. Polymer geometry and Li+ conduction in poly(ethylene oxide)

    E-Print Network [OSTI]

    Averbuch, Amir

    Polymer geometry and Li+ conduction in poly(ethylene oxide) L. Gitelman a , M. Israeli b, , A: Lithium battery Polymer molecule Brownian motion Simulation Conductivity PEO a b s t r a c t We study of the amorphous PE structure is increased by mechanical stretching due to the unraveling of loops in the polymer

  10. ETHYLENE PRODUCTION FROM E. COLI 

    E-Print Network [OSTI]

    Gerich, Matthew 1991-

    2012-04-20

    . Once the bacterium was able to produce ethylene, it was further modified to grow on corn stover. This allowed for ethylene production from a bio-waste feedstock. After corn stover growth was achieved the E. coli was further modified in an attempt...

  11. CVD Growth of Carbon Nanostructures from Zirconia: Mechanisms and a Method for Enhancing Yield

    E-Print Network [OSTI]

    Kudo, Akira; Steiner, Stephen A., III; Bayer, Bernhard C.; Kidambi, Piran R.; Hofmann, Stephan; Strano, Michael S.; Wardle, Brian L.

    2014-12-09

    , provided the author and source are cited. etc.). Despite attempts to improve yield via parametric optimization of process conditions,18 a reliable process for reproducible growth of CNTs and CNFs that yields comparable areal density and nanostructure... the zirconia nanoparticle surface, as shown in Step 1 of Figure 8. The ethylene molecules may develop thin carbon layers not as thick as seen with Type M growth or may desorb before decomposition (e.g., hydro- genation). A certain amount of the adsorbed...

  12. Investigation of the Behavior of Ethylene Molecular Films Using High Resolution Adsorp

    SciTech Connect (OSTI)

    Barbour, Andi M [ORNL; Telling, Mark T. [ISIS Facility, Rutherford Appleton Laboratory; Larese, John Z [ORNL

    2010-01-01

    The wetting behavior of ethylene adsorbed on MgO(100) was investigated from 83-135 K using high resolution volumetric adsorption isotherms. The results are compared to ethylene adsorption on graphite, a prototype adsorption system, in an effort to gain further insight into the forces that drive the observed film growth. Layering transitions for ethylene on MgO(100) are observed below the bulk triple point of ethylene (T=104.0 K). The formation of three discrete adlayers is observed on the MgO(100) surface; onset of the second and third layers occurs at 79.2 ( 1.3 K and 98.3(0.9 K, respectively. Thermodynamic quantities such as differential enthalpy and entropy, heat of adsorption, and isosteric heat of adsorption are determined and compared to the previously published values for ethylene on graphite. The average area occupied by a ethylene molecule on MgO(100) is 22.6 ( 1.1A 2 molecule-1. The locations of two phase transitions are identified (i.e., layer critical temperatures at Tc2 (n=1) at 108.6 ( 1.7 K and Tc2 (n=2) at 116.5 ( 1.2 K) and a phase diagram is proposed. Preliminary neutron diffraction measurements reveal evidence of a monolayer solid with a lattice constant of 4.2A . High resolution INS measurements show that the onset to dynamical motion and monolayer melting take place at 35 K and 65 K, respectively. The data reported here exhibit a striking similarity to ethylene on graphite which suggests that molecule-molecule interactions play an important role in determining the physical properties and growth of molecularly thin ethylene films.

  13. Electronic detection of molecules on the exterior and molecular transport through the interior of single walled carbon nanotubes

    E-Print Network [OSTI]

    Lee, Chang Young

    2010-01-01

    Single walled carbon nanotubes (SWNT) are unique materials with high surface to volume ratio and all atoms residing on the surface. Due to their tubular shape both exterior and interior of the SWNT are available for ...

  14. Statistical mechanics problem sheet 7 1. The main component of Venus's atmosphere, carbon dioxide, is a linear molecule

    E-Print Network [OSTI]

    Dettmann, Carl

    Statistical mechanics problem sheet 7 1. The main component of Venus's atmosphere, carbon dioxide and energy. Show that the system is non-extensive, and find the chemical potential at which system properties

  15. NREL Produces Ethylene via Photosynthesis (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2012-11-01

    Environmentally friendly process offers intriguing alternative to fossil-fuel-based ethylene for chemicals and transportation fuels.

  16. 29Counting Atoms in a Molecule The complex molecule Propanal

    E-Print Network [OSTI]

    29Counting Atoms in a Molecule The complex molecule Propanal was discovered in a dense interstellar is the ratio of carbon atoms to hydrogen atoms in propanal? Problem 4 - If the mass of a hydrogen atom of a propanal molecule in AMUs? Problem 5 - What is the complete chemical formula for propanal? C3 H __ O

  17. EthylenePropyleneSilsesquioxane Thermoplastic Elastomers

    E-Print Network [OSTI]

    Ethylene­Propylene­Silsesquioxane Thermoplastic Elastomers Bradley Seurer, E. Bryan Coughlin nanocrystals increases the mechanical properties of these thermoplastic elastomers. The tensile storage modulus

  18. Biocatalytic conversion of ethylene to ethylene oxide using an engineered toluene monooxygenase

    SciTech Connect (OSTI)

    Carlin, DA; Bertolani, SJ; Siegel, JB

    2015-01-01

    Mutants of toluene o-xylene monooxygenase are demonstrated to oxidize ethylene to ethylene oxide in vivo at yields of >99%. The best mutant increases ethylene oxidation activity by >5500-fold relative to the native enzyme. This is the first report of a recombinant enzyme capable of carrying out this industrially significant chemical conversion.

  19. Poly(ethylene oxide) functionalization

    DOE Patents [OSTI]

    Pratt, Russell Clayton

    2014-04-08

    A simple procedure is provided by which the hydroxyl termini of poly(ethylene oxide) can be appended with functional groups to a useful extent by reaction and precipitation. The polymer is dissolved in warmed toluene, treated with an excess of organic base and somewhat less of an excess of a reactive acylating reagent, reacted for several hours, then precipitated in isopropanol so that the product can be isolated as a solid, and salt byproducts are washed away. This procedure enables functionalization of the polymer while not requiring laborious purification steps such as solvent-solvent extraction or dialysis to remove undesirable side products.

  20. Ethanol Dehydration to Ethylene in a Stratified Autothermal Millisecond Reactor

    SciTech Connect (OSTI)

    Skinner, MJ; Michor, EL; Fan, W; Tsapatsis, M; Bhan, A; Schmidt, LD

    2011-08-10

    The concurrent decomposition and deoxygenation of ethanol was accomplished in a stratified reactor with 50-80 ms contact times. The stratified reactor comprised an upstream oxidation zone that contained Pt-coated Al(2)O(3) beads and a downstream dehydration zone consisting of H-ZSM-5 zeolite films deposited on Al(2)O(3) monoliths. Ethanol conversion, product selectivity, and reactor temperature profiles were measured for a range of fuel:oxygen ratios for two autothermal reactor configurations using two different sacrificial fuel mixtures: a parallel hydrogen-ethanol feed system and a series methane-ethanol feed system. Increasing the amount of oxygen relative to the fuel resulted in a monotonic increase in ethanol conversion in both reaction zones. The majority of the converted carbon was in the form of ethylene, where the ethanol carbon-carbon bonds stayed intact while the oxygen was removed. Over 90% yield of ethylene was achieved by using methane as a sacrificial fuel. These results demonstrate that noble metals can be successfully paired with zeolites to create a stratified autothermal reactor capable of removing oxygen from biomass model compounds in a compact, continuous flow system that can be configured to have multiple feed inputs, depending on process restrictions.

  1. The catalytic oxidation of ethylene and butenes with air: total aldehyde production and selectivity 

    E-Print Network [OSTI]

    Burns, John Cunningham

    1952-01-01

    wit!& oxygen. A study of t? o oxidation of ethyl&rue end of ethylene oxide soparetely re- vealed ti'at ti-, o oxidatio&& o. either compound rioldcd carbon dioxido and water directly, "xtensive kinetic studies led to tl. o proposal of a reaction...

  2. Methods and compositions to modulate ethylene sensitivity

    DOE Patents [OSTI]

    Stepanova, Anna N.; Ecker, Joseph R.

    2007-01-30

    The field of the invention relates to plants and plant genes, including both plant mutants and transgenic plants containing a gene that confers an ethylene insensitive phenotype. Also encompassed by the invention are methods of using the disclosed plant gene to confer an ethylene insensitive phenotype.

  3. Ethylene plant commissioned at Corpus Christi

    SciTech Connect (OSTI)

    Not Available

    1984-01-01

    Ethylene Plant Commissioned at Corpus Christi. Corpus Christi Petrochemical Co. has commissioned its $600 million ethylene plant at Corpus Christi, Tex. Plant capacities include 1.2 billion lb/yr of ethylene, 560 million lb/yr of propylene, 400 million lb/yr of crude butadiene mixture, 60 million gal of benzene, 45 million gal of gasoline blending components, and 50 million gal of fuel oils. The ethylene and propylene will be transported by pipeline to Houston for further processing. At the Corpus Christi facilities, process pressures range from full vacuum to 1800 psig, and process temperatures range from -260/sup 0/ to +1600/sup 0/F. The plant uses gas oil and naphtha as feedstock, but also has some flexibility to use ethane or LPG as feedstock. Stone and Webster Engineering Corp. engineered and Brown and Root Inc. built the plant.

  4. arXiv:cond-mat/0504696v126Apr2005 Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon

    E-Print Network [OSTI]

    Yildirim, Taner

    arXiv:cond-mat/0504696v126Apr2005 Adsorption and dissociation of hydrogen molecules on bare: April 26, 2005) We investigated interaction between hydrogen molecules and bare as well that the binding energy of the H2 physisorbed on the bare SWNT is very weak, and can be enhanced neither

  5. Economical analysis of a new gas to ethylene technology 

    E-Print Network [OSTI]

    Abedi, Ali Abdulhamid

    2007-09-17

    Ethylene is one of the most important petrochemical intermediates and feedstocks for many different products. The motivating force of this work is to compare a new process of ethylene production developed at Texas A&M ...

  6. Ethylene Market Activity in the 1990s 

    E-Print Network [OSTI]

    Field, S.; McCormack, G.

    1990-01-01

    by lhuse marlel players who experienced t,hem. S.lnce ethylene tE'r.hnolof.l'l anlJ ethyl""e plant". can t,e L'dJtalne,1 by anyc,ne with .:;dt'l.lu"tP. flf,,,,nclnq. tllPr'"f-1 arf::\\ no sJ"qni1ic.:arlt ba"'rjf?"-s to t:..>rtLI-y. Llv~rhu.ijLl.\

  7. The flash pyrolysis and methanolysis of biomass (wood) for production of ethylene, benzene and methanol

    SciTech Connect (OSTI)

    Steinberg, M.; Fallon, P.T.; Sundaram, M.S.

    1990-02-01

    The process chemistry of the flash pyrolysis of biomass (wood) with the reactive gases, H{sub 2} and CH{sub 4} and with the non-reactive gases He and N{sub 2} is being determined in a 1 in. downflow tubular reactor at pressures from 20 to 1000 psi and temperatures from 600 to 1000{degrees}C. With hydrogen, flash hydropyrolysis leads to high yields of methane and CO which can be used for SNG and methanol fuel production. With methane, flash methanolysis leads to high yields of ethylene, benzene and CO which can be used for the production of valuable chemical feedstocks and methanol transportation fuel. At reactor conditions of 50 psi and 1000{degrees}C and approximately 1 sec residence time, the yields based on pine wood carbon conversion are up to 25% for ethylene, 25% for benzene, and 45% for CO, indicating that over 90% of the carbon in pine is converted to valuable products. Pine wood produces higher yields of hydrocarbon products than Douglas fir wood; the yield of ethylene is 2.3 times higher with methane than with helium or nitrogen, and for pine, the ratio is 7.5 times higher. The mechanism appears to be a free radical reaction between CH{sub 4} and the pyrolyzed wood. There appears to be no net production or consumption of methane. A preliminary process design and analysis indicates a potentially economical competitive system for the production of ethylene, benzene and methanol based on the methanolysis of wood. 10 refs., 18 figs., 1 tab.

  8. Decomposition of chlorinated ethylenes and ethanes in an electron beam generated plasma reactor

    SciTech Connect (OSTI)

    Vitale, S.A.

    1996-02-01

    An electron beam generated plasma reactor (EBGPR) is used to determine the plasma chemistry kinetics, energetics and decomposition pathways of six chlorinated ethylenes and ethanes: 1,1,1-trichloroethane, 1,1-dichloroethane, ethyl chloride, trichloroethylene, 1,1-dichloroethylene, and vinyl chloride. A traditional chemical kinetic and chemical engineering analysis of the data from the EBGPR is performed, and the following hypothesis was verified: The specific energy required for chlorinated VOC decomposition in the electron beam generated plasma reactor is determined by the electron attachment coefficient of the VOC and the susceptibility of the molecule to radical attack. The technology was demonstrated at the Hanford Reservation to remove VOCs from soils.

  9. The two-electron reduction mechanism of ethylene carbonate: a...

    Office of Scientific and Technical Information (OSTI)

    Research Org: Sandia National Laboratories Sponsoring Org: USDOE National Nuclear Security Administration (NNSA) Country of Publication: United States Language: English...

  10. Low capital implementation of distributed distillation in ethylene recovery

    DOE Patents [OSTI]

    Reyneke, Rian; Foral, Michael J.; Lee, Guang-Chung

    2006-10-31

    An apparatus for recovering ethylene from a hydrocarbon feed stream, where the apparatus is a single distillation column pressure shell encasing an upper region and a lower region. The upper region houses an ethylene distributor rectifying section and the lower region houses a C2 distributor section and an ethylene distributor stripping section. Vapor passes from the lower region into the upper region, and liquid passes from the upper region to the lower region. The process for recovering the ethylene is also disclosed. The hydrocarbon feed stream is introduced into the C2 distributor section, and after a series of stripping and refluxing steps, distinct hydrocarbon products are recovered from the C2 distributor section, the ethylene distributor stripping section, and the ethylene distributor rectifying section, respectively.

  11. Metal catalyzed synthesis of hyperbranched ethylene and/or .alpha.-olefin polymers

    DOE Patents [OSTI]

    Sen, Ayusman (State College, PA); Kim, Jang Sub (State College, PA); Pawlow, James H. (Gainesville, FL); Murtuza, Shahid (State College, PA); Kacker, Smita (Annandale, NJ); Wojcinski, III, Louis M. (State College, PA)

    2001-01-01

    Oily hyperbranched polymers derived from ethylene, propylene, butene and/or a C.sub.5 -C.sub.24 .alpha.-olefin, and a method for their synthesis, are disclosed. The polymers have non-regular microstructures and are characterized by a ratio ({character pullout})of methyl hydrogens centered around 0.85 ppm on the 1H-NMR spectra of the polymers relative to total aliphatic hydrogens of from about 0.40 to about 0.65 for polymers derived from ethylene or butene, and a ratio ({character pullout})of from greater than 0.50 to about 0.65 for polymers derived from propylene. A method for grafting hyperbranched polymers derived from ethylene, propylene, butene and/or a C.sub.5 -C.sub.24 .alpha.-olefin onto aromatic rings in organic molecules and polymers, and the resulting grafted materials, are also disclosed. The hyperbranched polymers and grafted materials are useful, for example, as lubricants and lubricant additives.

  12. Ethylene Production Via Sunlight Opens Door to Future - News...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    strain. Ethylene already can be made without fossil fuels through the conversion of bioethanol, but that requires making bioethanol plus an additional step. Yu's research showed...

  13. Northern U. K. NGL, ethylene systems expand

    SciTech Connect (OSTI)

    True, W.R.

    1993-03-08

    Construction culminated last year along a 994-mile, gas-liquids pipeline and processing system from the northern and central North Sea to the Stanlow petrochemical complex in the west of England. The paper describes the major additions to the system; plans for the Scottish Area Gas Evacuation (SAGE) system; the terminal facilities at St. Fergus, located north of Aberdeen, the hub for the gas-liquids system; the expansion of the Mossmorran NGL plant; and Shell's new 256-mile North Western Ethylene Pipeline from Grangemouth, Scotland to Stanlow, England.

  14. An Investigation on an Ethylene Gylcol/Water Nanofluid for Heavy...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    An Investigation on an Ethylene GylcolWater Nanofluid for Heavy Vehicle Cooling Applications An Investigation on an Ethylene GylcolWater Nanofluid for Heavy Vehicle Cooling...

  15. Activated carbon to the rescue

    SciTech Connect (OSTI)

    Sen, S.

    1996-03-01

    This article describes the response to pipeline spill of ethylene dichloride (EDC) on the property of an oil company. Activated carbon cleanup proceedure was used. During delivery, changeout, transport, storage, thermal reactivation, and return delivery to the site, the carbon never came into direct contact with operating personnel or the atmosphere. More than 10,000 tones of dredge soil and 50 million gallons of surface water were processed during the emergency response.

  16. Mechanism of hydrogenation of ethylene via photoproduced unsaturated iron carbonyl in the gas phase

    SciTech Connect (OSTI)

    Onda, Ken; Takahashi, Makoto ); Ishikawa, Yoishi; Sugita, Kyoko; Tanaka, Kazunori; Arai, Shigeyoshi ); Rayner, D.M.; Hackett, P.A. )

    1991-01-24

    The hydrogenation of ethylene via photoproduced coordinatively unsaturated iron carbonyls in the gas phase has been investigated by measuring deuterium distribution in ethanes produced following photolysis of mixtures of Fe(CO){sub 5}, C{sub 2}H{sub 4}, and hydrogen (D{sub 2} or D{sub 2}/H{sub 2}) by monochromatic CW-UV light (ca. 250 nm). When mixtures of Fe(CO){sub 5}, C{sub 2}H{sub 4}, and D{sub 2} are photolyzed, only ethane-1,2-d{sub 2} and ethane-1,1-d{sub 2} are produced. The ratio of ethane-1,2-d{sub 2} to ethane-1,1-d{sub 2}, ranges from 1.5 to 1.9 but does not depend on the irradiation time. When a mixture containing Fe(CO){sub 5}, C{sub 2}H{sub 4}, H{sub 2}, and D{sub 2} was photolyzed, the only additional product was C{sub 2}H{sub 6}. Ethane-d{sub 1} was not observed. These results suggest that both deuterated ethanes are produced in the primary hydrogenation process and that one ethylene molecule reacts with one hydrogen molecule on the metal. Possible hydrogenation mechanisms are discussed in light of the observed results.

  17. Leak detection on an ethylene pipeline

    SciTech Connect (OSTI)

    Hamande, A.; Condacse, V.; Modisette, J.

    1995-12-31

    A model-based leak detection system has been in operation on the Solvay et Cie ethylene pipeline from Antwerp to Jemeppe on Sambre since 1989. The leak detection system, which is the commercial product PLDS of Modisette Associations, Inc., was originally installed by the supplier. Since 1991, all system maintenance and configuration changes have been done by Solvay et Cie personnel. Many leak tests have been performed, and adjustments have been made in the configuration and the automatic tuning parameters. The leak detection system is currently able to detect leaks of 2 tonnes/hour in 11 minutes with accurate location. Larger leaks are detected in about 2 minutes. Leaks between 0.5 and 1 tonne per hour are detected after several hours. (The nominal mass flow in the pipeline is 15 tonnes/hour, with large fluctuations.) Leaks smaller than 0.5 tonnes per hour are not detected, with the alarm thresholds set at levels to avoid false alarms. The major inaccuracies of the leak detection system appear to be associated with the ethylene temperatures.

  18. New system pinpoints leaks in ethylene pipeline

    SciTech Connect (OSTI)

    Hamande, A.; Condacse, V.; Modisette, J.

    1995-04-01

    A model-based leak detection, PLDS, developed by Modisette Associates, Inc., Houston has been operating on the Solvay et Cie ethylene pipeline since 1989. The 6-in. pipeline extends from Antwerp to Jemeppe sur Sambre, a distance of 73.5 miles and is buried at a depth of 3 ft. with no insulation. Except for outlets to flares, located every 6 miles for test purposes, there are no injections or deliveries along the pipeline. Also, there are block valves, which are normally open, at each flare location. This paper reviews the design and testing procedures used to determine the system performance. These tests showed that the leak system was fully operational and no false alarms were caused by abrupt changes in inlet/outlet flows of the pipeline. It was confirmed that leaks larger than 2 tonnes/hr. (40 bbl/hr) are quickly detected and accurately located. Also, maximum leak detection sensitivity is 1 tonne/hr. (20 bbl/hr) with a detection time of one hour. Significant operational, configuration, and programming issues also were found during the testing program. Data showed that temperature simulations needed re-examining for improvement since accurate temperature measurements are important. This is especially true for ethylene since its density depends largely on temperature. Another finding showed the averaging period of 4 hrs. was too long and a 1 to 2 hr. interval was better.

  19. Plants having modified response to ethylene

    DOE Patents [OSTI]

    Meyerowitz, E.M.; Chang, C.; Bleecker, A.B.

    1997-11-18

    The invention includes transformed plants having at least one cell transformed with a modified ETR nucleic acid. Such plants have a phenotype characterized by a decrease in the response of at least one transformed plant cell to ethylene as compared to a plant not containing the transformed plant cell. Tissue and/or temporal specificity for expression of the modified ETR nucleic acid is controlled by selecting appropriate expression regulation sequences to target the location and/or time of expression of the transformed nucleic acid. The plants are made by transforming at least one plant cell with an appropriate modified ETR nucleic acid, regenerating plants from one or more of the transformed plant cells and selecting at least one plant having the desired phenotype. 31 figs.

  20. Plants having modified response to ethylene

    DOE Patents [OSTI]

    Meyerowitz, Elliot M. (Pasadena, CA); Chang, Caren (Pasadena, CA); Bleecker, Anthony B. (Madison, WI)

    1998-01-01

    The invention includes transformed plants having at least one cell transformed with a modified ETR nucleic acid. Such plants have a phenotype characterized by a decrease in the response of at least one transformed plant cell to ethylene as compared to a plant not containing the transformed plant cell. Tissue and/or temporal specificity for expression of the modified ETR nucleic acid is controlled by selecting appropriate expression regulation sequences to target the location and/or time of expression of the transformed nucleic acid. The plants are made by transforming at least one plant cell with an appropriate modified ETR nucleic acid, regenerating plants from one or more of the transformed plant cells and selecting at least one plant having the desired phenotype.

  1. Plants having modified response to ethylene

    DOE Patents [OSTI]

    Meyerowitz, Elliott M. (Pasadena, CA); Chang, Caren (Pasadena, CA); Bleecker, Anthony B. (Madison, WI)

    1997-01-01

    The invention includes transformed plants having at least one cell transformed with a modified ETR nucleic acid. Such plants have a phenotype characterized by a decrease in the response of at least one transformed plant cell to ethylene as compared to a plant not containing the transformed plant cell. Tissue and/or temporal specificity for expression of the modified ETR nucleic acid is controlled by selecting appropriate expression regulation sequences to target the location and/or time of expression of the transformed nucleic acid. The plants are made by transforming at least one plant cell with an appropriate modified ETR nucleic acid, regenerating plants from one or more of the transformed plant cells and selecting at least one plant having the desired phenotype.

  2. Plants having modified response to ethylene

    DOE Patents [OSTI]

    Meyerowitz, E.M.; Chang, C.; Bleecker, A.B.

    1998-10-20

    The invention includes transformed plants having at least one cell transformed with a modified ETR nucleic acid. Such plants have a phenotype characterized by a decrease in the response of at least one transformed plant cell to ethylene as compared to a plant not containing the transformed plant cell. Tissue and/or temporal specificity for expression of the modified ETR nucleic acid is controlled by selecting appropriate expression regulation sequences to target the location and/or time of expression of the transformed nucleic acid. The plants are made by transforming at least one plant cell with an appropriate modified ETR nucleic acid, regenerating plants from one or more of the transformed plant cells and selecting at least one plant having the desired phenotype. 67 figs.

  3. ORNL researchers improve soil carbon cycling models | ornl.gov

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and releases carbon into the soil. Enzymes released by microbes in the soil degrade the organic matter, releasing carbon molecules, which the microbes absorb as food. Eventually,...

  4. New probe immobilizations by Lipoate-Diethalonamines or Ethylene-Glycol molecules for Capacitance DNA Chip

    E-Print Network [OSTI]

    De Micheli, Giovanni

    surfaces. Data from AFM, SPR, florescence microscopy, and capacitance measurements are used to demonstrate-of-care biosensor arrays at the patient's bed. This requirement is due to the new emerging demand for personalized therapies because therapeutic agents in tissue and blood serum are different on a patient-by-patient basis

  5. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

    E-Print Network [OSTI]

    Hudson, R L; Moore, M H

    2015-01-01

    Infrared spectroscopic observations have established the presence of hydrocarbon ices on Pluto and other TNOs, but the abundances of such molecules cannot be deduced without accurate optical constants (n, k) and reference spectra. In this paper we present our recent measurements of near- and mid-infrared optical constants for ethane (C$_2$H$_6$) and ethylene (C$_2$H$_4$) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C$_2$H$_2$), we also report new measurements of the index of refraction of each ice at 670 nm. Comparisons are made to earlier work where possible, and electronic versions of our new results are made available.

  6. Single Molecule Sensing with Carbon Nanotube Devices

    E-Print Network [OSTI]

    Collins, Philip G

    2013-01-01

    of behavior to another. Pie charts in Fig. 4 summarize theAverage rates shown in the pie chart indicate that removal

  7. INFRARED OBSERVATIONS OF VOLATILE MOLECULES IN COMET HALEBOPP

    E-Print Network [OSTI]

    Meyer-Vernet, Nicole

    ­slit spectroscopy --- of the space distribution of these species. With ISO, carbon dioxide was directly observed case the only remote­ sensing technique allowing to observe non­polar molecules such as CO 2

  8. Nanodevices for generating power from molecules and batteryless sensing

    DOE Patents [OSTI]

    Wang, Yinmin; Wang, Xianying; Hamza, Alex V.

    2014-07-15

    A nanoconverter or nanosensor is disclosed capable of directly generating electricity through physisorption interactions with molecules that are dipole containing organic species in a molecule interaction zone. High surface-to-volume ratio semiconductor nanowires or nanotubes (such as ZnO, silicon, carbon, etc.) are grown either aligned or randomly-aligned on a substrate. Epoxy or other nonconductive polymers are used to seal portions of the nanowires or nanotubes to create molecule noninteraction zones. By correlating certain molecule species to voltages generated, a nanosensor may quickly identify which species is detected. Nanoconverters in a series parallel arrangement may be constructed in planar, stacked, or rolled arrays to supply power to nano- and micro-devices without use of external batteries. In some cases breath, from human or other life forms, contain sufficient molecules to power a nanoconverter. A membrane permeable to certain molecules around the molecule interaction zone increases specific molecule nanosensor selectivity response.

  9. Soot particle size measurements in laminar premixed ethylene flames with laser-induced incandescence and scanning mobility particle sizer

    E-Print Network [OSTI]

    Yin, Chung-Yuan

    2009-01-01

    Size Measurements in Laminar Premixed Ethylene Flames withof soot aggregate sampled from a laminar acetyleneSize Measurements in Laminar Premixed Ethylene Flames with

  10. Detection of Ethylene Gas by Fluorescence Turn-On of a Conjugated Polymer

    E-Print Network [OSTI]

    Swager, Timothy Manning

    Ripe fruits: The fluorescence of a conjugated polymer is quenched by the presence of copper(I) moieties. Upon exposure to ethylene gas the copper complexes bind to ethylene and no longer quench the polymer fluorescence ...

  11. Phase Structure and Properties of Poly(ethylene terephthalate)/High-Density Polyethylene Based on

    E-Print Network [OSTI]

    University of Science and Technology, Shanghai 200237, People's Republic of China Received 12 June 2008 words: polyethylene; recycling; blends; poly(ethylene terephthalate) INTRODUCTION Plastics account-density polyethylene (LDPE), polypropylene (PP), Poly (ethylene terephthalate) (PET), etc. The plastic waste

  12. Modeling the selectivity of activated carbons for efficient separation of hydrogen and carbon dioxide

    E-Print Network [OSTI]

    Wu, Jianzhong

    the separation of hydrogen and carbon dioxide via adsorption in activated carbons. In the simulations, both hydrogen and carbon dioxide molecules are modeled as Lennard-Jones spheres, and the activated carbons essentially no preference over the two gases and the selectivity of carbon dioxide relative to hydrogen falls

  13. Photoelectrochemical investigation of a poly(ethylene oxide) cell

    SciTech Connect (OSTI)

    Sammells, A.F.; Ang, G.P.

    1984-03-01

    The photoelectrochemical properties of cells based on the solid polymer electrolyte (SPE) poly(ethylene oxide)/NaSCN with Na2S/S as a redox species are investigated experimentally. The preparation of the SPE is described in detail. Current/voltage curves or voltage/time are shown for cells using p-InP/SPE/conducting-glass, n-GaAs/SPE/conducting-glass, and p-InP/SPE/n-CdS structures. It is concluded that practical cells based on SPE of this type will require increases in the ionic conductivity of poly(ethylene oxide). 13 references.

  14. Cathodic disbondment resistance with reactive ethylene terpolymer blends and composite coatings

    E-Print Network [OSTI]

    Love, Corey T.

    2008-01-01

    ethylene methacrylic acid copolymers. These materials possess the desired toughness, impact resistance and adhesion for external pipeline

  15. Evolution of soot size distribution in premixed ethylene/air and ethylene/benzene/air flames: Experimental and modeling study

    SciTech Connect (OSTI)

    Echavarria, Carlos A.; Sarofim, Adel F.; Lighty, JoAnn S.; D'Anna, Andrea

    2011-01-15

    The effect of benzene concentration in the initial fuel on the evolution of soot size distribution in ethylene/air and ethylene/benzene/air flat flames was characterized by experimental measurements and model predictions of size and number concentration within the flames. Experimentally, a scanning mobility particle sizer was used to allow spatially resolved and online measurements of particle concentration and sizes in the nanometer-size range. The model couples a detailed kinetic scheme with a discrete-sectional approach to follow the transition from gas-phase to nascent particles and their coagulation to larger soot particles. The evolution of soot size distribution (experimental and modeled) in pure ethylene and ethylene flames doped with benzene showed a typical nucleation-sized (since particles do not actually nucleate in the classical sense particle inception is often used in place of nucleation) mode close to the burner surface, and a bimodal behavior at greater height above burner (HAB). However, major features were distinguished between the data sets. The growth of nucleation and agglomeration-sized particles was faster for ethylene/benzene/air flames, evidenced by the earlier presence of bimodality in these flames. The most significant changes in size distribution were attributed to an increase in benzene concentration in the initial fuel. However, these changes were more evident for high temperature flames. In agreement with the experimental data, the model also predicted the decrease of nucleation-sized particles in the postflame region for ethylene flames doped with benzene. This behavior was associated with the decrease of soot precursors after the main oxidation zone of the flames. (author)

  16. A numerical study on the effects of pressure and gravity in laminar ethylene diffusion flames

    E-Print Network [OSTI]

    Gülder, Ömer L.

    A numerical study on the effects of pressure and gravity in laminar ethylene diffusion flames Marc 26 March 2011 Keywords: High-pressure Zero-gravity Laminar ethylene diffusion flames Soot modeling were studied numeri- cally in coflow ethylene­air laminar diffusion flames between 0.5 and 5 atm

  17. A numerical study on the effects of pressure and gravity in laminar ethylene diffusion flames

    E-Print Network [OSTI]

    Groth, Clinton P. T.

    A numerical study on the effects of pressure and gravity in laminar ethylene diffusion flames Marc xxxx Keywords: High-pressure Zero-gravity Laminar ethylene diffusion flames Soot modeling a b s t r a c in coflow ethylene­air laminar diffusion flames between 0.5 and 5 atm. Computations were per- formed

  18. Selective adsorption of ethylene over ethane and propylene over propane in the metalorganic

    E-Print Network [OSTI]

    Selective adsorption of ethylene over ethane and propylene over propane in the metal in the energy costs associated with the cryogenic separation of ethylene­ethane and propylene­propane mixtures adsorption data for ethylene, ethane, propylene, and propane at 45, 60, and 80 C for the entire series

  19. Poly(ethylene glycol)-Modified Ligninase Enhances Pentachlorophenol

    E-Print Network [OSTI]

    Wang, Ping

    Poly(ethylene glycol)-Modified Ligninase Enhances Pentachlorophenol Biodegradation in Water-mail: ekn@ornl.gov Received 7 May 1998; accepted 5 December 1998 Abstract: Polychlorinated hydrocarbons are prevalent environmental contaminants whose rates of biodegrada- tion are limited by their minimal

  20. High ethylene to ethane processes for oxidative coupling

    DOE Patents [OSTI]

    Chafin, R.B.; Warren, B.K.

    1991-12-17

    Oxidative coupling of lower alkane to higher hydrocarbon is conducted using a catalyst comprising barium and/or strontium component and a metal oxide combustion promoter in the presence of vapor phase halogen component. High ethylene to ethane mole ratios in the product can be obtained over extended operating periods.

  1. High ethylene to ethane processes for oxidative coupling

    DOE Patents [OSTI]

    Chafin, Richard B. (Hurricane, WV); Warren, Barbara K. (Charleston, WV)

    1991-01-01

    Oxidative coupling of lower alkane to higher hydrocarbon is conducted using catalyst comprising barium and/or strontium component and a metal oxide combustion promoter in the presence of vapor phase halogen component. High ethylene to ethane mole ratios in the product can be obtained over extended operating periods.

  2. J. Phys. Chem. 1988, 92, 6179-6182 6179 TABLE 111: Relative Concentrations of Ethanes and Ethylenes in

    E-Print Network [OSTI]

    Simons, Jack

    J. Phys. Chem. 1988, 92, 6179-6182 6179 TABLE 111: Relative Concentrations of Ethanes and Ethylenes.1. By difference. other ethane and CD2CH2is,the only other ethylene, the con- tribution of these species may that ethane is the source of the ethylene since the distribution of the deuteriated ethylenes

  3. [Transition metal mediated transformations of small molecules

    SciTech Connect (OSTI)

    Sen, A.

    1992-01-01

    Work on organotransition metal chemistry, homogeneous and heterogeneous catalysis is summarized. Several cationic palladium(II) complexes with bulky phosphine or pyridine ligands were discovered that are highly selective catalysts for linear dimerization of vinyl monomers and linear polymerization of p-divinylbenzene, the reactions proceeding through a carbocationic mechanism. Our studies were continued on alternating olefin-carbon monoxide copolymers. The copolymerization reaction and reactivity of copolymers were examined. New catalytic systems for alternating copolymerization of [alpha]-olefins with CO were discovered. In the case of styrene derivatives, tactic copolymers were obtained. Poly(ethylenepyrrolediyl) derivatives were synthesized from alternating ethylene-carbon monoxide copolymer and become electronic conductors when doped with iodine. A catalytic system for direct synthesis of polyureas and polyoxamides from and diamines was also discovered. Pt metal catalyzed the oxidation of ethers, esters, and amines to carboxylic acids and the oxidation of olefins to 1,2-diols. Anaerobic and aerobic decomposition of molybdenum(VI)-oxoalkyl compounds were studied for heterogeneous oxidation of alkanes and olefins on Mo(VI)-oxide surfaces. Synthesis of polymer-trapped metal, metal oxide, and metal sulfide nanoclusters (size <1--10 nm) was studied.

  4. Process for the production of ethylene and other hydrocarbons from coal

    DOE Patents [OSTI]

    Steinberg, M.; Fallon, P.

    1984-02-15

    The subject invention comprises the steps of first reacting particulate coal with methane at a temperature in the approximate range of 500/sup 0/C to 1100/sup 0/C and at a partial pressure of methane of less than about 200 psig for a period of less than 10 seconds. More preferably, the method of the subject invention is carried out at a temperature of approximately 850/sup 0/C to 1000/sup 0/C and a pressure of 50 psig for a period of approximately 1.5 seconds. Surprisingly, it has been found that in the practice of the subject invention not only are commercially significant quantities of ethylene produced, namely yields in excess of 10% (percent carbon converted to product), along with economically significant quantities of-benzene and light oils, namely toluene and xylene, but also that there is little, if any, net consumption of methane in the reaction and possibly even a small net production. Since it is apparent that the carbonaceous solids or char remaining after the reaction is carried out may be burned to provide the necessary energy to carry out the process of the subject invention, it is apparent that the subject invention advantageously provides a method for the conversion of coal to economically significant quantities of ethylene, benzene and light oils while requiring only coal and, possibly, small amounts of make-up methane. Other objects and advantages of the subject invention will be apparent to those skilled in the art from a consideration of the attached drawings, the detailed description of the invention, and the experimental examples set forth below.

  5. ICI's Approach to Total Energy Savings on Ethylene Plants 

    E-Print Network [OSTI]

    Hindmarsh, E.; Boland, D.

    1987-01-01

    ) and the other is for the below ambient section (all streams operating at temperatures below ambient) of the plant. Ambient temperature represents a natural division between those process duties that require utility cooling through refrigeration and those... that do not. The hot and cold composite curves for the above and below ambient sections of a typical ethylene plant are shown together in Figure 2. These represent the sums of the cooling and heating duties, respectively of all the streams...

  6. NREL Produces Ethylene via Photosynthesis; Breakthrough Offers Cleaner Alternative for Transportation Fuels (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2013-08-01

    NREL scientists have demonstrated a way to produce ethylene through photosynthesis, a breakthrough that could lead to more environmentally friendly ways to produce a variety of materials, chemicals, and transportation fuels. The scientists introduced a gene into a cyanobacterium and demonstrated that the organism remains stable through at least four generations, producing ethylene gas that can be easily captured. In the laboratory, the organism, Synechocystis sp. PCC 6803, produced 720 milligrams of ethylene per liter each day.

  7. Intentional Ethylene Glycol Poisoning Increase after Media Coverage of Antifreeze Murders

    E-Print Network [OSTI]

    Morgan, Brent W; Geller, Robert J; Kazzi, Ziad

    2011-01-01

    Media Coverage of Antifreeze Murders Brent W. Morgan, MD* ‡human behavior. A sensational murder by ethylene glycol (EG)provided extensive coverage of the murder. We undertook this

  8. Cuprous-chloride-modified nanoporous alumina membranes for ethylene-ethane separation

    SciTech Connect (OSTI)

    Lin, Y.S.; Wang, Y.; Ji, W.; Higgins, R.J.

    1999-06-01

    This paper reports an attempt to synthesize a CuCl-modified {gamma}-alumina membrane for separation of ethylene from ethane. CuCl was effectively coated in the 4 nm pore {gamma}-alumina top layers of disk-shaped and tubular alumina membranes by the reservoir method. Permeation of a single gas and binary mixture of ethylene and ethane was measured to characterize separation properties of the modified membranes. Pure ethylene permeance of the CuCl-modified membrane is 10--40% lower than that predicted from the pure ethane permeance by the Knudsen theory. This result is explained by a model based on the adsorbed layer of ethylene via {pi}-complexation. Such an adsorbed layer hinders the diffusion of ethylene in the nanopores of CuCl-modified {gamma}-alumina. Multiple gas permeation measurements on the CuCl-modified membranes show a separation factor for ethylene over ethane larger than the Knudsen value. This confirms a positive contribution of the surface flow of ethylene to the permeance of ethylene in the multiple gas permeation system. A maximum separation factor for ethylene over ethane of 1.4 is obtained for the CuCl-modified membrane at 60 C.

  9. Regulating the ethylene response of a plant by modulation of F-box proteins

    DOE Patents [OSTI]

    Guo, Hongwei (Beijing, CN); Ecker, Joseph R. (Carlsbad, CA)

    2011-03-08

    The invention relates to transgenic plants having reduced sensitivity to ethylene as a result of having a recombinant nucleic acid encoding an F-box protein that interacts with a EIN3 involved in an ethylene response of plants, and a method of producing a transgenic plant with reduced ethylene sensitivity by transforming the plant with a nucleic acid sequence encoding an F-box protein. The inventions also relates to methods of altering the ethylene response in a plant by modulating the activity or expression of an F-box protein.

  10. Multicolor Bound Soliton Molecule

    E-Print Network [OSTI]

    Luo, Rui; Lin, Qiang

    2015-01-01

    We show a new class of bound soliton molecule that exists in a parametrically driven nonlinear optical cavity with appropriate dispersion characteristics. The composed solitons exhibit distinctive colors but coincide in time and share a common phase, bound together via strong inter-soliton four-wave mixing and Cherenkov radiation. The multicolor bound soliton molecule shows intriguing spectral locking characteristics and remarkable capability of spectrum management to tailor soliton frequencies, which may open up a great avenue towards versatile generation and manipulation of multi-octave spanning phase-locked Kerr frequency combs, with great potential for applications in frequency metrology, optical frequency synthesis, and spectroscopy.

  11. PIERS ONLINE, VOL. 5, NO. 7, 2009 637 Ventilation Efficiency and Carbon Dioxide (CO2) Concentration

    E-Print Network [OSTI]

    Halgamuge, Malka N.

    PIERS ONLINE, VOL. 5, NO. 7, 2009 637 Ventilation Efficiency and Carbon Dioxide (CO2) Concentration complex organic molecules being broken down to simpler molecules, such as carbon dioxide and water. Carbon dioxide waste is removed from the body through respiration. Carbon dioxide content in fresh air

  12. Poly(ethylene oxide) functionalization (Patent) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTech ConnectSpeeding accessusers' guide.representationComplex Provides aPoly(ethylene

  13. Single Molecule Junctions: Probing Contact Chemistry and Fundamental Circuit Laws

    SciTech Connect (OSTI)

    Hybertsen M. S.

    2013-04-11

    By exploiting selective link chemistry, formation of single molecule junctions with reproducible conductance has become established. Systematic studies reveal the structure-conductance relationships for diverse molecules. I will draw on experiments from my collaborators at Columbia University, atomic-scale calculations and theory to describe progress in two areas. First, I will describe a novel route to form single molecule junctions, based on SnMe3 terminated molecules, in which gold directly bonds to carbon in the molecule backbone resulting in near ideal contact resistance [1]. Second, comparison of the conductance of junctions formed with molecular species containing either one backbone or two backbones in parallel allows demonstration of the role of quantum interference in the conductance superposition law at the molecular scale [2].

  14. Lithium Ethylene Dicarbonate Identified as the Primary Product ofChemical and Electrochemical Reduction of EC in EC:EMC/1.2M LiPF6Electrolyte

    SciTech Connect (OSTI)

    Zhuang, Guorong V.; Xu, Kang; Yang, Hui; Jow, T. Richard; RossJr., Philip N.

    2005-05-11

    Lithium ethylene dicarbonate (CH2OCO2Li)2 was chemically synthesized and its Fourier Transform Infrared (FTIR) spectrum was obtained and compared with that of surface films formed on Ni after cyclic voltammetry (CV) in 1.2M lithium hexafluorophosphate(LiPF6)/ethylene carbonate (EC): ethyl methyl carbonate (EMC) (3:7, w/w) electrolyte and on metallic lithium cleaved in-situ in the same electrolyte. By comparison of IR experimental spectra with that of the synthesized compound, we established that the title compound is the predominant surface species in both instances. Detailed analysis of the IR spectrum utilizing quantum chemical (Hartree-Fock) calculations indicates that intermolecular association through O...Li...O interactions is very important in this compound. It is likely that the title compound in passivation layer has a highly associated structure, but the exact intermolecular conformation could not be established based on analysis of the IR spectrum.

  15. Molecular jet growth of carbon nanotubes and dense vertically aligned nanotube arrays

    DOE Patents [OSTI]

    Eres, Gyula (Knoxville, TN) [Knoxville, TN

    2010-10-12

    A method of growing a carbon nanotube includes the step of impinging a beam of carbon-containing molecules onto a substrate to grow at least one carbon nanotube on the catalyst surface.

  16. Entropically Driven Partitioning of Ethylene Oxide Oligomers and Polymers in Aqueous/ Organic Biphasic Systems

    E-Print Network [OSTI]

    Loh, Watson

    Entropically Driven Partitioning of Ethylene Oxide Oligomers and Polymers in Aqueous/ Organic; In Final Form: June 19, 2002 Partitioning of ethylene oxide oligomers and polymers (PEO) in biphasic unit, smaller than hydration numbers reported in aqueous solutions. All of these findings lead

  17. Regulating the ethylene response of a plant by modulation of F-box proteins

    DOE Patents [OSTI]

    Guo, Hongwei [Beijing, CN; Ecker, Joseph R [Carlsbad, CA

    2014-01-07

    The relationship between F-box proteins and proteins invovled in the ethylene response in plants is described. In particular, F-box proteins may bind to proteins involved in the ethylene response and target them for degradation by the ubiquitin/proteasome pathway. The transcription factor EIN3 is a key transcription factor mediating ethylne-regulated gene expression and morphological responses. EIN3 is degraded through a ubiquitin/proteasome pathway mediated by F-box proteins EBF1 and EBF2. The link between F-box proteins and the ethylene response is a key step in modulating or regulating the response of a plant to ethylene. Described herein are transgenic plants having an altered sensitivity to ethylene, and methods for making transgenic plant haing an althered sensitivity to ethylene by modulating the level of activity of F-box proteins. Methods of altering the ethylene response in a plant by modulating the activity or expression of an F-box protein are described. Also described are methods of identifying compounds that modulate the ethylene response in plants by modulating the level of F-box protein expression or activity.

  18. Regulating the ethylene response of a plant by modulation of F-box proteins

    DOE Patents [OSTI]

    Guo, Hongwei (La Jolla, CA); Ecker, Joseph R. (Carlsbad, CA)

    2010-02-02

    The invention relates to transgenic plants having reduced sensitivity to ethylene as a result of having a recombinant nucleic acid encoding a F-box protein, and a method of producing a transgenic plant with reduced ethylene sensitivity by transforming the plant with a nucleic acid sequence encoding a F-box protein.

  19. Response to Xanthomonas campestris pv. vesicatoria in Tomato Involves Regulation of Ethylene Receptor

    E-Print Network [OSTI]

    Klee, Harry J.

    Response to Xanthomonas campestris pv. vesicatoria in Tomato Involves Regulation of Ethylene ethylene's role in plant response to virulent and avirulent strains of Xanthomonas campestris pv overexpressing a wild-type NR cDNA were infected with virulent X. campestris pv. vesicatoria. Like the Nr mutant

  20. Association of hydrophobically-modified poly(ethylene glycol) with fusogenic liposomes

    E-Print Network [OSTI]

    Auguste, Debra T.

    interactions to shield liposomes by incorporating multiple hydrophobic anchoring sites on polyethylene glycolAssociation of hydrophobically-modified poly(ethylene glycol) with fusogenic liposomes Debra T, the equilibrium constant for distearoylphosphatidylethanolamine- poly(ethylene glycol) (DSPE-PEG5k) was 0.4F0

  1. Self-Assembly of Carboxylated Poly(styrene-b-ethylene-co-butylene-b-styrene) Triblock Copolymer

    E-Print Network [OSTI]

    Wu, Chi

    Self-Assembly of Carboxylated Poly(styrene-b-ethylene-co-butylene-b-styrene) Triblock Copolymer Manuscript Received June 8, 2000 ABSTRACT: Carboxylated poly(styrene-b-ethylene-co-butylene-b-styrene) (CSEBS of this balance, in the present study, we systematically in- creased the carboxylation extent of the styrene

  2. Composite Polymer Electrolytes Based on Poly(ethylene glycol) and Hydrophobic Fumed Silica: Dynamic

    E-Print Network [OSTI]

    Raghavan, Srinivasa

    Composite Polymer Electrolytes Based on Poly(ethylene glycol) and Hydrophobic Fumed Silica: Dynamic are used to probe the microstructures present in fumed silica-based composite polymer electrolytes electrolytes based on poly(ethylene oxide) (PEO).1 Solid polymer electrolytes can potentially eliminate battery

  3. Asymmetric poly(ethylene-alt-propylene)-poly(ethylene oxide) micelles: A system with starlike morphology and interactions

    SciTech Connect (OSTI)

    Laurati, M.; Stellbrink, J.; Lund, R.; Willner, L.; Richter, D. [Institut fuer Festkoerperforschung, Forschungszentrum Juelich, 52425 Juelich (Germany); Zaccarelli, E. [Dipartimento di Fisica and INFM-CRS SOFT, Universita di Roma La Sapienza, Piazza A. Moro 2, I-00185, Roma (Italy)

    2007-10-15

    We report on an experimental study of single particle properties and interactions of poly(ethylene-alt-propylene)-poly(ethylene oxide) (PEP-PEO) starlike micelles. The starlike regime is achieved by an extremely asymmetric block ratio (1:20) and the number of arms (functionality) is changed by varying the composition of the solvent (the interfacial tension). Small angle neutron scattering (SANS) data in the dilute regime can be modeled by assuming a constant density profile in the micellar core (compact core) and a starlike density profile in the corona (starlike shell). The starlike morphology of the corona is confirmed by a direct comparison with SANS measurements of dilute poly butadiene star solutions. Comparison of structure factors obtained by SANS measurements in the concentrated regime shows in addition that the interactions in the two systems are equivalent. Micellar structure factors at several packing fractions can be modeled by using the ultrasoft potential recently proposed for star polymers [Likos et al., Phys. Rev. Lett. 80, 4450 (1998)]. The experimental phase diagram of PEP-PEO micelles is quantitatively compared to theoretical expectations, finding good agreement for the location of the liquid-solid boundary and excellent agreement for the critical packing fraction where the liquid-to-bcc crystal transition takes place for f<70. The functionality, i.e., the coronal density, strongly influences the nature of the solid phase: for f<70 the system crystallizes into a bcc phase, high f>70 formation of amorphous arrested states prevents crystallization.

  4. Coulomb pairing resonances in multiple-ring aromatic molecules

    E-Print Network [OSTI]

    Huber, D L

    2015-01-01

    We present an analysis of the Coulomb pairing resonances observed in photo-double-ionization studies of CnHm aromatic molecules with multiple benzene-like rings. It is applied to naphthalene, anthracene, phenanthrene, pyrene and coronene, all of which have six-member rings, and azulene which is comprised of a five-member and a seven-member ring. There is a high energy resonance at ~ 40 eV that is found in all of the molecules cited and is associated with paired electrons localized on carbon sites on the perimeter of the molecule, each of which having two carbon sites as nearest neighbors. The low energy resonance at 10 eV, which is found only in pyrene and coronene, is attributed to the formation of paired electrons localized on arrays of interior carbon atoms that have the point symmetry of the molecule with each carbon atom having three nearest neighbors. The origin of the anomalous increase in the doubly charged to singly charged parent-ion ratio that is found above the 40 eV resonance in all of the cited ...

  5. Resistance of a Molecule

    E-Print Network [OSTI]

    Magnus Paulsson; Ferdows Zahid; Supriyo Datta

    2002-08-08

    In recent years, several experimental groups have reported measurements of the current-voltage (I-V) characteristics of individual or small numbers of molecules. Our purpose in this chapter is to provide an intuitive explanation for the observed I-V characteristics using simple models to illustrate the basic physics. In contrast to the MOSFET, whose I-V is largely dominated by classical electrostatics, the I-V characteristics of molecules is determined by a more interesting interplay between nineteenth century physics (electrostatics) and twentieth century physics (quantum transport) and it is important to do justice to both aspects. We start with a qualitative discussion of the main factors affecting the I-V characteristics of molecular conductors, using a simple toy model to illustrate their role. Including the effects of: (1) Shift in the energy level due to charging effects and (2) broadening of the energy levels due to the coupling to the two contacts we obtain realistic I-V plots, even though the toy model assumes that conduction takes place independently through individual molecular levels. In general, however, the full non-equilibrium Green's function (NEGF) formalism is needed. Here, we describe the NEGF formalism as a generalized version of the one-level model. This formalism provides a convenient framework for describing quantum transport and can be used in conjunction with ab initio or semi-empirical Hamiltonians. A simple semi-empirical model for a gold wire serves to illustrate the full NEGF formalism. This example is particularly instructive because it shows the lowest possible "Resistance of a 'Molecule'" per channel.

  6. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  7. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit the followingConcentratingPortalCool Magnetic Molecules Print CertainCool

  8. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  9. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit the followingConcentratingPortalCool Magnetic Molecules PrintCool Magnetic

  10. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit the followingConcentratingPortalCool Magnetic Molecules PrintCool

  11. Introduction of ?-Complexation into Porous Aromatic Framework for Highly Selective Adsorption of Ethylene over Ethane

    SciTech Connect (OSTI)

    Li, Baiyan; Zhang, Yiming; Krishna, Rajamani; Yao, Kexin; Han, Yu; Wu, Zili; Ma, Dingxuan; Shi, Zhan; Pham, Tony; Space, Brian; Liu, Jian; Thallapally, Praveen K.; Liu, Jun; Matthew, Chrzanowski; Ma, Shengqian

    2014-06-05

    We report herein a strategy of incorporating air stable Ag(I) ions into water stable, high surface area porous organic polymer (POP) affording significant increase in ethylene uptake capacity and extremely high Qst for ethylene (over 100 kJ/mol at low ethylene load-ing) as illustrated in the context of Ag(I) ion functionalized PAF-1, PAF-1-SO3Ag. IAST calculations using single-component-isotherm data and equimolar ethylene/ethane ratio at 296 K reveal PAF-1-SO3Ag shows exceptionally high ethylene/ethane adsorption selectivi-ty (Sads: 27 to 125), far surpassing benchmark zeolite and any other MOF reported in literature. This alongside excellent water/air stability, high ethylene uptake capacity, and mild regeneration requirements make PAF-1-SO3Ag hold promise for adsorption-based eth-ylene/ethane separations, paving a way to develop Ag(I) ion function-alized POPs as a new platform for highly selective adsorption of eth-ylene over ethane.

  12. Carbon nanotube-based field ionization vacuum

    E-Print Network [OSTI]

    Jang, Daniel, M. Eng. Massachusetts Institute of Technology

    2012-01-01

    We report the development of a novel micropump architecture that uses arrays of isolated vertical carbon nanotubes (CNT) to field ionize gas particles. The ionized gas molecules are accelerated to and implanted into a ...

  13. Single-walled carbon nanotube, SWNT(2)

    E-Print Network [OSTI]

    Maruyama, Shigeo

    Technology Roadmap, Journal of the Japan Society of Mechanical Engineers, Vol. 110, No. 1067 (2007). (2 1 c-e 97 % (5) *1 *1 *2 *2 *2 *2 *2 *2 Scattering Process of Transmitted Gas Molecules through process of gas molecules on vertically aligned single-walled carbon nanotube (VA-SWNT) films

  14. Electrospun Polyaniline/Poly (ethylene oxide) Composite Nanofibers Based Gas Sensor

    E-Print Network [OSTI]

    Li, Changling

    2013-01-01

    polymer composite nanofibers ( i.e. , (+)- camphor-10-sulfonic acid (HCSA) doped polyanline PANI (conductive)conductive hosting polymers such as poly(ethylene oxide), polyvinylpyrrolidone and cellulose acetate which have been used to assist polyaniline to form composite

  15. Selective Growth of Straight Carbon Nanotubes by Low-Pressure Thermal Chemical Vapor Deposition

    E-Print Network [OSTI]

    Hasegawa, Shuji

    Selective Growth of Straight Carbon Nanotubes by Low-Pressure Thermal Chemical Vapor Deposition) were grown by low-pressure thermal chemical vapor deposition using pure ethylene. It was found preferentially bridged between Fe nanoparticles under a low pressure of 100 Pa. Moreover, utilizing this method

  16. Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide

    E-Print Network [OSTI]

    Siperstein, Flor R.

    Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide the alcohol concentration. Short-chain alcohols are found to concentrate in the surfactant layer=methylene or methyl and E=ethylene oxide with increasing alcohol concentration at all temperatures and CO2 pressures

  17. The two-electron reduction mechanism of ethylene carbonate: a quantum

    Office of Scientific and Technical Information (OSTI)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail. (Conference)FeedbackPropertiesfullyarchitectures andchemistry study. (Journal

  18. Two-electron reduction of ethylene carbonate: theoretical review of SEI

    Office of Scientific and Technical Information (OSTI)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of rare Kaon and(Conference) | SciTech(2D-CARS): simultaneous planarformation

  19. Two-electron reduction of ethylene carbonate: theoretical review of SEI

    Office of Scientific and Technical Information (OSTI)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of rare Kaon and(Conference) | SciTech(2D-CARS): simultaneous

  20. Aromatic molecules as spintronic devices

    SciTech Connect (OSTI)

    Ojeda, J. H.; Orellana, P. A.; Laroze, D.

    2014-03-14

    In this paper, we study the spin-dependent electron transport through aromatic molecular chains attached to two semi-infinite leads. We model this system taking into account different geometrical configurations which are all characterized by a tight binding Hamiltonian. Based on the Green's function approach with a Landauer formalism, we find spin-dependent transport in short aromatic molecules by applying external magnetic fields. Additionally, we find that the magnetoresistance of aromatic molecules can reach different values, which are dependent on the variations in the applied magnetic field, length of the molecules, and the interactions between the contacts and the aromatic molecule.

  1. Ethylene-Vinyl Acetate Potential Problems for Photovoltaic Packaging: Preprint

    SciTech Connect (OSTI)

    Kempe, M. D.; Jorgensen, G. J.; Terwilliger, K. M.; McMahon, T. J.; Kennedy, C. E.; Borek, T. T.

    2006-05-01

    Photovoltaic (PV) devices are typically encapsulated using ethylene-vinyl acetate (EVA) to provide mechanical support, optical coupling, electrical isolation, and protection against environmental exposure. Under exposure to atmospheric water and/or ultraviolet radiation, EVA will decompose to produce acetic acid, lowering the pH and increasing the surface corrosion rates of embedded devices. Even though acetic acid is produced at a very slow rate, it may not take much to catalyze reactions that lead to rapid module deterioration. Another consideration is that the glass transition of EVA, as measured using dynamic mechanical analysis, begins at temperatures of about ?15 C. Temperatures lower than this can be reached for extended periods of time in some climates. Because of increased moduli below the glass transition temperature, a module may be more vulnerable to damage if a mechanical load is applied by snow or wind at low temperatures. Modules using EVA should not be rated for use at such low temperatures without additional low-temperature mechanical testing beyond the scope of UL 1703.

  2. Ethylene-Vinyl Acetate Potential Problems for Photovoltaic Packaging

    SciTech Connect (OSTI)

    Kempe, M. D.; Jorgensen, G. J.; Terwilliger, K. M.; McMahon, T. J.; Kennedy, C. E.; Borek, T. T.

    2006-01-01

    Photovoltaic (PV) devices are typically encapsulated using ethylene-vinyl acetate (EVA) to provide mechanical support, optical coupling, electrical isolation, and protection against environmental exposure. Under exposure to atmospheric water and/or ultraviolet radiation, EVA will decompose to produce acetic acid, lowering the pH and increasing the surface corrosion rates of embedded devices. Even though acetic acid is produced at a very slow rate, it may not take much to catalyze reactions that lead to rapid module deterioration. Another consideration is that the glass transition of EVA, as measured using dynamic mechanical analysis, begins at temperatures of about -15 degC. Temperatures lower than this can be reached for extended periods of time in some climates. Because of increased moduli below the glass transition temperature, a module may be more vulnerable to damage if a mechanical load is applied by snow or wind at low temperatures. Modules using EVA should not be rated for use at such low temperatures without additional low-temperature mechanical testing beyond the scope of UL1703.

  3. Carbon sequestration

    E-Print Network [OSTI]

    Carbon sequestration is the process of capture and long-term storage of atmospheric carbon dioxide (CO 2).[1] Carbon sequestration describes long-term storage of carbon dioxide or other forms of carbon to either mitigate or defer global warming and avoid ...

  4. Highly Selective Adsorption of Ethylene over Ethane in a MOF Featuring the Combination of Open Metal Site and -Complexation

    SciTech Connect (OSTI)

    Zhang, Yiming; LI, Baiyan; Wu, Zili; Ma, Shengqian

    2015-01-01

    The introduction of the combination of open metal site (OMS) and -complexation into MOF has led to very high ethylene/ethane adsorption selectivity at 318K, as illustrated in the context of MIL-101-Cr-SO3Ag. The interactions with ethylene from both OMS and -complexation in MIL-101-Cr-SO3Ag have been investigated by in situ IR spectroscopic studies and computational calculations, which suggest -complexation contributes dominantly to the high ethylene/ethane adsorption selectivity.

  5. Controlling molecules with lasers and lasers with molecules

    E-Print Network [OSTI]

    Taylor, Jason Matthew, 1977-

    2007-01-01

    I investigate quantum control of spin in molecules using shaped ultrafast lasers and the dynamics of those lasers when their cavities are modified to include programmable molecular masks. The ability to control quantum ...

  6. Quantum transport through aromatic molecules

    SciTech Connect (OSTI)

    Ojeda, J. H.; Rey-González, R. R.; Laroze, D.

    2013-12-07

    In this paper, we study the electronic transport properties through aromatic molecules connected to two semi-infinite leads. The molecules are in different geometrical configurations including arrays. Using a nearest neighbor tight-binding approach, the transport properties are analyzed into a Green's function technique within a real-space renormalization scheme. We calculate the transmission probability and the Current-Voltage characteristics as a function of a molecule-leads coupling parameter. Our results show different transport regimes for these systems, exhibiting metal-semiconductor-insulator transitions and the possibility to employ them in molecular devices.

  7. [Transition metal mediated transformations of small molecules]. Progress report

    SciTech Connect (OSTI)

    Sen, A.

    1992-10-01

    Work on organotransition metal chemistry, homogeneous and heterogeneous catalysis is summarized. Several cationic palladium(II) complexes with bulky phosphine or pyridine ligands were discovered that are highly selective catalysts for linear dimerization of vinyl monomers and linear polymerization of p-divinylbenzene, the reactions proceeding through a carbocationic mechanism. Our studies were continued on alternating olefin-carbon monoxide copolymers. The copolymerization reaction and reactivity of copolymers were examined. New catalytic systems for alternating copolymerization of {alpha}-olefins with CO were discovered. In the case of styrene derivatives, tactic copolymers were obtained. Poly(ethylenepyrrolediyl) derivatives were synthesized from alternating ethylene-carbon monoxide copolymer and become electronic conductors when doped with iodine. A catalytic system for direct synthesis of polyureas and polyoxamides from and diamines was also discovered. Pt metal catalyzed the oxidation of ethers, esters, and amines to carboxylic acids and the oxidation of olefins to 1,2-diols. Anaerobic and aerobic decomposition of molybdenum(VI)-oxoalkyl compounds were studied for heterogeneous oxidation of alkanes and olefins on Mo(VI)-oxide surfaces. Synthesis of polymer-trapped metal, metal oxide, and metal sulfide nanoclusters (size <1--10 nm) was studied.

  8. Natural materials for carbon capture.

    SciTech Connect (OSTI)

    Myshakin, Evgeniy M.; Romanov, Vyacheslav N.; Cygan, Randall Timothy

    2010-11-01

    Naturally occurring clay minerals provide a distinctive material for carbon capture and carbon dioxide sequestration. Swelling clay minerals, such as the smectite variety, possess an aluminosilicate structure that is controlled by low-charge layers that readily expand to accommodate water molecules and, potentially, carbon dioxide. Recent experimental studies have demonstrated the efficacy of intercalating carbon dioxide in the interlayer of layered clays but little is known about the molecular mechanisms of the process and the extent of carbon capture as a function of clay charge and structure. A series of molecular dynamics simulations and vibrational analyses have been completed to assess the molecular interactions associated with incorporation of CO2 in the interlayer of montmorillonite clay and to help validate the models with experimental observation.

  9. Molecular biomechanics of collagen molecules

    E-Print Network [OSTI]

    Chang, Shu-Wei

    Collagenous tissues, made of collagen molecules, such as tendon and bone, are intriguing materials that have the ability to respond to mechanical forces by altering their structures from the molecular level up, and convert ...

  10. Carbon Dioxide in Exoplanetary Atmospheres: Rarely Dominant Compared to Carbon Monoxide and Water

    E-Print Network [OSTI]

    Heng, Kevin

    2015-01-01

    We present a comprehensive study of the abundance of carbon dioxide in exoplanetary atmospheres. We construct analytical models of systems in chemical equilibrium that include carbon monoxide, carbon dioxide, water, methane and acetylene and relate the equilibrium constants of the chemical reactions to temperature and pressure via the tabulated Gibbs free energies. We prove that such chemical systems may be described by a quintic equation for the mixing ratio of methane. By examining the abundances of these molecules across a broad range of temperatures (spanning equilibrium temperatures from 600 to 2500 K), pressures (via temperature-pressure profiles that explore albedo and opacity variations) and carbon-to-oxygen ratios (from 0.1 to 100), we conclude that carbon dioxide is subdominant compared to carbon monoxide and water. Atmospheric mixing does not alter this conclusion if carbon dioxide is subdominant everywhere in the atmosphere. Carbon dioxide and carbon monoxide may attain comparable abundances if th...

  11. Carbon Smackdown: Carbon Capture

    SciTech Connect (OSTI)

    Jeffrey Long

    2010-07-12

    In this July 9, 2010 Berkeley Lab summer lecture, Lab scientists Jeff Long of the Materials Sciences and Nancy Brown of the Environmental Energy Technologies Division discuss their efforts to fight climate change by capturing carbon from the flue gas of power plants, as well as directly from the air

  12. Carbon Smackdown: Carbon Capture

    ScienceCinema (OSTI)

    Jeffrey Long

    2010-09-01

    In this July 9, 2010 Berkeley Lab summer lecture, Lab scientists Jeff Long of the Materials Sciences and Nancy Brown of the Environmental Energy Technologies Division discuss their efforts to fight climate change by capturing carbon from the flue gas of power plants, as well as directly from the air

  13. Enzyme-Coated Carbon Nanotubes as Single-Molecule Biosensors

    E-Print Network [OSTI]

    Dekker, Cees

    with electron-beam lithography. The lowest device resistance that we observed was 25 k and the highest mobility studies and opens the way to biomolecular diagnostics. The unique electrical properties of single

  14. Preface for small-molecule activation: Carbon-containing fuels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fujita, Etsuko; Goldman, Alan S.

    2015-06-01

    For millennia, human transportation was fueled largely through the consumption of biomass (by humans or domestic animals) and to a lesser extent by wind. The 19th century saw a major shift to coal-fueled transportation, with trains and ships powered by steam engines. A second major shift in the fueling of transportation occurred in the 20th century, this time to petroleum. Thus, this transition was not driven by the cost or ease of obtaining energy from oil wells vs. coal mines – indeed, the cost of petroleum has always been higher than coal on a per-unit-energy basis – but rather bymore »the tremendous technical advantages of powering engines with liquids, specifically liquid hydrocarbons.« less

  15. Preface for small-molecule activation: Carbon-containing fuels

    SciTech Connect (OSTI)

    Fujita, Etsuko; Goldman, Alan S.

    2015-06-01

    For millennia, human transportation was fueled largely through the consumption of biomass (by humans or domestic animals) and to a lesser extent by wind. The 19th century saw a major shift to coal-fueled transportation, with trains and ships powered by steam engines. A second major shift in the fueling of transportation occurred in the 20th century, this time to petroleum. Thus, this transition was not driven by the cost or ease of obtaining energy from oil wells vs. coal mines – indeed, the cost of petroleum has always been higher than coal on a per-unit-energy basis – but rather by the tremendous technical advantages of powering engines with liquids, specifically liquid hydrocarbons.

  16. Process for the production of ethylene and other hydrocarbons from coal

    SciTech Connect (OSTI)

    Steinberg, M.; Fallon, P.

    1982-02-16

    A process is claimed for the production of substantial amounts of ethylene and other hydrocarbon compounds, such as benzene from coal. Coal is reacted with methane at a temperature in the approximate range of 500/sup 0/C to 1100/sup 0/C at a partial pressure less than about 200 psig for a period of less than 10 seconds, and preferably at a temperature of approximately 850/sup 0/C, and a partial pressure of 50 psig for a period of approximately 2 seconds. Ethylene and other hydrocarbon compounds may be separated from the product stream so produced, and the methane recycled for further production of ethylene. In another embodiment, other compounds produced, such as by-product tars, may be burned to heat the recycled methane.

  17. Asia/Pacific ethylene capacity to more than double by 2000

    SciTech Connect (OSTI)

    1995-05-08

    The tremendous growth of Asia`s petrochemical industry is expected to continue into the next century. This rapid expansion has redirected many Asian nations` energy resources to the petrochemical industry, according to an advisory report by Ronald E. Hagen of the East-West Center, Honolulu. Petrochemical producers throughout the region are planning to build a number of new, world-scale ethylene plants, and expand and upgrade existing facilities. Feedstocks used to produce ethylene include: ethane, LPG, naphtha, kerosene, gas oil, and ethanol. Traditionally, usage of ethanol and kerosene in the region has been small, and gas oil usage is centered mainly in China. Information is listed and discussed for ethylene capacity through 2000 on a country-by-country basis, along with the feedstocks used by each plant.

  18. Effect of nano-fibers on the stress-strain behavior of semi-crystalline poly(ethylene terephthalate) at different strain rates

    E-Print Network [OSTI]

    Cohen, Ellann

    2008-01-01

    Uniaxial compression tests were performed on amorphous poly(ethylene terephthalate) (PET), amorphous poly(ethylene terephthalate)- glycol (PETG), semi-crystalline PET, and semicrystalline PET with various amounts of ...

  19. Quasielastic electron scattering from methane, methane-d4, methane-d2, ethylene, and 2-methylpropane

    E-Print Network [OSTI]

    Hitchcock, Adam P.

    Quasielastic electron scattering from methane, methane-d4, methane-d2, ethylene, and 2-methylpropane, ethylene, methane, and two isotopically substituted methanes, CH2D2 and CD4, at a momentum constituent. For example, Fig. 1 of Ref. 2 shows that, for gaseous methane, above a certain momentum transfer

  20. Inkjet printing of nanodiamond suspensions in ethylene glycol for CVD growth of patterned diamond structures and practical applications

    E-Print Network [OSTI]

    Wilamowski, Bogdan Maciej

    Inkjet printing of nanodiamond suspensions in ethylene glycol for CVD growth of patterned diamond Available online 26 October 2008 Keywords: Inkjet Printing Diamond Nanodiamond Patterns Fabrication on a rigid or flexible substrate. In this work, nanodiamond suspensions in ethylene glycol were used as inks

  1. 350 Biophysical Journal Volume 84 January 2003 350355 Osmotic Properties of Poly(Ethylene Glycols): Quantitative Features

    E-Print Network [OSTI]

    Podgornik, Rudolf

    350 Biophysical Journal Volume 84 January 2003 350­355 Osmotic Properties of Poly(Ethylene Glycols the intermembrane distance versus applied osmotic stress data of Kenworthy et al. for poly(ethylene glycol, in a bulk solution of equivalent monomer density, the polymer osmotic pressure is independent of polymer

  2. "Brush-First" Method for the Parallel Synthesis of Photocleavable, Nitroxide-Labeled Poly(ethylene glycol) Star Polymers

    E-Print Network [OSTI]

    Turro, Nicholas J.

    (ethylene glycol) Star Polymers Jenny Liu,,# Alan O. Burts,,# Yongjun Li, Aleksandr V. Zhukhovitskiy, M. Francesca-pot synthesis of core-photocleavable, poly(norbornene)-co-poly(ethylene gly- col) (PEG) brush-arm star polymers (BASPs) via a route that combines the "graft-through" and "arm-first" methodologies for brush polymer

  3. Determination of the structure of disordered overlayers of ethylene on clean and hydrogen-covered Pd111

    E-Print Network [OSTI]

    Saldin, Dilano

    Determination of the structure of disordered overlayers of ethylene on clean and hydrogen. The structure of a disordered overlayer of ethylene on hydrogen-covered Pdð111� at 80 K is also measured using, morphology, roughness, and topography; Chemisorption; Palladium; Alkenes 1. Introduction The surface

  4. Process for the production of ethylene and other hydrocarbons from coal

    DOE Patents [OSTI]

    Steinberg, Meyer (Huntington Station, NY); Fallon, Peter (East Moriches, NY)

    1986-01-01

    A process for the production of economically significant amounts of ethyl and other hydrocarbon compounds, such as benzene, from coal is disclosed wherein coal is reacted with methane at a temperature in the approximate range of 500.degree. C. to 1100.degree. C. at a partial pressure less than about 200 psig for a period of less than 10 seconds. Ethylene and other hydrocarbon compounds may be separated from the product stream so produced, and the methane recycled for further production of ethylene. In another embodiment, other compounds produced, such as by-product tars, may be burned to heat the recycled methane.

  5. Molecular Orientation and Relaxation of Poly(ethylene terephthalate) by Polarization Modulation Infrared Spectroscopy

    E-Print Network [OSTI]

    Pezolet, Michel

    (ethylene terephthalate) (PET) is induced during its processing via fiber spinning or blow molding. This polymer can crystals. Finally, shrinkage experiments on oriented PET have demonstrated that, beyond a certain degree of orientation, shrinkage is hindered due to the development of crystallinity.8,9 To investigate the orientation

  6. RESEARCH PAPER ABA-and ethylene-mediated responses in osmotically

    E-Print Network [OSTI]

    Málaga, Universidad de

    RESEARCH PAPER ABA- and ethylene-mediated responses in osmotically stressed tomato are regulated being involved in growth inhibition. The tss2 tomato mutant, which is hypersensitive to NaCl and osmotic hypersensitive to osmotic stress, but in contrast to tss2, shows decreased sensitivity to ABA. Surprisingly

  7. Microwave Enhanced Direct Cracking of Hydrocarbon Feedstock for Energy Efficient Production of Ethylene and Propylene.

    SciTech Connect (OSTI)

    Shulman, Holly; Fall, Morgana; Wagner, Eric; Bowlin, Ricardo

    2012-02-13

    This project demonstrated microwave cracking of ethane with good product conversion and ethylene selectivity, with a short residence time ({approx}0.001 sec). The laboratory scale equipment was designed and built, along with concept designs for larger scale implementation. The system was operated below atmospheric pressures, in the range of 15-55 torr, with argon as a carrier gas. The measured products included hydrogen, methane, acetylene, and ethylene. The results followed similar trends to those predicted by the modeling software SPYRO{reg_sign}, with the exception that the microwave appeared to produce slightly lower amounts of ethylene and methane, although enhanced analytical analysis should reduce the difference. Continued testing will be required to verify these results and quantify the energy consumption of microwave vs. conventional. The microwave cracking process is an attractive option due to the possibility of selectively heating the reaction volume rather than the reactor walls, which may allow novel reactor designs that result in more efficient production of ethylene. Supplemental studies are needed to continue the laboratory testing and refine processing parameters.

  8. Stochastic model of lithium ion conduction in poly,,ethylene oxide... L. Gitelman,1

    E-Print Network [OSTI]

    Averbuch, Amir

    Stochastic model of lithium ion conduction in poly,,ethylene oxide... L. Gitelman,1 A. Averbuch,2,a. We calculate the energy of configurations of one or two lithium ions in the loop and derive developed a model of lithium ion conduction in dilute and concentrated polymer electrolytes LiI:P EO n 3 n

  9. Previous Article: Carbon Nanotubes Coated in Bee Venom

    E-Print Network [OSTI]

    Ruina, Andy L.

    Previous Article: Carbon Nanotubes Coated in Bee Venom Can Detect Even a Single Molecule just a nickel's worth of electricity. The robot's previous record, set in July of last year, was just

  10. Energy Carrier Transport In Surface-Modified Carbon Nanotubes 

    E-Print Network [OSTI]

    Ryu, Yeontack

    2012-11-30

    of organic molecules or inorganic nanoparticles, debundling of nanotubes by dispersing agents, and microwave irradiation. Because carbon nanotubes have unique carrier transport characteristics along a sheet of graphite in a cylindrical shape, the properties...

  11. Water-soluble carbon nanotube compositions for drug delivery and medicinal applications

    DOE Patents [OSTI]

    Tour, James M.; Lucente-Schultz, Rebecca; Leonard, Ashley; Kosynkin, Dmitry V.; Price, Brandi Katherine; Hudson, Jared L.; Conyers, Jr., Jodie L.; Moore, Valerie C.; Casscells, S. Ward; Myers, Jeffrey N.; Milas, Zvonimir L.; Mason, Kathy A.; Milas, Luka

    2014-07-22

    Compositions comprising a plurality of functionalized carbon nanotubes and at least one type of payload molecule are provided herein. The compositions are soluble in water and PBS in some embodiments. In certain embodiments, the payload molecules are insoluble in water. Methods are described for making the compositions and administering the compositions. An extended release formulation for paclitaxel utilizing functionalized carbon nanotubes is also described.

  12. Carbon-Fuelled Future

    SciTech Connect (OSTI)

    Appel, Aaron M.

    2014-09-12

    Whether due to changes in policy or consumption of available fossil fuels, alternative sources of energy will be required, especially given the rising global energy demand. However, one of the main factors limiting the widespread utilization of renewable energy, such as wind, solar, wave or geothermal, is our ability to store energy. Storage of energy from carbon-neutral sources, such as electricity from solar or wind, can be accomplished through many routes. One approach is to store energy in the form of chemical bonds, as fuels. The conversion of low-energy compounds, such as water and carbon dioxide, to higher energy molecules, such as hydrogen or carbon-based fuels, enables the storage of carbon-neutral energy on a very large scale. The author¹s work in this area is supported by the US Department of Energy Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  13. Ag(I) Ion Functionalized Porous Organic Polymers As a New Platform for Highly Selective Adsorption of Ethylene over Ethane

    SciTech Connect (OSTI)

    LI, Baiyan; Zhang, Yiming; Ma, Dingxuan; Wu, Zili; Ma, Shengqian

    2014-01-01

    We report herein a strategy of incorporating air stable Ag(I) ions into water stable, high surface area porous organic polymer (POP) affording significant increase in ethylene uptake capacity and extremely high Qst for ethylene (over 100 kJ/mol at low ethylene load-ing) as illustrated in the context of Ag(I) ion functionalized PAF-1, PAF-1-SO3Ag. IAST calculations using single-component-isotherm data and equimolar ethylene/ethane ratio at 296 K reveal PAF-1-SO3Ag shows exceptionally high ethylene/ethane adsorption selectivi-ty (Sads: 27 to 125), far surpassing benchmark zeolite and any other MOF reported in literature. This alongside excellent water/air stability, high ethylene uptake capacity, and mild regeneration requirements make PAF-1-SO3Ag hold promise for adsorption-based eth-ylene/ethane separations, paving a way to develop Ag(I) ion function-alized POPs as a new platform for highly selective adsorption of eth-ylene over ethane.

  14. Structural and mechanistic studies into the copolymerization of carbon dioxide and epoxides catalyzed by chromium salen complexes 

    E-Print Network [OSTI]

    Mackiewicz, Ryan Michael

    2006-08-16

    . For over a decade now the Darensbourg Research Laboratories have focused on utilizing another simple molecule: carbon dioxide. Carbon dioxide is a cheap, inert, nontoxic starting material that appears to be an ideal monomer. Although simplistic, CO2 is also...

  15. Gas-Surface Energy Exchange in Collisions of Helium Atoms with Aligned Single-Walled Carbon

    E-Print Network [OSTI]

    Maruyama, Shigeo

    1 Gas-Surface Energy Exchange in Collisions of Helium Atoms with Aligned Single-Walled Carbon #12;2 ABSTRACT Since gas flows in micro/nano devices are dominated by the interaction of gas molecules accommodation of gas molecules on surfaces. The scattering of gas molecules on quartz surfaces covered with VA

  16. A combined crossed-beam, ab initio, and RiceRamspergerKassel Marcus investigation of the reaction of carbon atoms C,,3

    E-Print Network [OSTI]

    Kaiser, Ralf I.

    as in oxygen-poor combustion flames. © 2002 American Institute of Physics. DOI: 10.1063/1.1418744 I of carbon stars,1 hydrocarbon-rich planetary atmospheres,2 combustion processes,3 and environmental science. Benzene has been detected in oxygen-poor methane, ethane, ethylene, propane, and n-butane flames,4 and has

  17. Association Behavior of Biotinylated and Non-Biotinylated PolyEthylene Oxide-b-Poly(2-(Diethylamino)Ethyl Methacrylate)

    E-Print Network [OSTI]

    Tan, J. F.

    Biotinylated and non-biotinylated copolymers of ethylene oxide (EO) and 2-(diethylamino)ethyl methacrylate (DEAEMA) were synthesized by the atom transfer radical polymerization technique (ATRP). The chemical compositions ...

  18. Soot particle size measurements in laminar premixed ethylene flames with laser-induced incandescence and scanning mobility particle sizer

    E-Print Network [OSTI]

    Yin, Chung-Yuan

    2009-01-01

    Methane, Propane, and Ethylene Diffusion Flames,” CombustionPropane Diffusion Flames,” Applied Optics 40 (15): 2443-2452 (2001) Haynes BS, Wagner HG, “Soot Formation,” Progress in Energy and Combustion

  19. Caspr2 : possible synaptogenic cell adhesion molecule

    E-Print Network [OSTI]

    Do, Trinh Thuy

    2011-01-01

    T. 2002. SynCAM, a Synaptic Adhesion Molecule That DrivesPSD-95-interacting adhesion molecules regulate excitatorycode for trans-synaptic cell adhesion mediated by binding of

  20. Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation

    E-Print Network [OSTI]

    Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation S.J.V. Frankland *, D hydrogen in individual single-shell carbon nanotubes and nanotube ropes using a semiclassical model. The calculations predict that isolated hydrogen molecules inside of nanotubes have a Raman frequency that increases

  1. Effect of under-inhibition with methanol and ethylene glycol on the hydrate control process

    SciTech Connect (OSTI)

    Yousif, M.H.

    1996-12-31

    Hydrate control can be achieved by chemical injection. Currently, methanol and ethylene glycol are the most widely used inhibitors in offshore hydrate control operations. To achieve effective hydrate inhibition, a sufficient amount of inhibitor must be injected to shift the thermodynamic equilibrium condition for hydrate formation outside the pipeline operating pressure and temperature. Recently published field experiments showed that hydrate blockages form more readily in under-inhibited systems than in systems completely without inhibitor. A laboratory study is conducted to determine the effect of low concentration (1--5wt%) methanol and ethylene glycol on the hydrate formation process. The results show that, although these chemicals are effective hydrate inhibitors when added in sufficient quantities, they actually enhance the rate of hydrate formation when added at low concentrations to the water. Furthermore, the presence of these chemicals seems to affect the size of the forming hydrate particles.

  2. Effect of Vinylene Carbonate on Graphite Anode Cycling Efficiency

    SciTech Connect (OSTI)

    Ridgway, Paul; Zheng, Honghe; Liu, Gao; Song, Xiangun; Ross, Philip; Battaglia, Vincent

    2009-05-05

    Vinylene Carbonate (VC) was added to the electrolyte in graphite-lithium half-cells. We report its effect on the coulombic efficiency (as capacity shift) of graphite electrodes under various formation cycling conditions. Cyclic voltammetry on glassy carbon showed that VC passivates the electrode against electrolyte reduction. The dQ/dV plots of the first lithiation of the graphite suggest that VC alters the SEI layer, and that by varying the cell formation rate, the initial ratio of ethylene carbonate to VC in the SEI layer can be controlled. VC was found to decrease first cycle efficiency and reversible capacity (in ongoing cycling) when used to excess. However, experiments with VC additive used with various formation rates did not show any decrease in capacity shift.

  3. In situ Formation of Highly Conducting Covalent Au-C Contacts for Single-Molecule Junctions

    SciTech Connect (OSTI)

    Cheng, Z.L.; Hybertsen, M.; Skouta, R.; Vazquez, H.; Widawsky, J.R.; Schneebeli, S.; Chen, W.; Breslow, R.; Venkataraman, L.

    2011-06-01

    Charge transport across metal-molecule interfaces has an important role in organic electronics. Typically, chemical link groups such as thiols or amines are used to bind organic molecules to metal electrodes in single-molecule circuits, with these groups controlling both the physical structure and the electronic coupling at the interface. Direct metal-carbon coupling has been shown through C60, benzene and {pi}-stacked benzene but ideally the carbon backbone of the molecule should be covalently bonded to the electrode without intervening link groups. Here, we demonstrate a method to create junctions with such contacts. Trimethyl tin (SnMe{sub 3})-terminated polymethylene chains are used to form single-molecule junctions with a break-junction technique. Gold atoms at the electrode displace the SnMe{sub 3} linkers, leading to the formation of direct Au-C bonded single-molecule junctions with a conductance that is {approx}100 times larger than analogous alkanes with most other terminations. The conductance of these Au-C bonded alkanes decreases exponentially with molecular length, with a decay constant of 0.97 per methylene, consistent with a non-resonant transport mechanism. Control experiments and ab initio calculations show that high conductances are achieved because a covalent Au-C sigma ({sigma}) bond is formed. This offers a new method for making reproducible and highly conducting metal-organic contacts.

  4. Does water dope carbon nanotubes?

    SciTech Connect (OSTI)

    Bell, Robert A.; Payne, Michael C.; Mostofi, Arash A.

    2014-10-28

    We calculate the long-range perturbation to the electronic charge density of carbon nanotubes (CNTs) as a result of the physisorption of a water molecule. We find that the dominant effect is a charge redistribution in the CNT due to polarisation caused by the dipole moment of the water molecule. The charge redistribution is found to occur over a length-scale greater than 30 Å, highlighting the need for large-scale simulations. By comparing our fully first-principles calculations to ones in which the perturbation due to a water molecule is treated using a classical electrostatic model, we estimate that the charge transfer between CNT and water is negligible (no more than 10{sup ?4}?e per water molecule). We therefore conclude that water does not significantly dope CNTs, a conclusion that is consistent with the poor alignment of the relevant energy levels of the water molecule and CNT. Previous calculations that suggest water n-dopes CNTs are likely due to the misinterpretation of Mulliken charge partitioning in small supercells.

  5. Thermodynamics of Water Entry in Hydrophobic Channels of Carbon Nanotubes

    E-Print Network [OSTI]

    Hemant Kumar; Biswaroop Mukherjee; Shiang-Tai Lin Chandan Dasgupta; A. K. Sood; Prabal K. Maiti

    2011-08-19

    Experiments and computer simulations demonstrate that water spontaneously fills the hydrophobic cavity of a carbon nanotube. To gain a quantitative thermody- namic understanding of this phenomenon, we use the recently developed Two Phase Thermodynamics (2PT) method to compute translational and rotational entropies of confined water molecules inside single-walled carbon nanotubes and show that the increase in energy of a water molecule inside the nanotube is compensated by the gain in its rotational entropy. The confined water is in equilibrium with the bulk wa- ter and the Helmholtz free energy per water molecule of confined water is the same as that in the bulk within the accuracy of the simulation results. A comparison of translational and rotational spectra of water molecules confined in carbon nanotubes with that of bulk water shows significant shifts in the positions of the spectral peaks that are directly related to the tube radius.

  6. Total Synthesis of (+)-Aspicilin. The Naked Carbon Skeleton Strategy vs the Bioorganic Approach

    E-Print Network [OSTI]

    Keinan, Ehud

    Total Synthesis of (+)-Aspicilin. The Naked Carbon Skeleton Strategy vs the Bioorganic Approach August 1, 1996X The advantages of the "naked carbon skeleton" strategy in the total synthesis strategy. The easy preparation of the nonfunctionalized ("naked") carbon skeleton of the target molecule

  7. Molecular Dynamics Simulation of Nucleation Process of Single-Walled Carbon Nanotubes

    E-Print Network [OSTI]

    Maruyama, Shigeo

    Molecular Dynamics Simulation of Nucleation Process of Single-Walled Carbon Nanotubes YASUSHI SHIBUTA, SHIGEO MARUYAMA Nucleation process of single-walled carbon nanotubes by the catalytic chemical with randomly distributed carbon-source molecules and a nickel cluster to investigate the metal-catalyzed growth

  8. DOI: 10.1002/cphc.200600390 Identification of the D3h Isomer of Carbon

    E-Print Network [OSTI]

    Kaiser, Ralf I.

    -bearing molecules such as ozone or carbon dioxide, ionizing radiation from the solar wind can liberate oxygen atoms enrichment of stratospheric carbon dioxide.[1­4] In view of radiation-induced degradation of oxygen.[17] However, despite the importance of the carbon trioxide isomers in atmospheric chemistry, to date

  9. Electrorheological crystallization of proteins and other molecules

    DOE Patents [OSTI]

    Craig, George D. (Lafayette, CA); Rupp, Bernhard (Dublin, CA)

    1996-01-01

    An electrorheological crystalline mass of a molecule is formed by dispersing the molecule in a dispersion fluid and subjecting the molecule dispersion to a uniform electrical field for a period of time during which time an electrorheological crystalline mass is formed. Molecules that may be used to form an electrorheological crystalline mass include any organic or inorganic molecule which has a permanent dipole and/or which is capable of becoming an induced dipole in the presence of an electric field. The molecules used to form the electrorheological crystalline mass are preferably macromolecules, such as biomolecules, such as proteins, nucleic acids, carbohydrates, lipoproteins and viruses. Molecules are crystallized by a method in which an electric field is maintained for a period of time after the electrorheological crystalline mass has formed during which time at least some of the molecules making up the electrorheological crystalline mass form a crystal lattice. The three dimensional structure of a molecule is determined by a method in which an electrorheological crystalline mass of the molecule is formed, an x-ray diffraction pattern of the electrorheological crystalline mass is obtained and the three dimensional structure of the molecule is calculated from the x-ray diffraction pattern.

  10. Multifunctional hyper-structured molecules

    SciTech Connect (OSTI)

    Wada, T.; Zhang, Y.; Aoyama, T.; Kubo, Y.; Sasabe, H.

    1998-07-01

    To fill the gap between molecular design and the architecture of three-dimensional functional structures, the authors propose novel hyper-structured molecules (HSMs) based on well-defined and topologically controlled molecular systems. To this end they have developed carbazole dendrimers, trimers, cyclic oligomers and chromogenic calix[4]arenes as HSMs. Photorefractivity was selected as the primary target function of these HSMs. Oligomers developed in their laboratory exhibit intrinsic photocarrier generation, transport, electro-optic, film-forming and poling properties. These multifunctional properties allow us to demonstrate optical image processing using optical phase conjugation. The topological shapes of indoaniline-derived calix[4]arenes were studied by hyper-Rayleigh scattering. The two indoaniline moieties in calix[4]arene derivatives were pre-aligned so as to enhance the net molecular hyperpolarizability. Besides dendric oligomers, cyclic oligomers can be used as a molecular platform which allows molecular level tuning of shape, size and topology for superior opto-electronic functions.

  11. Electrokinetic concentration of charged molecules

    DOE Patents [OSTI]

    Singh, Anup K. (Berkeley, CA); Neyer, David W. (Castro Valley, CA); Schoeniger, Joseph S. (Oakland, CA); Garguilo, Michael G. (Livermore, CA)

    2002-01-01

    A method for separating and concentrating charged species from uncharged or neutral species regardless of size differential. The method uses reversible electric field induced retention of charged species, that can include molecules and molecular aggregates such as dimers, polymers, multimers, colloids, micelles, and liposomes, in volumes and on surfaces of porous materials. The retained charged species are subsequently quantitatively removed from the porous material by a pressure driven flow that passes through the retention volume and is independent of direction thus, a multi-directional flow field is not required. Uncharged species pass through the system unimpeded thus effecting a complete separation of charged and uncharged species and making possible concentration factors greater than 1000-fold.

  12. Miscibility of blends of poly(methyl methacrylate) and oligodiols based on a bisphenol A nucleus and ethylene oxide or propylene oxide branches

    E-Print Network [OSTI]

    B. Jaffrennou; E. R. Soule; F. Mechin; J. Borrajo; J. P. Pascault; R. J. J. Williams

    2013-11-21

    Cloud-point curves of blends of poly(methyl methacrylate) (PMMA) with a series of oligodiols based on a bisphenol A nucleus and short branches of poly(ethylene oxide) or poly(propylene oxide) (BPA-EO or BPA-PO), and with PEO and PPO oligomers, were obtained using a light transmission device. Experimental results were fitted with the Flory- Huggins model using an interaction parameter depending on both temperature and composition. For PMMA/PEO and PMMA/PPO blends, the miscibility increased when increasing the size of the diol, due to the significant decrease in the entropic and enthalpic terms contributing to the interaction parameter. This reflected the decrease in the selfassociation of solvent molecules and in the contribution of terminal OH groups to the mismatching of solubility parameters. For PMMA/BPA-EO blends, a decrease of the entropic contribution to the interaction parameter when increasing the size of the oligodiol was also found. However, the effect was counterbalanced by the opposite contribution of combinatorial terms leading to cloud-point curves located in approximately the same temperature range. For PMMA/BPA-PO blends, the interaction parameter exhibited a very low value. In this case, the effect of solvent size was much more important on combinatorial terms than on the interaction parameter, leading to an increase in miscibility when decreasing the oligodiol size. For short BPA-PO oligodiols no phase separation was observed. The entropic contribution of the interaction parameter exhibited an inverse relationship with the size of the oligodiols, independent of the nature of the chains bearing the hydroxyls and the type of OH groups (primary or secondary). This indicates that the degree of self-association of solvent molecules through their OH terminal groups, was mainly determined by their relative sizes.

  13. Carbon Fiber

    SciTech Connect (OSTI)

    McGetrick, Lee

    2014-04-17

    Lee McGetrick leads ORNL's effort to produce light, durable carbon fiber at lower cost -- a key to improvements in manufacturing that will produce more fuel-efficient vehicles and other advances.

  14. Carbon Fiber

    ScienceCinema (OSTI)

    McGetrick, Lee

    2014-07-23

    Lee McGetrick leads ORNL's effort to produce light, durable carbon fiber at lower cost -- a key to improvements in manufacturing that will produce more fuel-efficient vehicles and other advances.

  15. Carbon Sequestration

    SciTech Connect (OSTI)

    2013-05-06

    Carbon Sequestration- the process of capturing the CO2 released by the burning of fossil fuels and storing it deep withing the Earth, trapped by a non-porous layer of rock.

  16. Synergistic effect of mixing dimethyl ether with methane, ethane, propane, and ethylene fuels on polycyclic aromatic hydrocarbon and soot formation

    SciTech Connect (OSTI)

    Yoon, S.S.; Anh, D.H.; Chung, S.H.

    2008-08-15

    Characteristics of polycyclic aromatic hydrocarbon (PAH) and soot formation in counterflow diffusion flames of methane, ethane, propane, and ethylene fuels mixed with dimethyl ether (DME) have been investigated. Planar laser-induced incandescence and fluorescence techniques were employed to measure relative soot volume fractions and PAH concentrations, respectively. Results showed that even though DME is known to be a clean fuel in terms of soot formation, DME mixture with ethylene fuel increases PAH and soot formation significantly as compared to the pure ethylene case, while the mixture of DME with methane, ethane, and propane decreases PAH and soot formation. Numerical calculations adopting a detailed kinetics showed that DME can be decomposed to produce a relatively large number of methyl radicals in the low-temperature region where PAH forms and grows; thus the mixture of DME with ethylene increases CH{sub 3} radicals significantly in the PAH formation region. Considering that the increase in the concentration of O radicals is minimal in the PAH formation region with DME mixture, the enhancement of PAH and soot formation in the mixture flames of DME and ethylene can be explained based on the role of methyl radicals in PAH and soot formation. Methyl radicals can increase the concentration of propargyls, which could enhance incipient benzene ring formation through the propargyl recombination reaction and subsequent PAH growth. Thus, the result substantiates the importance of methyl radicals in PAH and soot formation, especially in the PAH formation region of diffusion flames. (author)

  17. Covalent Bonding in Actinide Sandwich Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    transformations, and is at the heart of functionality in bioinorganic molecules (vitamin B12, for example). Yet in many cases, the models of electronic structure used to...

  18. Biomimetic Dye Molecules for Solar Cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell...

  19. Biomimetic Dye Molecules for Solar Cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of...

  20. Limiting diffusion coefficients of heavy molecular weight organic contaminants in supercritical carbon dioxide 

    E-Print Network [OSTI]

    Orejuela, Mauricio

    1994-01-01

    Carbon Dioxide. 5. Measured Diffusion Coefficients of Hexachlorobenzene in Supercritical Carbon Dioxide. 6. Measured Diffusion Coefficients of Pentachlorophenol in Supercritical Carbon Dioxide. 7. Carbon Dioxide Parameters as Determined by Empirical..., and for polyatomic solute and solvent molecules, A?was set to 0. 70. Erkey (1989) determined the translational-rotational coupling parameters for binary n-Alkane systems from measured diffusivity data at a wide range of densities. It was shown...

  1. Adsorption and Co-adsorption of Ethylene and Carbon Monoxide on Silica-Supported Monodisperse Pt Nanoparticles: Volumetric

    E-Print Network [OSTI]

    Yang, Peidong

    on the poisoning of the heterogeneously catalyzed conversion of hydrocarbons. 1. Introduction Lateral interactions conventional theory, such as Langmuir-Hinshelwood hetero- geneous kinetics.1,2 Interactions between adsorbates roughness (nano- particle size) on adsorbate-adsorbate interactions is important. Conventional theories

  2. Attachment of second harmonic-active moiety to molecules for detection of molecules at interfaces

    DOE Patents [OSTI]

    Salafsky, Joshua S.; Eisenthal, Kenneth B.

    2005-10-11

    This invention provides methods of detecting molecules at an interface, which comprise labeling the molecules with a second harmonic-active moiety and detecting the labeled molecules at the interface using a surface selective technique. The invention also provides methods for detecting a molecule in a medium and for determining the orientation of a molecular species within a planar surface using a second harmonic-active moiety and a surface selective technique.

  3. Carbon particles

    DOE Patents [OSTI]

    Hunt, Arlon J. (Oakland, CA)

    1984-01-01

    A method and apparatus whereby small carbon particles are made by pyrolysis of a mixture of acetylene carried in argon. The mixture is injected through a nozzle into a heated tube. A small amount of air is added to the mixture. In order to prevent carbon build-up at the nozzle, the nozzle tip is externally cooled. The tube is also elongated sufficiently to assure efficient pyrolysis at the desired flow rates. A key feature of the method is that the acetylene and argon, for example, are premixed in a dilute ratio, and such mixture is injected while cool to minimize the agglomeration of the particles, which produces carbon particles with desired optical properties for use as a solar radiant heat absorber.

  4. Carbon supercapacitors

    SciTech Connect (OSTI)

    Delnick, F.M.

    1993-11-01

    Carbon supercapacitors are represented as distributed RC networks with transmission line equivalent circuits. At low charge/discharge rates and low frequencies these networks approximate a simple series R{sub ESR}C circuit. The energy efficiency of the supercapacitor is limited by the voltage drop across the ESR. The pore structure of the carbon electrode defines the electrochemically active surface area which in turn establishes the volume specific capacitance of the carbon material. To date, the highest volume specific capacitance reported for a supercapacitor electrode is 220F/cm{sup 3} in aqueous H{sub 2}SO{sub 4} (10) and {approximately}60 F/cm{sup 3} in nonaqueous electrolyte (8).

  5. Interplay between water uptake, ion interactions, and conductivity in an e-beam grafted poly(ethylene-co-tetrafluoroethylene) anion exchange membrane

    SciTech Connect (OSTI)

    Pandey, Tara P.; Maes, Ashley M.; Sarode, Himanshu N.; Peters, Bethanne D.; Lavina, Sandra; Vezzù, Keti; Yang, Yuan; Poynton, Simon D.; Varcoe, John R.; Seifert, Soenke; Liberatore, Matthew W.; Di Noto, Vito; Herring, Andrew M.

    2014-12-23

    We demonstrate that the true hydroxide conductivity in an e-beam grafted poly(ethylene-co-tetrafluoroethylene) [ETFE] anion exchange membrane (AEM) is as high as 132 mS cm-1 at 80 °C and 95% RH, comparable to a proton exchange membrane, but with very much less water present in the film. To understand this behaviour we studied ion transport of hydroxide, carbonate, bicarbonate and chloride, as well as water uptake and distribution. Water uptake of the AEM in water vapor is an order of magnitude lower than when submerged in liquid water. In addition 19F pulse field gradient spin echo NMR indicates that there is little tortuosity in the ionic pathways through the film. A complete analysis of the IR spectrum of the AEM and the analyses of water absorption using FT-IR led to conclusion that the fluorinated backbone chains do not interact with water and that two types of water domains exist within the membrane. The reduction in conductivity was measured during exposure of the OH- form of the AEM to air at 95% RH and was seen to be much slower than the reaction of CO2 with OH- as the amount of water in the film determines its ionic conductivity and at relative wet RHs its re-organization is slow.

  6. Interplay between water uptake, ion interactions, and conductivity in an e-beam grafted poly(ethylene-co-tetrafluoroethylene) anion exchange membrane

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Pandey, Tara P.; Maes, Ashley M.; Sarode, Himanshu N.; Peters, Bethanne D.; Lavina, Sandra; Vezzù, Keti; Yang, Yuan; Poynton, Simon D.; Varcoe, John R.; Seifert, Soenke; et al

    2014-12-23

    We demonstrate that the true hydroxide conductivity in an e-beam grafted poly(ethylene-co-tetrafluoroethylene) [ETFE] anion exchange membrane (AEM) is as high as 132 mS cm-1 at 80 °C and 95% RH, comparable to a proton exchange membrane, but with very much less water present in the film. To understand this behaviour we studied ion transport of hydroxide, carbonate, bicarbonate and chloride, as well as water uptake and distribution. Water uptake of the AEM in water vapor is an order of magnitude lower than when submerged in liquid water. In addition 19F pulse field gradient spin echo NMR indicates that there ismore »little tortuosity in the ionic pathways through the film. A complete analysis of the IR spectrum of the AEM and the analyses of water absorption using FT-IR led to conclusion that the fluorinated backbone chains do not interact with water and that two types of water domains exist within the membrane. The reduction in conductivity was measured during exposure of the OH- form of the AEM to air at 95% RH and was seen to be much slower than the reaction of CO2 with OH- as the amount of water in the film determines its ionic conductivity and at relative wet RHs its re-organization is slow.« less

  7. Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters

    SciTech Connect (OSTI)

    Seo, D. M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.

    2014-11-13

    Only limited information is available regarding the manner in which cyclic carbonate and ester solvents coordinate Li+ cations in electrolyte solutions for lithium batteries. One approach to gleaning significant insight into these interactions is to examine crystalline solvate structures. To this end, eight new solvate structures are reported with ethylene carbonate, ?-butyrolactone and ?-valerolactone: (EC)3:LiClO4, (EC)2:LiClO4, (EC)2:LiBF4, (GBL)4:LiPF6, (GBL)1:LiClO4, (GVL)1:LiClO4, (GBL)1:LiBF4 and (GBL)1:LiCF3SO3. The crystal structure of (EC)1:LiCF3SO3 is also re-reported for comparison. These structures enable the factors which govern the manner in which the ions are coordinated and the ion/solvent packing—in the solid-state—to be scrutinized in detail.

  8. A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

    SciTech Connect (OSTI)

    Feller, David, E-mail: dfeller@owt.com; Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States); Davidson, Ernest R. [Department of Chemistry, University of Washington, Seattle, Washington 98195-1700 (United States)

    2014-09-14

    A systematic sequence of configuration interaction and coupled cluster calculations were used to describe selected low-lying singlet and triplet vertically excited states of ethylene with the goal of approaching the all electron, full configuration interaction/complete basis set limit. Included among these is the notoriously difficult, mixed valence/Rydberg {sup 1}B{sub 1u} V state. Techniques included complete active space and iterative natural orbital configuration interaction with large reference spaces which led to variational spaces of 1.8 × 10{sup 9} parameters. Care was taken to avoid unintentionally biasing the results due to the widely recognized sensitivity of the V state to the details of the calculation. The lowest vertical and adiabatic ionization potentials to the {sup 2}B{sub 3u} and {sup 2}B{sub 3} states were also determined. In addition, the heat of formation of twisted ethylene {sup 3}A{sub 1} was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.

  9. Expression levels of MHC class I molecules are inversely correlated with promiscuity of peptide binding

    E-Print Network [OSTI]

    Chappell, Paul E.; Meziane, El Kahina; Harrison, Michael; Magiera, ?ukasz; Hermann, Clemens; Mears, Laura; Wrobel, Antoni G.; Durant, Charlotte; Nielsen, Lise Lotte; Buus, Søren; Ternette, Nicola; Mwangi, William; Butter, Colin; Nair, Venugopal; Ahyee, Trudy; Duggleby, Richard; Madrigal, Alejandro; Roversi, Pietro; Lea, Susan M.; Kaufman, Jim

    2015-04-10

    in and around the beginning of the groove and reveals Figure 4. Structures of BF2*2101 with different peptides show several modes of promiscuous binding through remodelling of the binding site. Left panels, top down view with peptide as sticks (N... residues. Upper panels, side view from ?2 domain side with peptide as sticks (N-terminus of peptide to the left; carbon atoms of peptide, yellow; carbon atoms of class I molecule, white; nitrogen atoms, blue; oxygen atoms, red; hydrogen bonds, dotted lines...

  10. Improved synthesis and crystal structure of the flexible pillared layer porous coordination polymer: Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)(4)

    SciTech Connect (OSTI)

    Wong-Ng, W.; Culp, J. T.; Chen, Y. S.; Zavalij, P.; Espinal, L.; Siderius, D. W.; Allen, A. J.; Scheins, S Matranga, C

    2013-04-04

    This paper reports our synthesis of flexible coordination polymer, Ni(L)[Ni(CN){sub 4}], (L = 1,2-bis(4- pyridyl)ethylene (nicknamed bpene)), and its structural characterization using synchrotron single crystal X-ray diffraction. The structure of the purplish crystals has been determined to be monoclinic, space group P2{sub 1}/m, a = 13.5941(12) Å, b = 14.3621(12) Å, c = 14.2561(12) Å, {beta} = 96.141(2){degrees|, V = 2767.4(4) Å{sup 3}, Z = 4, D{sub c} = 1.46 g cm{sup -1}. Ni(bpene)[Ni(CN){sub 4}] assumes a pillared layer structure with layers defined by Ni[Ni(CN){sub 4}]{sub n} nets and bpene ligands acting as pillars. With the present crystallization technique which involves the use of concentrated ammonium hydroxide solution and dimethyl sulfoxide (DMSO), disordered free bpene ligands and solvents of crystallization (DMSO and water molecules) occupy the pores, resulting in a formula of Ni(bpene)[Ni(CN){sub 4}](1/2)bpene.DMSO.2H{sub 2}O, or Ni{sub 2}N{sub 7}C{sub 24}H{sub 2}.5SO{sub 3}. Without the inclusion of free bpene ligands and solvent molecules, the free volume is approximately 61% of the total volume; this free volume fraction is reduced to 50% with the free ligands present. Pores without the free ligands were found to have a local diameter of 5.7 Å and a main aperture of 3.5 Å. Based on the successful crystal synthesis, we also devised a new bulk synthetic technique which yielded a polycrystalline material with a significantly improved CO{sub 2} uptake as compared to the originally reported powder material. The improved synthetic technique yielded a polycrystalline material with 40% higher CO{sub 2} uptake compared to the previously reported powder material. An estimated 14.4 molecules of CO{sub 2} per unit cell was obtained.

  11. Chemical, mechanical, and thermal control of substrate-bound carbon nanotube growth

    E-Print Network [OSTI]

    Hart, Anastasios John, 1979-

    2006-01-01

    Carbon nanotubes (CNTs) are long molecules having exceptional properties, including several times the strength of steel piano wire at one fourth the density, at least five times the thermal conductivity of pure copper, and ...

  12. Reaction mechanism studies of unsaturated molecules using photofragment translational spectroscopy

    SciTech Connect (OSTI)

    Longfellow, C.A. |

    1996-05-01

    A number of molecules have been studied using the technique of photofragment translational spectroscopy. In Chapter One a brief introduction to the experimental technique is given. In Chapter Two the infrared multiphoton dissociation (IRMPD) of acetic acid is discussed. Carbon dioxide and methane were observed for the first time as products from dissociation under collisionless conditions. Chapter Three relates an IRMPD experiment of hexafluoropropene. The predominant channel produces CFCF{sub 3} or C{sub 2}F{sub 4} and CF{sub 2}, with the heavier species undergoing further dissociation to two CF{sub 2} fragments. In Chapter Four the ultraviolet (UV) dissociation of hexafluoropropene is investigated. Chapter Five explores the IRMPD of octafluoro-1-butene and octafluoro-2-butene.

  13. Multichannel long-range Rydberg molecules

    E-Print Network [OSTI]

    Eiles, Matthew T

    2015-01-01

    A generalized class of ultra-long-range Rydberg molecules is proposed which consist of a multichannel Rydberg atom whose outermost electron creates a chemical bond with a distant ground state atom. Such multichannel Rydberg molecules exhibit favorable properties for laser excitation, because states exist where the quantum defect varies strongly with the principal quantum number. The resulting occurrence of near degeneracies with states of high orbital angular momentum promotes the admixture of low $l$ into the high $l$ deeply bound `trilobite' molecule states, thereby circumventing the usual difficulty posed by electric dipole selection rules. Such states also can exhibit multi-scale binding possibilities that could present novel options for quantum manipulation.

  14. Chiral Isotropic Liquids from Achiral Molecules

    SciTech Connect (OSTI)

    L Hough; M Spannuth; M Nakata; D Coleman; C Jones; G Dantlgraber; C Tschierske; J Watanabe; N Clark; et al.

    2011-12-31

    A variety of simple bent-core molecules exhibit smectic liquid crystal phases of planar fluid layers that are spontaneously both polar and chiral in the absence of crystalline order. We found that because of intralayer structural mismatch, such layers are also only marginally stable against spontaneous saddle splay deformation, which is incompatible with long-range order. This results in macroscopically isotropic fluids that possess only short-range orientational and positional order, in which the only macroscopically broken symmetry is chirality - even though the phases are formed from achiral molecules. Their conglomerate domains exhibit optical rotatory powers comparable to the highest ever found for isotropic fluids of chiral molecules.

  15. Pressure-driven confinement of hydrogen molecules between graphene sheets in the regime of van der Waals repulsion

    E-Print Network [OSTI]

    Gong, Xingao

    Storage of hydrogen in carbon materials,1,2 with its poten- tial application in hydrogen in the interactions between H2 and hosts in solid lattices,2,3 although mechanism for hydrogen storage in car- bonPressure-driven confinement of hydrogen molecules between graphene sheets in the regime of van der

  16. Formation of Tetra(ethylene oxide) Terminated Si-C Linked Monolayers and Their Derivatization with Glycine

    E-Print Network [OSTI]

    Kilian, Kristopher A.

    for attachment of biomolecules but which can selectively form monolayers onto hydrogen terminated silicon have surface. Monolayer formation was carried out using solutions of the alkene in the high for the immobilization of amines on tetra(ethylene oxide) modified surfaces. Introduction The rapid advances

  17. Crystallization in the Thin and Ultrathin Films of Poly(ethylene-vinyl acetate) and Linear Low-Density Polyethylene

    E-Print Network [OSTI]

    -Density Polyethylene Y. Wang, S. Ge, M. Rafailovich,*, J. Sokolov, Y. Zou, H. Ade, J. Lu1 ning,§ A. Lustiger, and G(ethylene-vinyl acetate) and linear low-density polyethylene (LLDPE) films spun-cast from the polymer/toluene solutions spherulite to sheaflike ag- gregates in polyethylene thin films at a critical thickness of 400 nm. Scho

  18. Experimental Study of Nafion-and Flemion-based Ionic Polymer-metal Composites (IPMCs) with Ethylene Glycol as Solvent

    E-Print Network [OSTI]

    Nemat-Nasser, Sia

    ) with Ethylene Glycol as Solvent Sia Nemat-Nasser and Shahram Zamani University of California, San Diego Center dependent on the cations used, the solvent, the amount of solvent uptake, the morphology of the electrodes, and other factors. With water as the solvent, the applied electric potential must be limited to less than 1

  19. Controlled actuation of Nafion-based Ionic Polymer-metal Composites (IPMCs) with Ethylene Glycol as Solvent

    E-Print Network [OSTI]

    Nemat-Nasser, Sia

    as Solvent Shahram Zamani and Sia Nemat-Nasser University of California, San Diego Center of Excellence is highly dependent on the cations used, the nature and the amount of solvent uptake, the morphology of tests on Nafion-based IPMCs with ethylene glycol as solvent, actuated under electric potential inputs

  20. Nanostructure and Shape Control in Polymer-Ceramic Hybrids from Poly(ethylene oxide)-block-Poly(hexyl

    E-Print Network [OSTI]

    Gruner, Sol M.

    with ceramic precursors in sol-gel processes to obtain arrays of nanocomposite morphologies. These composites#12;Nanostructure and Shape Control in Polymer-Ceramic Hybrids from Poly(ethylene oxide, lamellae, and organic cylinders in an inorganic matrix, are obtained confirmed by a combination of small

  1. Models of marine microbes: molecules to ecosystems

    E-Print Network [OSTI]

    Follows, Mick

    Models of marine microbes: molecules to ecosystems Mick Follows, MIT #12;Microbes in the ocean Image: Jed Fuhrman #12;Microbes in the ocean Image: Jed Fuhrman · Base of food chain/food web · Modulate

  2. Small molecule Interactions with Heparan sulfate

    E-Print Network [OSTI]

    Schuksz, Manuela

    2009-01-01

    55%); e) 9, palladium on carbon, hydrogen gas, methanol (Hydrogen gas was bubbled through a solution of (9) (180 mg, 76 ?mol) and palladium

  3. Carbon investment funds

    SciTech Connect (OSTI)

    2007-01-15

    The report is a study of the development of funds to invest in the purchase of carbon credits. It takes a look at the growing market for carbon credits, the rise of carbon investment funds, and the current state of carbon investing. Topics covered in the report include: Overview of climate change, greenhouse gases, and the Kyoto Protocols. Analysis of the alternatives for reducing carbon emissions including nitrous oxide reduction, coal mine methane capture and carbon capture and storage; Discussion of the different types of carbon credits; Discussion of the basics of carbon trading; Evaluation of the current status of carbon investing; and Profiles of 37 major carbon investment funds worldwide.

  4. Do triatomic molecules echo atomic periodicity?

    SciTech Connect (OSTI)

    Hefferlin, R. Barrow, J.

    2015-03-30

    Demonstrations of periodicity among triatomic-molecular spectroscopic constants underscore the role of the periodic law as a foundation of chemistry. The objective of this work is to prepare for another test using vibration frequencies ?{sub 1} of free, ground-state, main-group triatomic molecules. Using data from four data bases and from computation, we have collected ?{sub 1} data for molecules formed from second period atoms.

  5. Recovery of tritium from tritiated molecules

    DOE Patents [OSTI]

    Swansiger, W.A.

    1984-10-17

    This invention relates to the recovery of tritium from various tritiated molecules by reaction with uranium. More particularly, the invention relates to the recovery of tritium from tritiated molecules by reaction with uranium wherein the reaction is conducted in a reactor which permits the reaction to occur as a moving front reaction from the point where the tritium enters the reactor charged with uranium down the reactor until the uranium is exhausted.

  6. Local environment in poly(ethylene oxide)-zinc bromide complexes

    SciTech Connect (OSTI)

    Chintipalli, S.; Frech, R.; Grady, B.

    1996-12-31

    This study examines atomic-level local environments in Poly(ethylene oxide)-zinc bromide+lithium bromide (PEO){sub 20}[(ZnBr{sub 2}){sub 1-x} (LiBr){sub x}] complexes using Raman spectroscopy and x-ray absorption spectroscopy (XAS). Specific features in the Raman spectra were used to show that the zinc bromide species changes from ZnBr{sub 2} to ZnBr{sub 3}{sup -} to ZnBr{sub 4}{sup 2-} when x is varied from 0 to 0.8. XAS showed a similar change in oxygen coordination number from 4 to 0 when x is varied from 0 to 0.8. This study shows that lithium atoms displace zinc atoms from ether oxygen speciation indicating that lithium coordination to ether oxygens is thermodynamically favored. The effect of adding polar plasticizers is also discussed.

  7. Understanding How Surface Morphology and Hydrogen Dissolution Influence Ethylene Hydrogenation on Palladium

    SciTech Connect (OSTI)

    Dohnalek, Zdenek; Kim, Jooho; Kay, Bruce D.

    2008-10-09

    Ethylene hydrogenation is a prototypical reaction for catalytic hydrogenation of unsaturated hydrocarbons and as such it has been studied on a number of metals. On single crystalline Pd(111), Pd(110), and Pd(100) surfaces this reaction has been shown to be structure insensitive and to occur with extremely low yield (0.1%) (refs). Recent studies on support4ed Pd particles showed an approximately 10-folded increase in the ethane yield per surface Pd atom which was attributed to the increased surface to bulk Pd ratio on the particles thereby giving rise to reduced sorption of hydrogen into the bulk. The enhanced concentration of surface hydrogen is believed to result in the observed increase in catalytic activity. Even on these nanoparticles the C2H6 yield is relatively low (~2%)(refs).

  8. Plants having modified response to ethylene by transformation with an ETR nucleic acid

    DOE Patents [OSTI]

    Meyerowitz, Elliott M. (Pasadena, CA); Chang, Caren (Pasadena, CA); Bleecker, Anthony B. (Madison, WI)

    2001-01-01

    The invention includes transformed plants having at least one cell transformed with a modified ETR nucleic acid. Such plants have a phenotype characterized by a decrease in the response of at least one transformed plant cell to ethylene as compared to a plant not containing the transformed plant cell. Tissue and/or temporal specificity for expression of the modified ETR nucleic acid is controlled by selecting appropriate expression regulation sequences to target the location and/or time of expression of the transformed nucleic acid. The plants are made by transforming at least one plant cell with an appropriate modified ETR nucleic acid, regenerating plants from one or more of the transformed plant cells and selecting at least one plant having the desired phenotype.

  9. Synthesis of terminal alkenes from internal alkenes and ethylene via olefin metathesis

    DOE Patents [OSTI]

    Schrodi, Yann

    2013-07-09

    This invention relates generally to olefin metathesis, and more particularly relates to the synthesis of terminal alkenes from internal alkenes using a cross-metathesis reaction catalyzed by a selected olefin metathesis catalyst. In one embodiment of the invention, for example, a method is provided for synthesizing a terminal olefin, the method comprising contacting an olefinic substrate comprised of at least one internal olefin with ethylene, in the presence of a metathesis catalyst, wherein the catalyst is present in an amount that is less than about 1000 ppm relative to the olefinic substrate, and wherein the metathesis catalyst has the structure of formula (II) ##STR00001## wherein the various substituents are as defined herein. The invention has utility, for example, in the fields of catalysis, organic synthesis, and industrial chemistry.

  10. Synthesis of terminal alkenes from internal alkenes and ethylene via olefin metathesis

    DOE Patents [OSTI]

    Schrodi, Yann (Agoura Hills, CA)

    2011-11-29

    This invention relates generally to olefin metathesis, and more particularly relates to the synthesis of terminal alkenes from internal alkenes using a cross-metathesis reaction catalyzed by a selected olefin metathesis catalyst. In one embodiment of the invention, for example, a method is provided for synthesizing a terminal olefin, the method comprising contacting an olefinic substrate comprised of at least one internal olefin with ethylene, in the presence of a metathesis catalyst, wherein the catalyst is present in an amount that is less than about 1000 ppm relative to the olefinic substrate, and wherein the metathesis catalyst has the structure of formula (II) ##STR00001## wherein the various substituents are as defined herein. The invention has utility, for example, in the fields of catalysis, organic synthesis, and industrial chemistry.

  11. Poly(cyclohexylethylene)-block-poly(ethylene oxide) block polymers for metal oxide templating

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Schulze, Morgan W.; Sinturel, Christophe; Hillmyer, Marc A.

    2015-09-01

    A series of poly(cyclohexylethylene)-block-poly(ethylene oxide) (CEO) diblock copolymers were synthesized through tandem anionic polymerizations and heterogeneous catalytic hydrogenation. Solvent-annealed CEO diblock films were used to template dense arrays of inorganic oxide nanodots via simple spin coating of an inorganic precursor solution atop the ordered film. The substantial chemical dissimilarity of the two blocks enables (i) selective inclusion of the inorganic precursor within the PEO domain and (ii) the formation of exceptionally small feature sizes due to a relatively large interaction parameter estimated from mean-field analysis of the order–disorder transition temperatures of compositionally symmetric samples. UV/ozone treatment following incorporation produces anmore »ordered arrangement of oxide nanodots and simultaneously removes the block polymer template. However, we report the smallest particles (6 ± 1 nm) templated from a selective precursor insertion method to date using a block polymer scaffold.« less

  12. Superheated-steam test of ethylene propylene rubber cables using a simultaneous aging and accident environment

    SciTech Connect (OSTI)

    Bennett, P.R.; St. Clair, S.D.; Gilmore, T.W.

    1986-06-01

    The superheated-steam test exposed different ethylene propylene rubber (EPR) cables and insulation specimens to simultaneous aging and a 21-day simultaneous accident environment. In addition, some insulation specimens were exposed to five different aging conditions prior to the 21-day simultaneous accident simulation. The purpose of this superheated-steam test (a follow-on to the saturated-steam tests (NUREG/CR-3538)) was to: (1) examine electrical degradation of different configurations of EPR cables; (2) investigate differences between using superheated-steam or saturated-steam at the start of an accident simulation; (3) determine whether the aging technique used in the saturated-steam test induced artificial degradation; and (4) identify the constituents in EPR that affect moisture absorption.

  13. Unwinding of circular helicoidal molecules versus size

    E-Print Network [OSTI]

    Marco Zoli

    2015-04-12

    The thermodynamical stability of a set of circular double helical molecules is analyzed by path integral techniques. The minicircles differ only in \\textit{i)} the radius and \\textit{ii)} the number of base pairs ($N$) arranged along the molecule axis. Instead, the rise distance is kept constant. For any molecule size, the computational method simulates a broad ensemble of possible helicoidal configurations while the partition function is a sum over the path trajectories describing the base pair fluctuational states. The stablest helical repeat of every minicircle is determined by free energy minimization. We find that, for molecules with $N$ larger than $100$, the helical repeat grows linearly with the size and the twist number is constant. On the other hand, by reducing the size below $100$ base pairs, the double helices sharply unwind and the twist number drops to one for $N=\\,20$. This is predicted as the minimum size for the existence of helicoidal molecules in the closed form. The helix unwinding appears as a strategy to release the bending stress associated to the circularization of the molecules.

  14. Sol-gel method for encapsulating molecules

    DOE Patents [OSTI]

    Brinker, C. Jeffrey (Albuquerque, NM); Ashley, Carol S. (Albuquerque, NM); Bhatia, Rimple (Albuquerque, NM); Singh, Anup K. (San Francisco, CA)

    2002-01-01

    A method for encapsulating organic molecules, and in particular, biomolecules using sol-gel chemistry. A silica sol is prepared from an aqueous alkali metal silicate solution, such as a mixture of silicon dioxide and sodium or potassium oxide in water. The pH is adjusted to a suitably low value to stabilize the sol by minimizing the rate of siloxane condensation, thereby allowing storage stability of the sol prior to gelation. The organic molecules, generally in solution, is then added with the organic molecules being encapsulated in the sol matrix. After aging, either a thin film can be prepared or a gel can be formed with the encapsulated molecules. Depending upon the acid used, pH, and other processing conditions, the gelation time can be from one minute up to several days. In the method of the present invention, no alcohols are generated as by-products during the sol-gel and encapsulation steps. The organic molecules can be added at any desired pH value, where the pH value is generally chosen to achieve the desired reactivity of the organic molecules. The method of the present invention thereby presents a sufficiently mild encapsulation method to retain a significant portion of the activity of the biomolecules, compared with the activity of the biomolecules in free solution.

  15. Conformation and Phase Separation of Oligo (ethylene glycol) Grafted Polystyrene in Dilute Aqueous Solutions

    SciTech Connect (OSTI)

    Cheng, Gang [ORNL; Melnichenko, Yuri B [ORNL; Wignall, George D [ORNL; Hua, Fengjun [ORNL; Hong, Kunlun [ORNL; Mays, Jimmy [ORNL

    2007-01-01

    Temperature induced conformational changes of poly(p-oligo(ethylene glycol) styrene) (POEGS) in aqueous solutions were investigated by small angle neutron scattering (SANS), neutron transmission and dynamic light scattering (DLS). The molecular weight of the polymer studied was 9400 g/mol with a polydispersity index of 1.18 and each repeat unit of the polymer had four ethylene glycol monomer segments. The polymer was water soluble due to the hydrophilicity of the OEG side chains and these solutions showed lower critical solution temperature (LCST) depending on the concentration of the polymer. Measurements of solution behavior were made as a function of temperature in the range of 25-55 C for three polymer concentrations (0.1 wt%, 0.3 wt%, and 1.8 wt%). Neutron transmission measurements were used to monitor the amount of polymer which precipitated or remained in solution above the cloud point temperature (T{sub CP}). DLS revealed the presence of large clusters in all solutions both below and above T{sub CP} while SANS provided information on the structure and interactions between individual chains. It was found that in the homogeneous region below T{sub CP} the shape of individual polymers in solution was close to ellipsoidal with the dimensions R{sub a} = 37 Angstroms and R{sub b} = 14 Angstroms and was virtually independent of temperature. The SANS data taken for the most concentrated solution studied (1.8 wt%) were fit to the ellipsoidal model with attractive interactions which were approximated by the Ornstein-Zernike function with a temperature-dependent correlation length in the range of 24-49 Angstroms. The collapse of individual polymers to spherical globules with the radius of 15 Angstroms above TCP was observed.

  16. Carbon-Optimal and Carbon-Neutral Supply Chains

    E-Print Network [OSTI]

    Caro, F.; Corbett, C. J.; Tan, T.; Zuidwijk, R.

    2011-01-01

    Li, M. Daskin. 2009. Carbon Footprint and the Management ofThe Importance of Carbon Footprint Estimation Boundaries.Carbon accounting and carbon footprint - more than just

  17. Public Review Draft: A Method for Assessing Carbon Stocks, Carbon

    E-Print Network [OSTI]

    Public Review Draft: A Method for Assessing Carbon Stocks, Carbon Sequestration, and Greenhouse, and Zhu, Zhiliang, 2010, Public review draft; A method for assessing carbon stocks, carbon sequestration

  18. Molecule Nanoweaver Creates High-Tech Medical Patches and Multilayered...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Molecule Nanoweaver Creates High-Tech Medical Patches and Multilayered Capsules Technology available for licensing: Molecule Nanoweaver, a unique tool that can be used as both a...

  19. Guest Molecule Induced Switching of Electrical Conduction in...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Guest Molecule Induced Switching of Electrical Conduction in a Metal-Organic Framework. Citation Details In-Document Search Title: Guest Molecule Induced Switching...

  20. Carbon Fiber Consortium | Partnerships | ORNL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Carbon Fiber Consortium SHARE Carbon Fiber Consortium Oak Ridge Carbon Fiber Composites Consortium The Oak Ridge Carbon Fiber Composites Consortium was established in 2011 to...

  1. Molecular dynamics simulation of formation process of single-walled carbon nanotubes by CCVD method

    E-Print Network [OSTI]

    Maruyama, Shigeo

    chemical vapor deposition (CCVD) method [4-7] has been contrived for a scalable, large-scale production of SWNTs, with various carbon-source molecules tested such as carbon monoxide [4, 7], methane [5 simulations [10, 11] with the Brenner potential [12] or tight-binding molecular dynamics (TBMD) simulation [13

  2. Carbon-catalyzed gasification of organic feedstocks in supercritical water

    SciTech Connect (OSTI)

    Xu, X.; Matsumura, Y.; Stenberg, J.; Antal, M.J. Jr. [Univ. of Hawaii, Honolulu, HI (United States). Hawaii Natural Energy Inst.] [Univ. of Hawaii, Honolulu, HI (United States). Hawaii Natural Energy Inst.

    1996-08-01

    Spruce wood charcoal, macadamia shell charcoal, coal activated carbon, and coconut shell activated carbon catalyze the gasification of organic compounds in supercritical water. Feedstocks studied in this paper include glycerol, glucose, cellobiose, whole biomass feedstocks (depithed bagasse liquid extract and sewage sludge), and representative Department of Defense (DoD) wastes (methanol, methyl ethyl ketone, ethylene glycol, acetic acid, and phenol). The effects of temperature, pressure, reactant concentration, weight hourly space velocity, and the type of catalyst on the gasification of glucose are reported. Complete conversion of glucose (22% by weight in water) to a hydrogen-rich synthesis gas was realized at a weight hourly space velocity (WHSV) of 22.2 h{sup {minus}1} in supercritical water at 600 C, 34.5 MPa. Complete conversions of the whole biomass feeds were also achieved at the same temperature and pressure. The destruction efficiencies for the representative DoD wastes were also high. Deactivation of the carbon catalyst was observed after 4 h of operation without swirl in the entrance region of the reactor, but the carbon gasification efficiency remained near 100% for more than 6 h when a swirl generator was employed in the entrance of the reactor.

  3. Environment Assisted Quantum Transport in Organic Molecules

    E-Print Network [OSTI]

    Vattay, Gabor

    2015-01-01

    One of the new discoveries in quantum biology is the role of Environment Assisted Quantum Transport (ENAQT) in excitonic transport processes. In disordered quantum systems transport is most efficient when the environment just destroys quantum interferences responsible for localization, but the coupling does not drive the system to fully classical thermal diffusion yet. This poised realm between the pure quantum and the semi-classical domains has not been considered in other biological transport processes, such as charge transport through organic molecules. Binding in receptor-ligand complexes is assumed to be static as electrons are assumed to be not able to cross the ligand molecule. We show that ENAQT makes cross ligand transport possible and efficient between certain atoms opening the way for the reorganization of the charge distribution on the receptor when the ligand molecule docks. This new effect can potentially change our understanding how receptors work. We demonstrate room temperature ENAQT on the c...

  4. Opto-Electrical Cooling of Polar Molecules

    E-Print Network [OSTI]

    M. Zeppenfeld; M. Motsch; P. W. H. Pinkse; G. Rempe

    2009-10-07

    We present an opto-electrical cooling scheme for polar molecules based on a Sisyphus-type cooling cycle in suitably tailored electric trapping fields. Dissipation is provided by spontaneous vibrational decay in a closed level scheme found in symmetric-top rotors comprising six low-field-seeking rovibrational states. A generic trap design is presented. Suitable molecules are identified with vibrational decay rates on the order of 100Hz. A simulation of the cooling process shows that the molecular temperature can be reduced from 1K to 1mK in approximately 10s. The molecules remain electrically trapped during this time, indicating that the ultracold regime can be reached in an experimentally feasible scheme.

  5. Protein Scaffolding for Small Molecule Catalysts

    SciTech Connect (OSTI)

    Baker, David [Univ. of Washington, Seattle, WA (United States)

    2014-09-14

    We aim to design hybrid catalysts for energy production and storage that combine the high specificity, affinity, and tunability of proteins with the potent chemical reactivities of small organometallic molecules. The widely used Rosetta and RosettaDesign methodologies will be extended to model novel protein / small molecule catalysts in which one or many small molecule active centers are supported and coordinated by protein scaffolding. The promise of such hybrid molecular systems will be demonstrated with the nickel-phosphine hydrogenase of DuBois et. al.We will enhance the hydrogenase activity of the catalyst by designing protein scaffolds that incorporate proton relays and systematically modulate the local environment of the catalyticcenter. In collaboration with DuBois and Shaw, the designs will be experimentally synthesized and characterized.

  6. Self-Assembly and Chain-Folding in Hybrid Coil-Coil-Cube Triblock Oligomers of Polyethylene-b-Poly(ethylene

    E-Print Network [OSTI]

    Mather, Patrick T.

    Self-Assembly and Chain-Folding in Hybrid Coil-Coil-Cube Triblock Oligomers of Polyethylene-defined oligomeric polyethylene-block-poly(ethylene oxide)- block-polyhedral oligomeric silsesquioxane (PE

  7. Small Angle Neutron Scattering Study of Conformation of Oligo(ethylene glycol)-Grafted Polystyrene in Dilute Solutions: Effect of the Backbone Length

    E-Print Network [OSTI]

    Small Angle Neutron Scattering Study of Conformation of Oligo(ethylene glycol)- Grafted Polystyrene Fengjun Hua,2 Kunlun Hong,2 and Jimmy W. Mays2 1Neutron Scattering Sciences Division, ORNL 2Center

  8. Development of An Economically Viable H2O2-based, Liquid-Phase Ethylene Oxide Technology: Reactor Engineering and Catalyst Development Studies

    E-Print Network [OSTI]

    Ghanta, Madhav

    2012-05-31

    production plants as the major contributors to potential environmental impacts: fossil fuel-based energy required for natural gas processing (used for producing ethylene, hydrogen and methanol) in both processes and to the significant requirements of coal...

  9. Microfluidic sieve using intertwined, free-standing carbon nanotube mesh as active medium

    DOE Patents [OSTI]

    Bakajin, Olgica (San Leandro, CA); Noy, Aleksandr (Belmont, CA)

    2007-11-06

    A microfluidic sieve having a substrate with a microfluidic channel, and a carbon nanotube mesh. The carbon nanotube mesh is formed from a plurality of intertwined free-standing carbon nanotubes which are fixedly attached within the channel for separating, concentrating, and/or filtering molecules flowed through the channel. In one embodiment, the microfluidic sieve is fabricated by providing a substrate having a microfluidic channel, and growing the intertwined free-standing carbon nanotubes from within the channel to produce the carbon nanotube mesh attached within the channel.

  10. Photophysics of carbon nanotubes

    E-Print Network [OSTI]

    Samsonidze, Georgii G

    2007-01-01

    This thesis reviews the recent advances made in optical studies of single-wall carbon nanotubes. Studying the electronic and vibrational properties of carbon nanotubes, we find that carbon nanotubes less than 1 nm in ...

  11. Organic Light-Emitting Diodes Having Carbon Nanotube Anodes

    E-Print Network [OSTI]

    Gruner, George

    , flexible anodes for organic light-emitting diodes (OLEDs). For polymer-based OLEDs having the structure applications. Polymer and small molecule-based organic light-emitting diodes (OLEDs) are rapidly approachingOrganic Light-Emitting Diodes Having Carbon Nanotube Anodes Jianfeng Li, Liangbing Hu, Lian Wang

  12. Cavity sideband cooling of trapped molecules

    SciTech Connect (OSTI)

    Kowalewski, Markus; Vivie-Riedle, Regina de [Department of Chemistry, Ludwig-Maximilian-Universitaet, D-81377 Munich (Germany); Morigi, Giovanna [Departament de Fisica, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Theoretische Physik, Universitaet des Saarlandes, D-66041 Saarbruecken (Germany); Pinkse, Pepijn W. H. [MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands)

    2011-09-15

    The efficiency of cavity sideband cooling of trapped molecules is theoretically investigated for the case in which the infrared transition between two rovibrational states is used as a cycling transition. The molecules are assumed to be trapped either by a radiofrequency or optical trapping potential, depending on whether they are charged or neutral, and confined inside a high-finesse optical resonator that enhances radiative emission into the cavity mode. Using realistic experimental parameters and COS as a representative molecular example, we show that in this setup, cooling to the trap ground state is feasible.

  13. Cold Light from Hot Atoms and Molecules

    SciTech Connect (OSTI)

    Lister, Graeme [OSRAM SYLVANIA, CRSL, 71 Cherry Hill Drive, Beverly, MA (United States); Curry, John J. [National Institute of Standards and Technology, Gaithersburg, MD (United States)

    2011-05-11

    The introduction of rare earth atoms and molecules into lighting discharges led to great advances in efficacy of these lamps. Atoms such as Dy, Ho and Ce provide excellent radiation sources for lighting applications, with rich visible spectra, such that a suitable combination of these elements can provide high quality white light. Rare earth molecules have also proved important in enhancing the radiation spectrum from phosphors in fluorescent lamps. This paper reviews some of the current aspects of lighting research, particularly rare earth chemistry and radiation, and the associated fundamental atomic and molecular data.

  14. Prediction of the Three-Phase Coexistence Conditions of Pure Methane and Carbon Dioxide Hydrates Using Molecular Dynamics Simulations 

    E-Print Network [OSTI]

    Costandy, Joseph GN

    2015-06-12

    different molecules can form hydrates when mixed with water at relatively low temperatures and high pressures, including methane, ethane, propane, iso-butane, carbon dioxide, nitrogen and hydrogen. The accurate prediction of thermodynamic properties...

  15. Oxidation of atmospheric organic carbon : interconnecting volatile organic compounds, intermediate-volatility organic compounds, and organic aerosol

    E-Print Network [OSTI]

    Hunter, James Freeman

    2015-01-01

    .Organic molecules have many important roles in the atmosphere, acting as climate and biogeochemical forcers, and in some cases as toxic pollutants. The lifecycle of atmospheric organic carbon is extremely complex, with ...

  16. Wrapping cytochrome c around single-wall carbon nanotube: engineered nanohybrid building blocks for infrared detection at high quantum efficiency

    E-Print Network [OSTI]

    Gong, Youpin; Liu, Qingfeng; Wilt, Jamie Samantha; Gong, Maogang; Ren, Shenqiang; Wu, Judy

    2015-01-01

    Biomolecule cytochrome c (Cty c), a small molecule of a chain of amino acids with extraordinary electron transport, was helically wrapped around a semiconductive single-wall carbon nanotube (s-SWCNT) to form a molecular building block for uncooled...

  17. Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production

    E-Print Network [OSTI]

    Narasayya, Vivek

    #12;Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production Toward Zero Carbon Energy Production Toward

  18. TOC Total organic carbon MBC Microbial biomass carbon

    E-Print Network [OSTI]

    Virginia Tech

    C Carbon TOC Total organic carbon MBC Microbial biomass carbon Active C Pool Indicated by Light, the relationship between carbon dynamics including total organic carbon (TOC) storage, microbial biomass carbon and microbial biomass carbon in subsoil 4 years after rehabilitation · Microbial biomass carbon had a positive

  19. Method of making carbon-carbon composites

    DOE Patents [OSTI]

    Engle, Glen B. (16716 Martincoit Rd., Poway, CA 92064)

    1993-01-01

    A process for making 2D and 3D carbon-carbon composites having a combined high crystallinity, high strength, high modulus and high thermal and electrical conductivity. High-modulus/high-strength mesophase derived carbon fibers are woven into a suitable cloth. Layers of this easily graphitizible woven cloth are infiltrated with carbon material to form green composites. The carbonized composite is then impregnated several times with pitch by covering the composite with hot pitch under pressure. The composites are given a heat treatment between each impregnant step to crack up the infiltrated carbon and allow additional pitch to enter the microstructure during the next impregnation cycle. The impregnated composites are then given a final heat treatment in the range 2500.degree. to 3100.degree. C. to fully graphitize the fibers and the matrix carbon. The composites are then infiltrated with pyrolytic carbon by chemical vapor deposition in the range 1000.degree. C. to 1300.degree. C. at a reduced. pressure.

  20. Carbon Capture (Carbon Cycle 2.0)

    ScienceCinema (OSTI)

    Smit, Berend

    2011-06-08

    Berend Smit speaks at the Carbon Cycle 2.0 kick-off symposium Feb. 3, 2010. We emit more carbon into the atmosphere than natural processes are able to remove - an imbalance with negative consequences. Carbon Cycle 2.0 is a Berkeley Lab initiative to provide the science needed to restore this balance by integrating the Labs diverse research activities and delivering creative solutions toward a carbon-neutral energy future. http://carboncycle2.lbl.gov/

  1. NiW and NiRu Bimetallic Catalysts for Ethylene Steam Reforming: Alternative Mechanisms for Sulfur Resistance

    SciTech Connect (OSTI)

    Rangan, M.; Yung, M. M.; Medlin, J. W.

    2012-06-01

    Previous investigations of Ni-based catalysts for the steam reforming of hydrocarbons have indicated that the addition of a second metal can reduce the effects of sulfur poisoning. Two systems that have previously shown promise for such applications, NiW and NiRu, are considered here for the steam reforming of ethylene, a key component of biomass derived tars. Monometallic and bimetallic Al{sub 2}O{sub 3}-supported Ni and W catalysts were employed for ethylene steam reforming in the presence and absence of sulfur. The NiW catalysts were less active than Ni in the absence of sulfur, but were more active in the presence of 50 ppm H{sub 2}S. The mechanism for the W-induced improvements in sulfur resistance appears to be different from that for Ru in NiRu. To probe reasons for the sulfur resistance of NiRu, the adsorption of S and C{sub 2}H{sub 4} on several bimetallic NiRu alloy surfaces ranging from 11 to 33 % Ru was studied using density functional theory (DFT). The DFT studies reveal that sulfur adsorption is generally favored on hollow sites containing Ru. Ethylene preferentially adsorbs atop the Ru atom in all the NiRu (111) alloys investigated. By comparing trends across the various bimetallic models considered, sulfur adsorption was observed to be correlated with the density of occupied states near the Fermi level while C{sub 2}H{sub 4} adsorption was correlated with the number of unoccupied states in the d-band. The diverging mechanisms for S and C{sub 2}H{sub 4} adsorption allow for bimetallic surfaces such as NiRu that enhance ethylene binding without accompanying increases in sulfur binding energy. In contrast, bimetallics such as NiSn and NiW appear to decrease the affinity of the surface for both the reagent and the poison.

  2. CARBON ISOTOPE AND ISOTOPOMER FRACTIONATION IN COLD DENSE CLOUD CORES

    SciTech Connect (OSTI)

    Furuya, Kenji; Aikawa, Yuri [Department of Earth and Planetary Sciences, Kobe University, Kobe 657-8501 (Japan); Sakai, Nami; Yamamoto, Satoshi, E-mail: furuya@stu.kobe-u.ac.jp [Department of Physics and Research Center for the Early Universe, University of Tokyo, Bunkyo-ku, Tokyo 113-003 (Japan)

    2011-04-10

    We construct a gas-grain chemical network model which includes carbon isotopes ({sup 12}C and {sup 13}C) with an emphasis on isotopomer-exchange reactions. Temporal variations of molecular abundances, the carbon isotope ratios ({sup 12}CX/{sup 13}CX), and the isotopomer ratios ({sup 12}C{sup 13}CX/{sup 13}C{sup 12}CX) of CCH and CCS in cold dense cloud cores are investigated by numerical calculations. We confirm that the isotope ratios of molecules, both in the gas phase and grain surfaces, are significantly different depending on whether the molecule is formed from the carbon atom (ion) or the CO molecule. Molecules formed from carbon atoms have CX/{sup 13}CX ratios greater than the elemental abundance ratio of [{sup 12}C/{sup 13}C]. On the other hand, molecules formed from CO molecules have CX/{sup 13}CX ratios smaller than the [{sup 12}C/{sup 13}C] ratio. We reproduce the observed C{sup 13}CH/{sup 13}CCH ratio in TMC-1, if the isotopomer-exchange reaction, {sup 13}CCH + H {r_reversible} C{sup 13}CH + H + 8.1 K, proceeds with the forward rate coefficient k{sub f} > 10{sup -11} cm{sup 3} s{sup -1}. However, the C{sup 13}CS/{sup 13}CCS ratio is lower than that observed in TMC-1. We then assume the isotopomer-exchange reaction catalyzed by the H atom, {sup 13}CCS + H {r_reversible} C{sup 13}CS + H + 17.4 K. In the model with this reaction, we reproduce the observed C{sup 13}CS/{sup 13}CCS, CCS/C{sup 13}CS, and CCS/{sup 13}CCS ratios simultaneously.

  3. Composite carbon foam electrode

    DOE Patents [OSTI]

    Mayer, Steven T. (San Leandro, CA); Pekala, Richard W. (Pleasant Hill, CA); Kaschmitter, James L. (Pleasanton, CA)

    1997-01-01

    Carbon aerogels used as a binder for granularized materials, including other forms of carbon and metal additives, are cast onto carbon or metal fiber substrates to form composite carbon thin film sheets. The thin film sheets are utilized in electrochemical energy storage applications, such as electrochemical double layer capacitors (aerocapacitors), lithium based battery insertion electrodes, fuel cell electrodes, and electrocapacitive deionization electrodes. The composite carbon foam may be formed by prior known processes, but with the solid particles being added during the liquid phase of the process, i.e. prior to gelation. The other forms of carbon may include carbon microspheres, carbon powder, carbon aerogel powder or particles, graphite carbons. Metal and/or carbon fibers may be added for increased conductivity. The choice of materials and fibers will depend on the electrolyte used and the relative trade off of system resistivty and power to system energy.

  4. Composite carbon foam electrode

    DOE Patents [OSTI]

    Mayer, S.T.; Pekala, R.W.; Kaschmitter, J.L.

    1997-05-06

    Carbon aerogels used as a binder for granulated materials, including other forms of carbon and metal additives, are cast onto carbon or metal fiber substrates to form composite carbon thin film sheets. The thin film sheets are utilized in electrochemical energy storage applications, such as electrochemical double layer capacitors (aerocapacitors), lithium based battery insertion electrodes, fuel cell electrodes, and electrocapacitive deionization electrodes. The composite carbon foam may be formed by prior known processes, but with the solid particles being added during the liquid phase of the process, i.e. prior to gelation. The other forms of carbon may include carbon microspheres, carbon powder, carbon aerogel powder or particles, graphite carbons. Metal and/or carbon fibers may be added for increased conductivity. The choice of materials and fibers will depend on the electrolyte used and the relative trade off of system resistivity and power to system energy. 1 fig.

  5. Method for sequencing nucleic acid molecules

    DOE Patents [OSTI]

    Korlach, Jonas; Webb, Watt W.; Levene, Michael; Turner, Stephen; Craighead, Harold G.; Foquet, Mathieu

    2006-06-06

    The present invention is directed to a method of sequencing a target nucleic acid molecule having a plurality of bases. In its principle, the temporal order of base additions during the polymerization reaction is measured on a molecule of nucleic acid, i.e. the activity of a nucleic acid polymerizing enzyme on the template nucleic acid molecule to be sequenced is followed in real time. The sequence is deduced by identifying which base is being incorporated into the growing complementary strand of the target nucleic acid by the catalytic activity of the nucleic acid polymerizing enzyme at each step in the sequence of base additions. A polymerase on the target nucleic acid molecule complex is provided in a position suitable to move along the target nucleic acid molecule and extend the oligonucleotide primer at an active site. A plurality of labelled types of nucleotide analogs are provided proximate to the active site, with each distinguishable type of nucleotide analog being complementary to a different nucleotide in the target nucleic acid sequence. The growing nucleic acid strand is extended by using the polymerase to add a nucleotide analog to the nucleic acid strand at the active site, where the nucleotide analog being added is complementary to the nucleotide of the target nucleic acid at the active site. The nucleotide analog added to the oligonucleotide primer as a result of the polymerizing step is identified. The steps of providing labelled nucleotide analogs, polymerizing the growing nucleic acid strand, and identifying the added nucleotide analog are repeated so that the nucleic acid strand is further extended and the sequence of the target nucleic acid is determined.

  6. Method for sequencing nucleic acid molecules

    DOE Patents [OSTI]

    Korlach, Jonas; Webb, Watt W.; Levene, Michael; Turner, Stephen; Craighead, Harold G.; Foquet, Mathieu

    2006-05-30

    The present invention is directed to a method of sequencing a target nucleic acid molecule having a plurality of bases. In its principle, the temporal order of base additions during the polymerization reaction is measured on a molecule of nucleic acid, i.e. the activity of a nucleic acid polymerizing enzyme on the template nucleic acid molecule to be sequenced is followed in real time. The sequence is deduced by identifying which base is being incorporated into the growing complementary strand of the target nucleic acid by the catalytic activity of the nucleic acid polymerizing enzyme at each step in the sequence of base additions. A polymerase on the target nucleic acid molecule complex is provided in a position suitable to move along the target nucleic acid molecule and extend the oligonucleotide primer at an active site. A plurality of labelled types of nucleotide analogs are provided proximate to the active site, with each distinguishable type of nucleotide analog being complementary to a different nucleotide in the target nucleic acid sequence. The growing nucleic acid strand is extended by using the polymerase to add a nucleotide analog to the nucleic acid strand at the active site, where the nucleotide analog being added is complementary to the nucleotide of the target nucleic acid at the active site. The nucleotide analog added to the oligonucleotide primer as a result of the polymerizing step is identified. The steps of providing labelled nucleotide analogs, polymerizing the growing nucleic acid strand, and identifying the added nucleotide analog are repeated so that the nucleic acid strand is further extended and the sequence of the target nucleic acid is determined.

  7. Closeout of Advanced Boron and Metal Loaded High Porosity Carbons.

    SciTech Connect (OSTI)

    Peter C. Eklund (deceased); T. C. Mike Chung; Henry C. Foley; Vincent H. Crespi

    2011-05-01

    The Penn State effort explored the development of new high-surface-area materials for hydrogen storage, materials that could offer enhancement in the hydrogen binding energy through a direct chemical modification of the framework in high specific-surface-area platforms. The team chemically substituted boron into the hexagonal sp2 carbon framework, dispersed metal atoms bound to the boro-carbon structure, and generated the theory of novel nanoscale geometries that can enhance storage through chemical frustration, sheet curvature, electron deficiency, large local fields and mixed hybridization states. New boro-carbon materials were synthesized by high temperature plasma, pyrolysis of boron-carbon precursor molecules, and post-synthesis modification of carbons. Hydrogen uptake has been assessed, and several promising leads have been identified, with the requirement to simultaneously optimize total surface area while maintaining the enhanced hydrogen binding energies already demonstrated.

  8. Functionalized carbon nanotubes and nanofibers for biosensing applications

    SciTech Connect (OSTI)

    Wang, Jun; Lin, Yuehe

    2008-07-30

    This review summarizes the recent advances of carbon nanotube (CNT) and carbon nanofiber (CNF)-based electrochemical biosensors with an emphasis on the applications of CNTs. Carbon nanotubes and carbon nanofibers have unique electric, electrocatalytic, and mechanical properties which make them efficient materials for the use in electrochemical biosensor development. In this article, the functionalization of CNTs for biosensors is simply discussed. The electrochemical biosensors based on CNT and their various applications, e.g., measurement of small biological molecules and environmental pollutants, detection of DNA, and immunosensing of disease biomarkers, are reviewed. Moreover, the development of carbon nanofiber-based electrochemical biosensors and their applications are outlined. Finally, some challenges are discussed in the conclusion.

  9. Potential Problems with Ethylene-Vinyl Acetate for Photovoltaic Packaging (Poster)

    SciTech Connect (OSTI)

    Kempe, M. D.; Jorgensen, G. J.; Terwilliger, K, M.; McMahon, T. J.; Kennedy, C. E.; Borek, T. T.

    2006-05-01

    Photovoltaic (PV) devices are typically encapsulated using ethylene-vinyl acetate (EVA) to provide mechanical support electrical isolation, optical coupling, and protection against environmental exposure. Under exposure to atmospheric water and/or ultraviolet radiation, EVA will decompose to produce acetic acid, lowering the pH and increasing the surface corrosion rates of embedded devices. Even though acetic acid is produced at a very slow rate it may not take much to catalyze reactions that lead to rapid module deterioration. Another consideration is that the glass transition of EVA, as measured using dynamic mechanical analysis, begins at temperatures of about -15 C. Temperatures lower than this can be reached for extended periods of time in some climates. Due to increased moduli below the glass transition temperature, a module may be more vulnerable to damage if a mechanical load is applied by snow or wind at low temperatures. Modules using EVA should not be rated for use at such low temperatures without additional low-temperature mechanical testing beyond the scope of UL 1703.

  10. Effect of a uniform electric field on soot in laminar premixed ethylene/air flames

    SciTech Connect (OSTI)

    Wang, Y.; Yao, Q. [Key Laboratory of Thermal Science and Power Engineering of Ministry of Education, Department of Thermal Engineering, Tsinghua University, 100084 Beijing (China); Nathan, G.J. [School of Mechanical Engineering, Centre for Energy Technology, The University of Adelaide, S.A. 5005 (Australia); Alwahabi, Z.T.; King, K.D.; Ho, K. [School of Chemical Engineering, Centre for Energy Technology, The University of Adelaide, S.A. 5005 (Australia)

    2010-07-15

    The effect of a nominally uniform electric field on the initially uniform distribution of soot has been assessed for laminar premixed ethylene/air flames from a McKenna burner. An electrophoretic influence on charged soot particles was measured through changes to the deposition rate of soot on the McKenna plug, using laser extinction (LE). Soot volume fraction was measured in situ using laser-induced incandescence (LII). Particle size and morphologies were assessed through ex situ transmission electron microscopy (TEM) using thermophoretic sampling particle diagnostics (TSPD). The results show that the majority of these soot particles are positively charged. The presence of a negatively charged plug was found to decrease the particle residence times in the flame and to influence the formation and oxidation progress. A positively charged plug has the opposite effect. The effect on soot volume fraction, particles size and morphology with electric field strength is also reported. Flame stability was also found to be affected by the presence of the electric field, with the balance of the electrophoretic force and drag force controlling the transition to unstable flame flicker. The presence of charged species generated by the flame was found to reduce the dielectric field strength to one seventh that of air. (author)

  11. Transsinusoidal Portal Vein Embolization with Ethylene Vinyl Alcohol Copolymer (Onyx): A Feasibility Study in Pigs

    SciTech Connect (OSTI)

    Smits, Maarten L. J.; Vanlangenhove, Peter Sturm, Emiel J. C.; Bosch, Maurice A. A. J. van den; Hav, Monirath Praet, Marleen; Vente, Maarten A. D.; Snaps, Frederic R.; Defreyne, Luc

    2012-10-15

    Purpose: Portal vein embolization is performed to increase the future liver remnant before liver surgery in patients with liver malignancies. This study assesses the feasibility of a transsinusoidal approach for portal vein embolization (PVE) with the ethylene vinyl alcohol copolymer, Onyx. Methods: Indirect portography through contrast injection in the cranial mesenteric artery was performed in eight healthy pigs. Onyx was slowly injected through a microcatheter from a wedged position in the hepatic vein and advanced through the liver lobules into the portal system. The progression of Onyx was followed under fluoroscopy, and the extent of embolization was monitored by indirect portography. The pigs were euthanized immediately (n = 2), at 7 days (n = 4), or at 21 days postprocedure (n = 2). All pigs underwent necropsy and the ex vivo livers were grossly and histopathologically analyzed. Results: Transsinusoidal PVE was successfully performed in five of eight pigs (63%). In 14 of 21 injections (67%), a segmental portal vein could be filled completely. A mean of 1.6 liver lobes per pig was embolized (range 1-2 lobes). There were no periprocedural adverse events. Focal capsular scarring was visible on the surface of two resected livers, yet the capsules remained intact. Histopathological examination showed no signs of recanalization or abscess formation. Mild inflammatory reaction to Onyx was observed in the perivascular parenchyma. Conclusions: The porcine portal vein can be embolized through injection of Onyx from a wedged position in the hepatic vein. Possible complications of transsinusoidal PVE and the effect on contralateral hypertrophy need further study.

  12. Experimental and modeling investigation of aromatic and polycyclic aromatic hydrocarbon formation in a premixed ethylene flame

    SciTech Connect (OSTI)

    Castaldi, M.J.; Marinov, N.M.; Melius, C.F.

    1996-02-01

    Experimental and detailed chemical kinetic modeling has been performed to investigate aromatic and polyaromatic hydrocarbon formation pathways in a rich, sooting, ethylene-oxygen-argon premixed flame. An atmospheric pressure, laminar flat flame operated at an equivalence ratio of 2.5 was used to acquire experimental data for model validation. Gas composition analysis was conducted by an on-line gas chromatograph/mass spectrometer (GC/MS) technique. Measurements were made in the flame and post-flame zone for a number of low molecular weight species, aliphatics, aromatics and polycyclic aromatic hydrocarbons (PAHs) ranging from two to five-aromatic fused rings. The modeling results show the key reaction sequences leading to aromatic and polycyclic aromatic hydrocarbon growth involve the combination of resonantly stabilized radicals. In particular, propargyl and 1-methylallenyl combination reactions lead to benzene and methyl substituted benzene formation, while polycyclic aromatics are formed from cyclopentadienyl radicals and fused rings that have a shared C{sub 5} side structure. Naphthalene production through the reaction step of cyclopentadienyl self-combination and phenanthrene formation from indenyl and cyclopentadienyl combination were shown to be important in the flame modeling study. The removal of phenyl by O{sub 2} leading to cyclopentadienyl formation is expected to play a pivotal role in the PAH or soot precursor growth process under fuel-rich oxidation conditions.

  13. Shrinkage and recyclability of poly(1,2-ethylene-bis(dimethylsiloxane))

    SciTech Connect (OSTI)

    Samara, M.; Loy, D.A.

    1998-08-01

    Non-shrinking polymers are desirable as encapsulants for strain-free packaging for electronics. Ring-opening polymerizations of cyclic monomers such as lactams, cyclic ethers, and cyclic oligosiloxanes have proven an effective strategy for reducing shrinkage. In this report the authors examined the loss of volume during the ring-opening polymerization of neat 2,2,5,5-tetramethyl-l-oxa-2,5-disilacyclopentane to give poly(1,2-ethylene-bis(dimethyl-siloxane)). Monomer 1 is under sufficient strain (8--12 kcal/mole) to permit its facile base-catalyzed polymerization to afford high molecular polymer. Monomer 1 was prepared by hydrolyzing and condensing either 1,2-bis(chlorodimethylsilyl)ethane or 1,m2-bis(dimethylethoxysilyl)ethane to give a low molecular weight oligomer. Pyrolysis of this oligomer with potassium hydroxide at 280 C afforded the cyclic monomer in good yield (60--70%). The ease with which the oligomer can be converted to monomer also led the authors to investigate the potential for recycling the high molecular weight polymer.

  14. Acetylenic carbon allotrope

    DOE Patents [OSTI]

    Lagow, Richard J. (6204 Shadow Mountain Dr., Austin, TX 78731)

    1998-01-01

    A fourth allotrope of carbon, an acetylenic carbon allotrope, is described. The acetylenic carbon allotropes of the present invention are more soluble than the other known carbon allotropes in many common organic solvents and possesses other desirable characteristics, e.g. high electron density, ability to burn cleanly, and electrical conductive properties. Many uses for this fourth allotrope are described herein.

  15. Acetylenic carbon allotrope

    DOE Patents [OSTI]

    Lagow, Richard J. (6204 Shadow Mountain Dr., Austin, TX 78731)

    1999-01-01

    A fourth allotrope of carbon, an acetylenic carbon allotrope, is described. The acetylenic carbon allotropes of the present invention are more soluble than the other known carbon allotropes in many common organic solvents and possesses other desirable characteristics, e.g. high electron density, ability to burn cleanly, and electrical conductive properties. Many uses for this fourth allotrope are described herein.

  16. Carbon Nanotube Based Sensors

    SciTech Connect (OSTI)

    Jiang, Mian; Lin, Yuehe

    2006-11-01

    This review article provides a comprehensive review on sensors and biosensors based on functionalized carbon nanotubes.

  17. Acetylenic carbon allotrope

    DOE Patents [OSTI]

    Lagow, R.J.

    1998-02-10

    A fourth allotrope of carbon, an acetylenic carbon allotrope, is described. The acetylenic carbon allotropes of the present invention are more soluble than the other known carbon allotropes in many common organic solvents and possesses other desirable characteristics, e.g. high electron density, ability to burn cleanly, and electrical conductive properties. Many uses for this fourth allotrope are described herein. 17 figs.

  18. Carbon Monoxide Environmental Public

    E-Print Network [OSTI]

    The National Workgroup on Carbon Monoxide Surveillance Formed in April 2005 Membership: EPHT grantees Academic

  19. The adsorption properties of CO molecules on single-layer graphene nanoribbons

    SciTech Connect (OSTI)

    Yi, Chenglong; Wang, Weidong, E-mail: wangwd@mail.xidian.edu.cn; Shen, Cuili [School of Electrical and Mechanical Engineering, Xidian University, Xi'an 710071 (China)] [School of Electrical and Mechanical Engineering, Xidian University, Xi'an 710071 (China)

    2014-03-15

    The adsorption properties of CO molecules on graphene nanoribbons (GRNs) are studied through the molecular dynamics (MD) method. The AIREBO and LJ potentials are used to describe the C-C bonds in GNR and the interactions between the carbon atoms in GNR and CO molecules, respectively. The influences of the environmental pressure and charge density on the adsorption properties of CO molecules on GRNs are taken into account in this study. The effects of charges carried by GNRs on the adsorption properties are investigated in two aspects: atom distribution and energy evolution. Its observation from the results shows that the Coulomb force plays a more important role in the adsorption phenomenon than the van der Waals force, and the higher the charge density is, the larger the amount of the adsorbed CO molecules becomes. Low charge densities (<3.291 C/m{sup 2}) do little for the system, that is to say, the GNRs present similar properties to the ones with no charges. However, relatively high charge densities (>4.937 C/m{sup 2}) have an obvious effect on the whole system. The results also indicate that the environmental pressure has great influence on the adsorption properties of COs on GRN, and the higher the pressure is, the greater the adsorption energy becomes.

  20. Mesoporous carbon materials

    DOE Patents [OSTI]

    Dai, Sheng; Fulvio, Pasquale Fernando; Mayes, Richard T.; Wang, Xiqing; Sun, Xiao-Guang; Guo, Bingkun

    2014-09-09

    A conductive mesoporous carbon composite comprising conductive carbon nanoparticles contained within a mesoporous carbon matrix, wherein the conductive mesoporous carbon composite possesses at least a portion of mesopores having a pore size of at least 10 nm and up to 50 nm, and wherein the mesopores are either within the mesoporous carbon matrix, or are spacings delineated by surfaces of said conductive carbon nanoparticles when said conductive carbon nanoparticles are fused with each other, or both. Methods for producing the above-described composite, devices incorporating them (e.g., lithium batteries), and methods of using them, are also described.

  1. Atomic Rydberg Reservoirs for Polar Molecules

    E-Print Network [OSTI]

    Zhao, Bo; Pupillo, Guido; Zoller, Peter

    2011-01-01

    We discuss laser dressed dipolar and Van der Waals interactions between atoms and polar molecules, so that a cold atomic gas with laser admixed Rydberg levels acts as a designed reservoir for both elastic and inelastic collisional processes. The elastic scattering channel is characterized by large elastic scattering cross sections and repulsive shields to protect from close encounter collisions. In addition, we discuss a dissipative (inelastic) collision where a spontaneously emitted photon carries away (kinetic) energy of the collision partners, thus providing a significant energy loss in a single collision. This leads to the scenario of rapid thermalization and cooling of a molecule in the mK down to the \\mu K regime by cold atoms.

  2. Atomic Rydberg Reservoirs for Polar Molecules

    E-Print Network [OSTI]

    Bo Zhao; Alexander Glätzle; Guido Pupillo; Peter Zoller

    2011-12-18

    We discuss laser dressed dipolar and Van der Waals interactions between atoms and polar molecules, so that a cold atomic gas with laser admixed Rydberg levels acts as a designed reservoir for both elastic and inelastic collisional processes. The elastic scattering channel is characterized by large elastic scattering cross sections and repulsive shields to protect from close encounter collisions. In addition, we discuss a dissipative (inelastic) collision where a spontaneously emitted photon carries away (kinetic) energy of the collision partners, thus providing a significant energy loss in a single collision. This leads to the scenario of rapid thermalization and cooling of a molecule in the mK down to the \\mu K regime by cold atoms.

  3. Automated imaging system for single molecules

    DOE Patents [OSTI]

    Schwartz, David Charles; Runnheim, Rodney; Forrest, Daniel

    2012-09-18

    There is provided a high throughput automated single molecule image collection and processing system that requires minimal initial user input. The unique features embodied in the present disclosure allow automated collection and initial processing of optical images of single molecules and their assemblies. Correct focus may be automatically maintained while images are collected. Uneven illumination in fluorescence microscopy is accounted for, and an overall robust imaging operation is provided yielding individual images prepared for further processing in external systems. Embodiments described herein are useful in studies of any macromolecules such as DNA, RNA, peptides and proteins. The automated image collection and processing system and method of same may be implemented and deployed over a computer network, and may be ergonomically optimized to facilitate user interaction.

  4. The X(3872) boson: Molecule or charmonium

    SciTech Connect (OSTI)

    Suzuki, Mahiko

    2005-08-01

    It has been argued that the mystery boson X(3872) is a molecular state consisting of primarily D{sup 0}{bar D}*{sup 0} + {bar D}{sup 0}D*{sup 0}. In contrast, apparent puzzles and potential difficulties have been pointed out for the charmonium assignment of X(3872). They examine several aspects of these alternatives by semi-quantitative methods since quantitatively accurate results are often hard to reach on them. they point out that some of the observed properties of X(3872), in particular, the binding and the production rates are incompatible with the molecule interpretation. Despite puzzles and obstacles, X(3872) may fit more likely to the excited {sup 3}P{sub 1} charmonium than to the molecule after the mixing of c{bar c} with D{bar D}* + {bar D}D* is taken into account.

  5. Quantum Error Correction with magnetic molecules

    E-Print Network [OSTI]

    José J. Baldoví; Salvador Cardona-Serra; Juan M. Clemente-Juan; Luis Escalera-Moreno; Alejandro Gaita-Ariño; Guillermo Mínguez Espallargas

    2014-08-22

    Quantum algorithms often assume independent spin qubits to produce trivial $|\\uparrow\\rangle=|0\\rangle$, $|\\downarrow\\rangle=|1\\rangle$ mappings. This can be unrealistic in many solid-state implementations with sizeable magnetic interactions. Here we show that the lower part of the spectrum of a molecule containing three exchange-coupled metal ions with $S=1/2$ and $I=1/2$ is equivalent to nine electron-nuclear qubits. We derive the relation between spin states and qubit states in reasonable parameter ranges for the rare earth $^{159}$Tb$^{3+}$ and for the transition metal Cu$^{2+}$, and study the possibility to implement Shor's Quantum Error Correction code on such a molecule. We also discuss recently developed molecular systems that could be adequate from an experimental point of view.

  6. Pion-capture probabilities in organic molecules

    SciTech Connect (OSTI)

    Jackson, D.F.; Lewis, C.A.; O'Leary, K.

    1982-06-01

    Experimental results are presented for atomic-capture probabilities of negative pions in organic molecules. The data are analyzed in terms of atomic and molecular models. This analysis shows that the Fermi-Teller law (Z law) and its modifications do not give an adequate description of the data, but that a mesomolecular model together with hydrogen transfer contains the features essential to fit the data. Clear evidence is given for chemical effects in the pion-capture process.

  7. Table 5. List of compounds identified for the MBO canister T-2 and their precision A certified can of ethylene (10.06 ppmv)and neohexane (10.01

    E-Print Network [OSTI]

    Collins, Gary S.

    -PENTANE ETHYLENE N-PENTANE PROPANE PROPYNE PROPENE 2,2-DIMETHYLBUTANE I-BUTANE 2-METHYLPENTANE N-BUTANE 3

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

    SciTech Connect (OSTI)

    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.

  9. Atomic Carbon in the Envelopes of Carbon-Rich Post-AGB Stars

    E-Print Network [OSTI]

    G. R. Knapp; M. Crosas; K. Young; Z. Ivezic

    1999-12-23

    Atomic carbon has been detected in the envelopes of three carbon-rich evolved stars: HD 44179 (=AFGL 915, the `Red Rectangle'); HD 56126; and, tentatively, the carbon star V Hya. This brings to seven the number of evolved star envelopes in which CI has been detected. Upper limits were found for several other stars, including R CrB. CI was not detected in several oxygen rich post asymptotic giant branch (AGB) stars (OH231.8+4.2, for example), although it is detected in their carbon-rich analogues. Two trends are evident in the data. First, circumstellar envelopes with detectable CI are overwhelmingly carbon rich, suggesting that much of the CI is produced by the dissociation of molecules other than CO. Second, the more evolved the envelope away from the AGB, the higher is the CI/CO ratio. The oxygen-rich supergiant star Alpha Ori remains the only oxygen rich star with a wind containing detectable CI. These data suggest an evolutionary sequence for the CI/CO ratio in cool circumstellar envelopes. This ratio is small (a few %) while the star is on the AGB, and the CI is located in the outer envelope and produced by photodissociation. The ratio increases to about 0.5 as the star evolves away from the AGB because of the dissociation of CO and other carbon-bearing molecules by shocks caused by the fast winds which appear at the end of evolution on the AGB. Finally, the ratio becomes >> 1 as the central star becomes hot enough to photodissociate CO.

  10. Features of the spectral dependences of transmittance of organic semiconductors based on tert-butyl substituted lutetium phthalocyanine molecules

    SciTech Connect (OSTI)

    Belogorokhov, I. A.; Tikhonov, E. V.; Dronov, M. A.; Belogorokhova, L. I.; Ryabchikov, Yu. V.; Tomilova, L. G.; Khokhlov, D. R.

    2011-11-15

    Vibronic properties of organic semiconductors based on tert-butyl substituted phthalocyanine lutetium diphthalocyanine molecules are studied by IR and Raman spectroscopy. It is shown that substitution of several carbon atoms in initial phthalocyanine (Pc) ligands with {sup 13}C isotope atoms causes a spectral shift in the main absorption lines attributed to benzene, isoindol, and peripheral C-H groups. A comparison of spectral characteristics showed that the shift can vary from 3 to 1 cm{sup -1}.

  11. Effect of carbon dioxide and nitrogen on the diffusivity of methane confined in nano-porous carbon aerogel

    SciTech Connect (OSTI)

    Mavila Chathoth, Suresh; He, Lilin; Mamontov, Eugene; Melnichenko, Yuri B

    2012-01-01

    The microscopic diffusivity of methane (CH{sub 4}) confined in nano-porous carbon aerogel was investigated as a function of added carbon dioxide (CO{sub 2}) and nitrogen (N{sub 2}) pressure using quasi-elastic neutron scattering (QENS). In the range of the external pressure of 1-2.5 MPa, the self-diffusivity of methane was found to increase with CO{sub 2} pressure and remain practically unchanged in the N{sub 2} environment. Increasing mobility of methane with CO{sub 2} pressure suggests that the adsorbed CH4 molecules become gradually replaced by CO{sub 2} on the surface of carbon aerogel pores, whereas the presence of N{sub 2} does not induce the replacement. The molecular mobility of the methane, with or without added carbon dioxide and nitrogen, is described by the unrestricted diffusion model, which is characteristic of methane compressed in small pores. On the other hand, both nitrogen and carbon dioxide molecules in carbon aerogel, when studied alone, with no methane present, follow a jump diffusion process, characteristic of the molecular mobility in the densified adsorbed layers on the surface of the aerogel pores.

  12. THE ABUNDANCE OF CARBON DIOXIDE ICE IN THE QUIESCENT INTRACLOUD MEDIUM D. C. B. Whittet,1,2

    E-Print Network [OSTI]

    Gerakines, Perry

    THE ABUNDANCE OF CARBON DIOXIDE ICE IN THE QUIESCENT INTRACLOUD MEDIUM D. C. B. Whittet,1,2 S. S: ISM: lines and bands -- ISM: molecules 1. INTRODUCTION Carbon dioxide (CO2) has proven to be a common in the cold, quiescent regions of molecular clouds, i.e., in the ``intracloud medium'' (ICM), remote from

  13. 2 Accessibility of pores in coal to methane and carbon dioxide 3 Yuri B. Melnichenko a,b,

    E-Print Network [OSTI]

    1 2 Accessibility of pores in coal to methane and carbon dioxide 3 Yuri B. Melnichenko a,b, , Lilin inorganic and organic solutes (including 56 hydrocarbons) and gaseous species (e.g. carbon dioxide, CO2, the chemical and physical properties of the solid and fluid phases collectively dictate how fluid 35molecules

  14. Carbon fuel cells with carbon corrosion suppression

    DOE Patents [OSTI]

    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.

  15. Electrochemical deposition of small molecules for electronic materials 

    E-Print Network [OSTI]

    Allwright, Emily Marieke

    2014-11-27

    The method of the deposition of films of small molecules for use in electronic applications is just as important as the molecule design itself as the film’s morphology and continuity influence the performance of the ...

  16. Modeling and analysis of single-molecule experiments

    E-Print Network [OSTI]

    Witkoskie, James B

    2005-01-01

    Single molecule experiments offer a unique window into the molecular world. This window allows us to distinguish the behaviors of individual molecules from the behavior of bulk by observing rare events and heterogeneity ...

  17. Microfluidics for biological measurements with single-molecule resolution

    E-Print Network [OSTI]

    Huang, Yanyi

    Microfluidics for biological measurements with single-molecule resolution§ Aaron M Streets1-molecule resolution in order to accurately recapitulate population distributions. Microfluidic technology has proven handling, small volume manipulation, and high throughput capabilities of microfluidic devices

  18. Carbon Nanostructure-Based Sensors

    E-Print Network [OSTI]

    Sarkar, Tapan

    2012-01-01

    Control of Single-Walled Carbon Nanotube Functionalization.M. S. Characterizing carbon nanotube samples with resonancewith a Single-Walled Carbon Nanotube Capacitor. Science

  19. Large Magnetization at Carbon Surfaces

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Large Magnetization at Carbon Surfaces Large Magnetization at Carbon Surfaces Print Wednesday, 31 August 2011 00:00 From organic matter to pencil lead, carbon is a versatile...

  20. Metallic carbon materials

    DOE Patents [OSTI]

    Cohen, Marvin Lou (Berkeley, CA); Crespi, Vincent Henry (Darien, IL); Louie, Steven Gwon Sheng (Berkeley, CA); Zettl, Alexander Karlwalter (Kensington, CA)

    1999-01-01

    Novel metallic forms of planar carbon are described, as well as methods of designing and making them. Nonhexagonal arrangements of carbon are introduced into a graphite carbon network essentially without destroying the planar structure. Specifically a form of carbon comprising primarily pentagons and heptagons, and having a large density of states at the Fermi level is described. Other arrangements of pentagons and heptagons that include some hexagons, and structures incorporating squares and octagons are additionally disclosed. Reducing the bond angle symmetry associated with a hexagonal arrangement of carbons increases the likelihood that the carbon material will have a metallic electron structure.

  1. Chemical Genetics: Elucidating Biological Systems with Small-Molecule Compounds

    E-Print Network [OSTI]

    Nghiem, Paul

    Chemical Genetics: Elucidating Biological Systems with Small-Molecule Compounds Masaoki Kawasumi1 and Paul Nghiem1,2 Chemical genetics employs diverse small-molecule compounds to elucidate biological chemical genetic approach, whereas the reverse approach involves small molecules targeting a single protein

  2. Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries

    E-Print Network [OSTI]

    Leung, Kevin; Foster, Michael E; Ma, Yuguang; del la Hoz, Julibeth M Martinez; Sai, Na; Balbuena, Perla B

    2014-01-01

    Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab initio molecular dynamics (AIMD), and quantum chemistry techniques to examine excess-electron-induced FEC molecular decomposition mechanisms that lead to FEC-modified SEI. We consider one- and two-electron reactions using cluster models and explicit interfaces between liquid electrolyte and model Li(x)Si(y) surfaces, respectively. FEC is found to exhibit more varied reaction pathways than unsubstituted ethylene carbonate. The initial bond-breaking events and products of one- and two-electron reactions are qualitatively similar, with a fluoride ion detached in both cases. However, most one-electron products are charge-neutral, not anionic, and may not coalesce to form effective Li+-conducting SEI unless they are further reduced or take part in other reactions. The implication...

  3. Metallic Carbon Nanotubes and Ag Nanocrystals

    SciTech Connect (OSTI)

    Brus, Louis E

    2014-03-04

    The goal of this DOE solar energy research was to understand how visible light interacts with matter, and how to make electric excitations evolve into separated electrons and holes in photovoltaic cells, especially in nanoparticles and nanowires. Our specific experiments focused on A) understanding plasmon enhanced spectroscopy and charge-transfer (metal-to-molecule) photochemistry on the surface of metallic particles and B) the spectroscopy and photochemistry of carbon nanotubes and graphene. I also worked closely with R. Friesner on theoretical studies of photo-excited electrons near surfaces of titanium dioxide nanoparticles; this process is relevant to the Gratzel photovoltaic cell.

  4. Identification of cell density signal molecule

    DOE Patents [OSTI]

    Schwarz, R.I.

    1998-04-21

    Disclosed herein is a novel proteinaceous cell density signal molecule (CDS) between 25 and 35 kD, which is secreted by fibroblastic primary avian tendon cells in culture, and causes the cells to self-regulate their proliferation and the expression of differentiated function. It effects an increase of procollagen production in avian tendon cell cultures of ten fold while proliferation rates are decreased. CDS, and the antibodies which recognize them, are important for the development of diagnostics and treatments for injuries and diseases involving connective tissues, particularly tendon. Also disclosed are methods of production and use. 2 figs.

  5. Identification of cell density signal molecule

    DOE Patents [OSTI]

    Schwarz, Richard I. (Oakland, CA)

    1998-01-01

    Disclosed herein is a novel proteinaceous cell density signal molecule (CDS) between 25 and 35 kD, which is secreted by fibroblastic primary avian tendon cells in culture, and causes the cells to self-regulate their proliferation and the expression of differentiated function. It effects an increase of procollagen production in avian tendon cell cultures of ten fold while proliferation rates are decreased. CDS, and the antibodies which recognize them, are important for the development of diagnostics and treatments for injuries and diseases involving connective tissues, particularly tendon. Also disclosed are methods of production and use.

  6. Covalent Bonding in Actinide Sandwich Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit theCovalent Bonding in Actinide Sandwich Molecules Print Glenn Seaborg was one

  7. Covalent Bonding in Actinide Sandwich Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit theCovalent Bonding in Actinide Sandwich Molecules Print Glenn Seaborg was

  8. Biomimetic Dye Molecules for Solar Cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 OutreachProductswsicloudwsiclouddenDVA N C E D B L O OLaura|BilayerBiomimetic Dye Molecules for Solar Cells

  9. Biomimetic Dye Molecules for Solar Cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room News PublicationsAudits & InspectionsBerylliumBiomimetic Dye Molecules for Solar Cells

  10. Carbon nanotube nanoelectrode arrays

    DOE Patents [OSTI]

    Ren, Zhifeng (Newton, MA); Lin, Yuehe (Richland, WA); Yantasee, Wassana (Richland, WA); Liu, Guodong (Fargo, ND); Lu, Fang (Burlingame, CA); Tu, Yi (Camarillo, CA)

    2008-11-18

    The present invention relates to microelectode arrays (MEAs), and more particularly to carbon nanotube nanoelectrode arrays (CNT-NEAs) for chemical and biological sensing, and methods of use. A nanoelectrode array includes a carbon nanotube material comprising an array of substantially linear carbon nanotubes each having a proximal end and a distal end, the proximal end of the carbon nanotubes are attached to a catalyst substrate material so as to form the array with a pre-determined site density, wherein the carbon nanotubes are aligned with respect to one another within the array; an electrically insulating layer on the surface of the carbon nanotube material, whereby the distal end of the carbon nanotubes extend beyond the electrically insulating layer; a second adhesive electrically insulating layer on the surface of the electrically insulating layer, whereby the distal end of the carbon nanotubes extend beyond the second adhesive electrically insulating layer; and a metal wire attached to the catalyst substrate material.

  11. Chemical reactions at the single molecule level Two molecules may have greater stability as a complex or as

    E-Print Network [OSTI]

    Albert, Réka

    Chemical reactions at the single molecule level · Two molecules may have greater stability is the more favorable one · For two molecules to undergo a chemical reaction, they must encounter each other. · In a gaseous mixture of two molecular species the average probability that a reaction takes place is = (c dt

  12. ESM 271 Carbon Footprints and Carbon Accounting Instructor: Sangwon Suh

    E-Print Network [OSTI]

    California at Santa Barbara, University of

    1 ESM 271 Carbon Footprints and Carbon Accounting Instructor: Sangwon Suh Bren hall 3422, suh Week 1: Introduction to carbon footprint and carbon account - Background: carbon awareness, major out a report or a web site about carbon footprint results of a product or of a company. Write a two

  13. Big Sky Carbon Atlas

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    (Acknowledgment to the Big Sky Carbon Sequestration Partnership (BSCSP); see home page at http://www.bigskyco2.org/)

  14. Metal filled porous carbon

    DOE Patents [OSTI]

    Gross, Adam F. (Los Angeles, CA); Vajo, John J. (West Hills, CA); Cumberland, Robert W. (Malibu, CA); Liu, Ping (Irvine, CA); Salguero, Tina T. (Encino, CA)

    2011-03-22

    A porous carbon scaffold with a surface and pores, the porous carbon scaffold containing a primary metal and a secondary metal, where the primary metal is a metal that does not wet the surface of the pores of the carbon scaffold but wets the surface of the secondary metal, and the secondary metal is interspersed between the surface of the pores of the carbon scaffold and the primary metal.

  15. Modeling and simulation of Li-ion conduction in poly(ethylene oxide)

    SciTech Connect (OSTI)

    Gitelman, L. [Faculty of Applied Mathematics, Technion, Haifa 32000 (Israel); Israeli, M. [Faculty of Computer Science, Technion, Haifa 32000 (Israel); Averbuch, A. [School of Computer Science, Tel Aviv University, Tel Aviv 69978 (Israel)], E-mail: amir@math.tau.ac.il; Nathan, M. [School of Electrical Engineering, Tel Aviv University, Tel Aviv 69978 (Israel); Schuss, Z. [School of Mathematical Sciences, Department of Applied Mathematics, Tel Aviv University, Tel Aviv 69978 (Israel); Golodnitsky, D. [School of Chemistry, Tel Aviv University, Tel Aviv 69978 (Israel)

    2007-12-10

    Polyethylene oxide (PEO) containing a lithium salt (e.g., LiI) serves as a solid polymer electrolyte (SPE) in thin-film batteries and its ionic conductivity is a key parameter of their performance. We model and simulate Li{sup +} ion conduction in a single PEO molecule. Our simplified stochastic model of ionic motion is based on an analogy between protein channels of biological membranes that conduct Na{sup +}, K{sup +}, and other ions, and the PEO helical chain that conducts Li{sup +} ions. In contrast with protein channels and salt solutions, the PEO is both the channel and the solvent for the lithium salt (e.g., LiI). The mobile ions are treated as charged spherical Brownian particles. We simulate Smoluchowski dynamics in channels with a radius of ca. 0.1 nm and study the effect of stretching and temperature on ion conductivity. We assume that each helix (molecule) forms a random angle with the axis between these electrodes and the polymeric film is composed of many uniformly distributed oriented boxes that include molecules with the same direction. We further assume that mechanical stretching aligns the molecular structures in each box along the axis of stretching (intra-box alignment). Our model thus predicts the PEO conductivity as a function of the stretching, the salt concentration and the temperature. The computed enhancement of the ionic conductivity in the stretch direction is in good agreement with experimental results. The simulation results are also in qualitative agreement with recent theoretical and experimental results.

  16. Carbon Footprint Towson University

    E-Print Network [OSTI]

    Fath, Brian D.

    Carbon Footprint Towson University GHG Inventory for Educational Institutes Getting Starting.TM The Carbon Footprint 8 The Constellation Experience A Broad Inventory 1. Scope I-Direct Emissions works.TM The Carbon Footprint 10 The Constellation Experience A Broad Inventory 3. Scope III

  17. Intro to Carbon Sequestration

    ScienceCinema (OSTI)

    None

    2010-01-08

    NETL's Carbon Sequestration Program is helping to develop technologies to capture, purify, and store carbon dioxide (CO2) in order to reduce greenhouse gas emissions without adversely influencing energy use or hindering economic growth. Carbon sequestration technologies capture and store CO2 that would otherwise reside in the atmosphere for long periods of time.

  18. Intro to Carbon Sequestration

    SciTech Connect (OSTI)

    2008-03-06

    NETL's Carbon Sequestration Program is helping to develop technologies to capture, purify, and store carbon dioxide (CO2) in order to reduce greenhouse gas emissions without adversely influencing energy use or hindering economic growth. Carbon sequestration technologies capture and store CO2 that would otherwise reside in the atmosphere for long periods of time.

  19. Modelling proton transfer in water molecule chains

    E-Print Network [OSTI]

    Artem Korzhimanov; Mattias Marklund; Tatiana Shutova; Goran Samuelsson

    2011-08-22

    The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better understood in terms of simplified model problems. Here we have tested, analytically and numerically, a model describing the classical proton hopping process in molecular water chains. In order to capture the main features of the proton hopping process in such molecular chains, we use a simplified model for our analysis. In particular, our discrete model describes a 1D chain of water molecules situated in an external protein channel structure, and each water molecule is allowed to oscillate around its equilibrium point in this system, while the protons are allowed to move along the line of neighboring oxygen atoms. The occurrence and properties of nonlinear solitary transport structures, allowing for much faster proton transport, are discussed, and the possible implications of these findings for biological systems are emphasized.

  20. Toroidal nanotraps for cold polar molecules

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Salhi, Marouane; Passian, Ali; Siopsis, George

    2015-09-14

    Electronic excitations in metallic nanoparticles in the optical regime that have been of great importance in surface-enhanced spectroscopy and emerging applications of molecular plasmonics, due to control and confinement of electromagnetic energy, may also be of potential to control the motion of nanoparticles and molecules. Here, we propose a concept for trapping polarizable particles and molecules using toroidal metallic nanoparticles. Specifically, gold nanorings are investigated for their scattering properties and field distribution to computationally show that the response of these optically resonant particles to incident photons permit the formation of a nanoscale trap when proper aspect ratio, photon wavelength, andmore »polarization are considered. However, interestingly the resonant plasmonic response of the nanoring is shown to be detrimental to the trap formation. The results are in good agreement with analytic calculations in the quasistatic limit within the first-order perturbation of the scalar electric potential. The possibility of extending the single nanoring trapping properties to two-dimensional arrays of nanorings is suggested by obtaining the field distribution of nanoring dimers and trimers.« less

  1. The largest oxigen bearing organic molecule repository

    E-Print Network [OSTI]

    M. A. Requena-Torres; J. Martin-Pintado; S. Martin; M. R. Morris

    2007-09-05

    We present the first detection of complex aldehydes and isomers in three typical molecular clouds located within 200pc of the center of our Galaxy. We find very large abundances of these complex organic molecules (COMs) in the central molecular zone (CMZ), which we attribute to the ejection of COMs from grain mantles by shocks. The relative abundances of the different COMs with respect to that of CH3OH are strikingly similar for the three sources, located in very different environments in the CMZ. The similar relative abundances point toward a unique grain mantle composition in the CMZ. Studying the Galactic center clouds and objects in the Galactic disk having large abundances of COMs, we find that more saturated molecules are more abundant than the non-saturated ones. We also find differences between the relative abundance between COMs in the CMZ and the Galactic disk, suggesting different chemical histories of the grain mantles between the two regions in the Galaxy for the complex aldehydes. Different possibilities for the grain chemistry on the icy mantles in the GC clouds are briefly discussed. Cosmic rays can play an important role in the grain chemistry. With these new detections, the molecular clouds in the Galactic center appear to be one of the best laboratories for studying the formation of COMs in the Galaxy.

  2. Conformation of Oligo(Ethylene Glycol) grafted Poly(Norbornene) in solutions: A Small Angle Neutron Scattering Study

    SciTech Connect (OSTI)

    Cheng, Gang [ORNL; Melnichenko, Yuri B [ORNL; Hua, Fengjun [ORNL; Hong, Kunlun [ORNL; Wignall, George D [ORNL; Hammouda, B. [National Institute of Standards and Technology (NIST); Mays, Jimmy [ORNL

    2008-01-01

    The structure of thermo sensitive poly(methoxyoligo(ethylene glycol) norbornenyl esters) homopolymers in dilute solution was investigated by Small Angle Neutron Scattering (SANS). The homopolymers consist of a polynorbornene (PNB) backbone with a degree of polymerization (DP) of 50, and each backbone monomer has a grafted Ethylene Glycol (EG) side chain with an average DP of 6.6. The hydrophobic backbone and hydrophilic side chains interact differently with solvents depending on their polarity, which makes the conformation very sensitive to the solvent quality. The polymer conformation was studied in two solvents, d-toluene and D2O, with the aim of understanding the influence of solvent/polymer interactions on the resulting structures. It was found that in a 0.5 wt. % solution in d-toluene the polymers assume wormlike chains and gradually contract with increasing polymer concentration. In a 0.5 wt. % solution in D2O, the polymers are partially contracted at room temperature and their conformation can be described by the form factor of a rigid cylinder. The volume of the cylinder shows no concentration dependence. Furthermore, the polymers in D2O collapse at higher temperatures due to decreasing solubility of the side chains in water.

  3. The effect of multiply reflected molecules in free molecule flow over a general body 

    E-Print Network [OSTI]

    Powell, Gordon Lee

    1993-01-01

    reflected molecules to the force and moments on a test body in the flow. The test configuration consisted of two flat plates joined along one edge at a right angle to each other. When force and moment coefficients of this 90' concave wedge were compared...

  4. Quantum structural methods for atoms and molecules 1907 Quantum structural methods for atoms and molecules

    E-Print Network [OSTI]

    Simons, Jack

    of these states with electromagnetic fields lie within the realm of quantum structure theory. B3 and molecules Jack Simons B3.1.1 What does quantum chemistry try to do? Electronic structure theory describes, the fundamental assumption of the Born­Oppenheimer model is valid, but for loosely held (e.g. Rydberg) electrons

  5. The flow of liquid PDMS (10:1 v/v base to cross-linker ratio) in open, rectangular silicon micro channels, with and without a hexa-methyl-di-silazane (HMDS) or poly-tetra-fluoro-ethylene (PTFE) (120 nm) coat,

    E-Print Network [OSTI]

    channels, with and without a hexa-methyl-di-silazane (HMDS) or poly-tetra-fluoro-ethylene (PTFE) (120 nm

  6. Low energy ion-molecule reactions

    SciTech Connect (OSTI)

    Farrar, J.M. [Univ. of Rochester, NY (United States)

    1993-12-01

    This project is concerned with elucidating the dynamics of elementary ion-molecule reactions at collision energies near and below 1 eV. From measurements of the angular and energy distributions of the reaction products, one can infer intimathe details about the nature of collisions leading to chemical reaction, the geometries and lifetimes of intermediate complexes that govern the reaction dynamics, and the collision energy dependence of these dynamical features. The author employs crossed-beam low energy mass spectrometry technology developed over the last several years, with the focus of current research on proton transfer and hydrogen atom transfer reactions of te O{sup {minus}} ion with species such as HF, H{sub 2}O, and NH{sub 3}.

  7. Dipole-Dipole coupled double Rydberg molecules

    E-Print Network [OSTI]

    Martin Kiffner; Hyunwook Park; Wenhui Li; Tom F. Gallagher

    2012-05-21

    We show that the dipole-dipole interaction between two Rydberg atoms can give rise to long range molecules. The binding potential arises from two states that converge to different separated atom asymptotes. These states interact weakly at large distances, but start to repel each other strongly as the van der Waals interaction turns into a resonant dipole-dipole interaction with decreasing separation between the atoms. This mechanism leads to the formation of an attractive well for one of the potentials. If the two separated atom asymptotes come from the small Stark splitting of an atomic Rydberg level, which lifts the Zeeman degeneracy, the depth of the well and the location of its minimum are controlled by the external electric field. We discuss two different geometries that result in a localized and a donut shaped potential, respectively.

  8. Energy, Carbon-emission and Financial Savings from Thermostat Control

    SciTech Connect (OSTI)

    Blasing, T J; Schroeder, Dana

    2013-08-01

    Among the easiest approaches to energy, and cost, savings for most people is the adjustment of thermostats to save energy. Here we estimate savings of energy, carbon, and money in the United States of America (USA) that would result from adjusting thermostats in residential and commercial buildings by about half a degree Celsius downward during the heating season and upward during the cooling season. To obtain as small a unit as possible, and therefore the least likely to be noticeable by most people, we selected an adjustment of one degree Fahrenheit (0.56 degree Celsius) which is the gradation used almost exclusively on thermostats in the USA and is the smallest unit of temperature that has been used historically. Heating and/or cooling of interior building space for personal comfort is sometimes referred to as space conditioning, a term we will use for convenience throughout this work without consideration of humidity. Thermostat adjustment, as we use the term here, applies to thermostats that control the indoor temperature, and not to other thermostats such as those on water heaters. We track emissions of carbon only, rather than of carbon dioxide, because carbon atoms change atomic partners as they move through the carbon cycle, from atmosphere to biosphere or ocean and, on longer time scales, through the rock cycle. To convert a mass of carbon to an equivalent mass of carbon dioxide (thereby including the mass of the 2 oxygen atoms in each molecule) simply multiply by 3.67.

  9. Preface: Forum on small molecules related to carbon-containing fuels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fujita, Etsuko; Goldman, Alan S.

    2015-06-01

    For millennia, human transportation was fueled largely through the consumption of biomass (by humans or domestic animals) and to a lesser extent by wind. The 19th century saw a major shift to coal-fueled transportation, with trains and ships powered by steam engines. A second major shift in the fueling of transportation occurred in the 20th century, this time to petroleum. This transition was not driven by the cost or ease of obtaining energy from oil wells vs. coal mines – indeed, the cost of petroleum has always been higher than coal on a per-unit-energy basis – but rather by themore »tremendous technical advantages of powering engines with liquids, specifically liquid hydrocarbons.« less

  10. Carbon dioxide sensor

    DOE Patents [OSTI]

    Dutta, Prabir K. (Worthington, OH); Lee, Inhee (Columbus, OH); Akbar, Sheikh A. (Hilliard, OH)

    2011-11-15

    The present invention generally relates to carbon dioxide (CO.sub.2) sensors. In one embodiment, the present invention relates to a carbon dioxide (CO.sub.2) sensor that incorporates lithium phosphate (Li.sub.3PO.sub.4) as an electrolyte and sensing electrode comprising a combination of lithium carbonate (Li.sub.2CO.sub.3) and barium carbonate (BaCO.sub.3). In another embodiment, the present invention relates to a carbon dioxide (CO.sub.2) sensor has a reduced sensitivity to humidity due to a sensing electrode with a layered structure of lithium carbonate and barium carbonate. In still another embodiment, the present invention relates to a method of producing carbon dioxide (CO.sub.2) sensors having lithium phosphate (Li.sub.3PO.sub.4) as an electrolyte and sensing electrode comprising a combination of lithium carbonate (Li.sub.2CO.sub.3) and barium carbonate (BaCO.sub.3).

  11. Sol–gel auto combustion synthesis of CoFe{sub 2}O{sub 4}/1-methyl-2-pyrrolidone nanocomposite with ethylene glycol: Its magnetic characterization

    SciTech Connect (OSTI)

    Topkaya, R.; Kurtan, U.; Junejo, Y.; Baykal, A.

    2013-09-01

    Graphical abstract: - Highlights: • CoFe{sub 2}O{sub 4} was generated by sol–gel autocombustion using 1-methyl-2-pyrrolidone and ethylene glycol. • The presence of spin-disordered surface layer on magnetic core was established. • A linear dependence of the coercivity on temperature was fitted to Kneller's law. - Abstract: Magnetic nanoparticles were generated by sol–gel auto combustion synthesis of metal salts in the presence of 1-methyl-2-pyrrolidone, a functional solvent and ethylene glycol as usual solvent. The average crystallite size was obtained by using line profile fitting as 11 ± 5 nm. The saturation magnetization value decreases with usage of the ethylene glycol in synthesis. The observed exchange bias effect further confirms the existence of the magnetically ordered core surrounded by spin-disordered surface layer and the ethylene glycol. Square-root temperature dependence of coercivity can be fitted to Kneller's law in the temperature range of 10–400 K. The reduced remanent magnetization values lower than the theoretical value of 0.5 for non-interacting single domain particles indicate the CoFe{sub 2}O{sub 4}-1-methyl-2-pyrrolidone nanocomposite to have uniaxial anisotropy instead of the expected cubic anisotropy according to the Stoner–Wohlfarth model.

  12. Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments

    SciTech Connect (OSTI)

    Salciccioli, Michael [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Yu, Weiting [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Barteau, Mark A. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Chen, Jingguang G. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Vlachos, Dionisios G. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST)

    2011-05-25

    Understanding and controlling bond-breaking sequences of oxygenates on transition metal catalysts can greatly impact the utilization of biomass feedstocks for fuels and chemicals. The decomposition of ethylene glycol, as the simplest representative of biomass-derived polyols, was studied via density functional theory (DFT) calculations to identify the differences in reaction pathways between Pt and the more active Ni/Pt bimetallic catalyst. Comparison of the computed transition states indicated three potentially feasible paths from ethylene glycol to C1 oxygenated adsorbates on Pt. While not important on Pt, the pathway to 1,2-dioxyethylene (OCH?CH?O) is favored energetically on the Ni/Pt catalyst. Temperature-programmed desorption (TPD) experiments were conducted with deuterated ethylene glycols for comparison with DFT results. These experiments confirmed that decomposition of ethylene glycol on Pt proceeds via initial O–H bond cleavage, followed by C–H and the second O–H bond cleavages, whereas on the Ni/Pt surface, both O–H bonds are cleaved initially. The results are consistent with vibrational spectra and indicate that tuning of the catalyst surface can selectively control bond breaking. Finally, the significant mechanistic differences in decomposition of polyols compared to that of monoalcohols and hydrocarbons serve to identify general trends in bond scission sequences.

  13. Spectroscopic and Computational Studies of Aqueous Ethylene Glycol Solution Surfaces Elizabeth L. Hommel, John K. Merle, Gang Ma, Christopher M. Hadad,* and

    E-Print Network [OSTI]

    of ethylene glycol (EG) and EG-water hydrogen-bonding complexes indicate that experimental vibrational spectra of EG and EG-water solution surfaces have contributions from numerous conformations of both EG and EG distribution, show similarity to the experimental surface vibrational spectra of EG taken by broad

  14. Novel Nanoparticles Formed via Self-Assembly of Poly(ethylene glycol-b-sebacic anhydride) and Their Degradation in Water

    E-Print Network [OSTI]

    Wu, Chi

    ,29 The most important is that the internal use of PEG in the human body has been approved by the Food and Drug(ethylene glycol) methyl ether (Mn ) 5000 and Mw/Mn 1.3) was vacuum-dried. Sebacic acid was recrystallized three

  15. Water and Carbon Dioxide Adsorption at Olivine Surfaces

    SciTech Connect (OSTI)

    Kerisit, Sebastien N.; Bylaska, Eric J.; Felmy, Andrew R.

    2013-11-14

    Plane-wave density functional theory (DFT) calculations were performed to simulate water and carbon dioxide adsorption at the (010) surface of five olivine minerals, namely, forsterite (Mg2SiO4), calcio-olivine (Ca2SiO4), tephroite (Mn2SiO4), fayalite (Fe2SiO4), and Co-olivine (Co2SiO4). Adsorption energies per water molecule obtained from energy minimizations varied from -78 kJ mol-1 for fayalite to -128 kJ mol-1 for calcio-olivine at sub-monolayer coverage and became less exothermic as coverage increased. In contrast, carbon dioxide adsorption energies at sub-monolayer coverage ranged from -20 kJ mol-1 for fayalite to -59 kJ mol-1 for calcio-olivine. Therefore, the DFT calculations show a strong driving force for carbon dioxide displacement by water at the surface of all olivine minerals in a competitive adsorption scenario. Additionally, adsorption energies for both water and carbon dioxide were found to be more exothermic for the alkaline-earth (AE) olivines than for the transition-metal (TM) olivines and to not correlate with the solvation enthalpies of the corresponding divalent cations. However, a correlation was obtained with the charge of the surface divalent cation indicating that the more ionic character of the AE cations in the olivine structure relative to the TM cations leads to greater interactions with adsorbed water and carbon dioxide molecules at the surface and thus more exothermic adsorption energies for the AE olivines. For calcio-olivine, which exhibits the highest divalent cation charge of the five olivines, ab initio molecular dynamics simulations showed that this effect leads both water and carbon dioxide to react with the surface and form hydroxyl groups and a carbonate-like species, respectively.

  16. Formation of molecules in an expanding Bose-Einstein condensate

    E-Print Network [OSTI]

    V. A. Yurovsky; A. Ben-Reuven

    2004-02-12

    A mean field theory of expanding hybrid atom-molecule Bose-Einstein condensates is applied to the recent MPI experiments on ${}^{87}$Rb that demonstrated the formation of ultracold molecules due to Feshbach resonance. The subsequent dissociation of the molecules is treated using a non-mean-field parametric approximation. The latter method is also used in determining optimal conditions for the formation of molecular BEC

  17. Target molecules detection by waveguiding in a photonic silicon membrane

    DOE Patents [OSTI]

    Letant, Sonia E. (Livermore, CA); Van Buuren, Anthony (Livermore, CA); Terminello, Louis (Danville, CA); Hart, Bradley R. (Brentwood, CA)

    2006-12-26

    Disclosed herein is a porous silicon filter capable of binding and detecting biological and chemical target molecules in liquid or gas samples. A photonic waveguiding silicon filter with chemical and/or biological anchors covalently attached to the pore walls bind target molecules. The system uses transmission curve engineering principles to allow measurements to be made in situ and in real time to detect the presence of various target molecules and calculate the concentration of bound target.

  18. Organic carbon burial forcing of the carbon cycle from

    E-Print Network [OSTI]

    Derry, Louis A.

    Organic carbon burial forcing of the carbon cycle from Himalayan erosion Christian France . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Weathering and erosion can affect the long-term ocean­atmo- sphere budget of carbon dioxide both through of Neogene Himalayan erosion on the carbon cycle is an increase in the amount of organic carbon

  19. CARBON EMISSIONS AND CARBON FIXING FROM AN ECONOMIC PERSPECTIVE

    E-Print Network [OSTI]

    Bateman, Ian J.

    constraint to these relationships, with the carbon dioxide emissions from fossil fuel consumption pressingCARBON EMISSIONS AND CARBON FIXING FROM AN ECONOMIC PERSPECTIVE by Dennis Anderson CSERGE GEC Working Paper 92-28 #12;CARBON EMISSIONS AND CARBON FIXING FROM AN ECONOMIC PERSPECTIVE by Dennis Anderson

  20. Carbon Code Requirements for voluntary carbon sequestration projects

    E-Print Network [OSTI]

    and individuals wishing to reduce their carbon footprint while also delivering a range of other environmentalWoodland Carbon Code Requirements for voluntary carbon sequestration projects ® Version 1.2 July of group schemes 8 2.6 Monitoring 9 2.7 Carbon statements and reporting 9 2.8 Woodland Carbon Code

  1. Carbon RRLs Carbon RRLs towards Ultra-compact HII Regions

    E-Print Network [OSTI]

    Balser, Dana S.

    Carbon RRLs Carbon RRLs towards Ultra-compact HII Regions Dana S. Balser D. Anish Roshi (Raman (Agnes Scott College) #12;Carbon RRLs Carbon Radio Recombination Lines (RRLs) NGC 2024 (Orion B) IC 1795 (W3) Palmer et al. (1967) #12;Carbon RRLs Photodissociation Regions (PDRs) Hollenbach & Tielens (1997

  2. Carbon Sequestration via Mineral Carbonation: Overview and Assessment

    E-Print Network [OSTI]

    1 Carbon Sequestration via Mineral Carbonation: Overview and Assessment 14 March 2002 Howard Herzog overview and assessment of carbon sequestration by mineral carbonation (referred to as "mineral sequestration R&D. The first is that carbonates have a lower energy state than CO2. Therefore, at least

  3. The photodissociation and reaction dynamics of vibrationally excited molecules

    SciTech Connect (OSTI)

    Crim, F.F. [Univ. of Wisconsin, Madison (United States)

    1993-12-01

    This research determines the nature of highly vibrationally excited molecules, their unimolecular reactions, and their photodissociation dynamics. The goal is to characterize vibrationally excited molecules and to exploit that understanding to discover and control their chemical pathways. Most recently the author has used a combination of vibrational overtone excitation and laser induced fluorescence both to characterize vibrationally excited molecules and to study their photodissociation dynamics. The author has also begun laser induced grating spectroscopy experiments designed to obtain the electronic absorption spectra of highly vibrationally excited molecules.

  4. Shining Light on the Fleeting Interactions of Single Molecules...

    Office of Science (SC) Website

    However, watching these molecular encounter events is not easy due to the perpetual thermal agitation of the surrounding water molecules, and nanometer-sized biomolecules...

  5. Microfluidic systems for continuous crystallization of small organic molecules

    E-Print Network [OSTI]

    Sultana, Mahmooda

    2010-01-01

    This thesis presents one of the first demonstrations of continuous crystallization in microfluidic devices, and illustrates their use for various applications related to crystallization of small organic molecules. ...

  6. Detection and Imaging of He_2 Molecules in Superfluid Helium

    E-Print Network [OSTI]

    W. G. Rellergert; S. B. Cahn; A. Garvan; J. C. Hanson; W. H. Lippincott; J. A. Nikkel; D. N. McKinsey

    2007-12-18

    We present data that show a cycling transition can be used to detect and image metastable He$_2$ triplet molecules in superfluid helium. We demonstrate that limitations on the cycling efficiency due to the vibrational structure of the molecule can be mitigated by the use of repumping lasers. Images of the molecules obtained using the method are also shown. This technique gives rise to a new kind of ionizing radiation detector. The use of He$_2$ triplet molecules as tracer particles in the superfluid promises to be a powerful tool for visualization of both quantum and classical turbulence in liquid helium.

  7. Inducing and Quantifying Forbidden Reactivity with Single Molecule...

    Office of Scientific and Technical Information (OSTI)

    Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer Mechanochemistry Citation Details In-Document Search Title: Inducing and Quantifying Forbidden Reactivity...

  8. Project Profile: Carbon Dioxide Shuttling Thermochemical Storage...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Project Profile: Carbon Dioxide Shuttling Thermochemical Storage Using Strontium Carbonate Project Profile: Carbon Dioxide Shuttling Thermochemical Storage Using Strontium...

  9. Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations

    SciTech Connect (OSTI)

    Mei, Donghai; Neurock, Matthew; Smith, C Michael

    2009-10-22

    The kinetics for the selective hydrogenation of acetylene-ethylene mixtures over model Pd(111) and bimetallic Pd-Ag alloy surfaces were examined using first principles based kinetic Monte Carlo (KMC) simulations to elucidate the effects of alloying as well as process conditions (temperature and hydrogen partial pressure). The mechanisms that control the selective and unselective routes which included hydrogenation, dehydrogenation and C-?C bond breaking pathways were analyzed using first-principle density functional theory (DFT) calculations. The results were used to construct an intrinsic kinetic database that was used in a variable time step kinetic Monte Carlo simulation to follow the kinetics and the molecular transformations in the selective hydrogenation of acetylene-ethylene feeds over Pd and Pd-Ag surfaces. The lateral interactions between coadsorbates that occur through-surface and through-space were estimated using DFT-parameterized bond order conservation and van der Waal interaction models respectively. The simulation results show that the rate of acetylene hydrogenation as well as the ethylene selectivity increase with temperature over both the Pd(111) and the Pd-Ag/Pd(111) alloy surfaces. The selective hydrogenation of acetylene to ethylene proceeds via the formation of a vinyl intermediate. The unselective formation of ethane is the result of the over-hydrogenation of ethylene as well as over-hydrogenation of vinyl to form ethylidene. Ethylidene further hydrogenates to form ethane and dehydrogenates to form ethylidyne. While ethylidyne is not reactive, it can block adsorption sites which limit the availability of hydrogen on the surface and thus act to enhance the selectivity. Alloying Ag into the Pd surface decreases the overall rated but increases the ethylene selectivity significantly by promoting the selective hydrogenation of vinyl to ethylene and concomitantly suppressing the unselective path involving the hydrogenation of vinyl to ethylidene and the dehydrogenation ethylidene to ethylidyne. This is consistent with experimental results which suggest only the predominant hydrogenation path involving the sequential addition of hydrogen to form vinyl and ethylene exists over the Pd-Ag alloys. Ag enhances the desorption of ethylene and hydrogen from the surface thus limiting their ability to undergo subsequent reactions. The simulated apparent activation barriers were calculated to be 32-44 kJ/mol on Pd(111) and 26-31 kJ/mol on Pd-Ag/Pd(111) respectively. The reaction was found to be essentially first order in hydrogen over Pd(111) and Pd-Ag/Pd(111) surfaces. The results reveal that increases in the hydrogen partial pressure increase the activity but decrease ethylene selectivity over both Pd and Pd-Ag/Pd(111) surfaces. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  10. Mesoporous carbon materials

    DOE Patents [OSTI]

    Dai, Sheng (Knoxville, TN); Wang, Xiqing (Oak Ridge, TN)

    2012-02-14

    The invention is directed to a method for fabricating a mesoporous carbon material, the method comprising subjecting a precursor composition to a curing step followed by a carbonization step, the precursor composition comprising: (i) a templating component comprised of a block copolymer, (ii) a phenolic compound or material, (iii) a crosslinkable aldehyde component, and (iv) at least 0.5 M concentration of a strong acid having a pKa of or less than -2, wherein said carbonization step comprises heating the precursor composition at a carbonizing temperature for sufficient time to convert the precursor composition to a mesoporous carbon material. The invention is also directed to a mesoporous carbon material having an improved thermal stability, preferably produced according to the above method.

  11. Mesoporous carbon materials

    DOE Patents [OSTI]

    Dai, Sheng; Wang, Xiqing

    2013-08-20

    The invention is directed to a method for fabricating a mesoporous carbon material, the method comprising subjecting a precursor composition to a curing step followed by a carbonization step, the precursor composition comprising: (i) a templating component comprised of a block copolymer, (ii) a phenolic compound or material, (iii) a crosslinkable aldehyde component, and (iv) at least 0.5 M concentration of a strong acid having a pKa of or less than -2, wherein said carbonization step comprises heating the precursor composition at a carbonizing temperature for sufficient time to convert the precursor composition to a mesoporous carbon material. The invention is also directed to a mesoporous carbon material having an improved thermal stability, preferably produced according to the above method.

  12. Parametrization of coarse grained force fields for dynamic property of ethylene glycol oligomers/water binary mixtures

    E-Print Network [OSTI]

    Tamio Yamazaki

    2012-08-06

    To evaluate shear viscosity of ethylene glycol oligomers (EGO)/water binary mixture by means of coarse-grained molecular dynamics (CG-MD) simulations, we proposed the self-diffusion-coefficient-based parameterization of non-bonded interactions among CG particles. Our parameterization procedure consists of three steps: 1) determination of bonded potentials, 2) scaling for time and solvent diffusivity, and 3) optimization of Lennard-Jones parameters to reproduce experimental self-diffusion coefficient and density data. With the determined parameters and the scaling relations, we evaluated shear viscosities of aqueous solutions of EGOs with various molecular weights and concentrations. Our simulation result are in close agreement with the experimental data. The largest simulation in this article corresponds to a 1.2 microseconds atomistic simulation for 100,000 atoms. Our CG model with the parameterization scheme for CG particles may be useful to study the dynamic properties of a liquid which contains relatively low molecular weight polymers or oligomers.

  13. Activated Carbon Injection

    ScienceCinema (OSTI)

    None

    2014-07-22

    History of the Clean Air Act and how the injection of carbon into a coal power plant's flu smoke can reduce the amount of mercury in the smoke.

  14. Activated Carbon Injection

    SciTech Connect (OSTI)

    2014-07-16

    History of the Clean Air Act and how the injection of carbon into a coal power plant's flu smoke can reduce the amount of mercury in the smoke.

  15. Low Energy Ion-Molecule Reactions

    SciTech Connect (OSTI)

    James M. Farrar

    2004-05-01

    This objective of this project is to study the dynamics of the interactions of low energy ions important in combustion with small molecules in the gas phase and with liquid hydrocarbon surfaces. The first of these topics is a long-standing project in our laboratory devoted to probing the key features of potential energy surfaces that control chemical reactivity. The project provides detailed information on the utilization of specific forms of incident energy, the role of preferred reagent geometries, and the disposal of total reaction energy into product degrees of freedom. We employ crossed molecular beam methods under single collision conditions, at collision energies from below one eV to several eV, to probe potential surfaces over a broad range of distances and interaction energies. These studies allow us to test and validate dynamical models describing chemical reactivity. Measurements of energy and angular distributions of the reaction products with vibrational state resolution provide the key data for these studies. We employ the crossed beam low energy mass spectrometry methods that we have developed over the last several years.

  16. Water: one molecule, two surfaces, one mistake

    E-Print Network [OSTI]

    Carlos Vega

    2015-05-29

    In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\\"odinger equation. Repeating this for many different configurations allows one to determine the potential energy surface (PES) and the dipole moment surface (DMS). Since the early days of computer simulation it has been implicitly accepted that for empirical potentials the charges used to fit the PES should also be used to describe the DMS. This is a mistake. Partial charges are not observable magnitudes. They should be regarded as adjustable fitting parameters. Optimal values used to describe the PES are not necessarily the best to describe the DMS. One could use two fits: one for the PES, and another for the DMS. This is a common practice in the quantum chemistry community, but not used so often by the community performing computer simulations. This idea affects all types of modelling of water (with the exception of ab-initio calculations) from coarse grained to non-polarizable and polarizable models. We anticipate that an area that will benefit dramatically from having both, a good PES and a good DMS, is the modelling of water in the presence of electric fields.

  17. Water: one molecule, two surfaces, one mistake

    E-Print Network [OSTI]

    Vega, Carlos

    2015-01-01

    In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\\"odinger equation. Repeating this for many different configurations allows one to determine the potential energy surface (PES) and the dipole moment surface (DMS). Since the early days of computer simulation it has been implicitly accepted that for empirical potentials the charges used to fit the PES should also be used to describe the DMS. This is a mistake. Partial charges are not observable magnitudes. They should be regarded as adjustable fitting parameters. Optimal values used to describe the PES are not necessarily the best to describe the DMS. One could use two fits: one for the PES, and another for the DMS. This is a common practice in the quantum chemistry community, but not used so often by the community performing computer simulations. This idea affects all types of modelling of water (with the exception of ab-initio calculations) from coarse grained to non-polarizable an...

  18. Glucose sensing molecules having selected fluorescent properties

    DOE Patents [OSTI]

    Satcher, Jr., Joe H.; Lane, Stephen M.; Darrow, Christopher B.; Cary, Douglas R.; Tran, Joe Anh

    2004-01-27

    An analyte sensing fluorescent molecule that employs intramolecular electron transfer is designed to exhibit selected fluorescent properties in the presence of analytes such as saccharides. The selected fluorescent properties include excitation wavelength, emission wavelength, fluorescence lifetime, quantum yield, photostability, solubility, and temperature or pH sensitivity. The compound comprises an aryl or a substituted phenyl boronic acid that acts as a substrate recognition component, a fluorescence switch component, and a fluorophore. The fluorophore and switch component are selected such that the value of the free energy for electron transfer is less than about 3.0 kcal mol.sup.-1. Fluorescent compounds are described that are excited at wavelengths greater than 400 nm and emit at wavelengths greater than 450 nm, which is advantageous for optical transmission through skin. The fluorophore is typically selected from transition metal-ligand complexes and thiazine, oxazine, oxazone, or oxazine-one as well as anthracene compounds. The fluorescent compound can be immobilized in a glucose permeable biocompatible polymer matrix that is implantable below the skin.

  19. Carbon-Optimal and Carbon-Neutral Supply Chains

    E-Print Network [OSTI]

    Caro, F.; Corbett, C. J.; Tan, T.; Zuidwijk, R.

    2011-01-01

    Y. Li, M. Daskin. 2009. Carbon Footprint and the ManagementJ. van Houtum. 2011. E?ect of carbon emission regulations onStreamlined Enterprise Carbon Footprinting. Environmental

  20. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    SciTech Connect (OSTI)

    Rizzo, T.R. [Univ. of Rochester, NY (United States)

    1993-12-01

    This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

  1. Rensselaer Experiment Finds Water Molecules Are Always H2O

    E-Print Network [OSTI]

    Danon, Yaron

    formula from H2O to H1.5O. The effect was revealed through a strong neutron scattering anomaly, which the scattering of neutrons from light water molecules (H2O) and heavy water molecules (D2O). Researchers found that the scattering of neutrons behaved normally and they did not detect any deficiency in the effective number

  2. Small Diatomic Alkali Molecules at Ultracold Temperatures A dissertation presented

    E-Print Network [OSTI]

    #12;c 2014 - Tout Taotao Wang All rights reserved. #12;Dissertation Advisor: Wolfgang Ketterle Author of Feshbach resonances in the 6Li+23Na system. The experiment represents successful molecule formation around-State Model . . . . . . . . . . . . . . . . . . . . . . 39 3.5 Molecule Formation around a Feshbach Resonance

  3. Radiation Chemistry Radiation causes changes in molecules by both

    E-Print Network [OSTI]

    Massey, Thomas N.

    Module 4 Radiation Chemistry · Radiation causes changes in molecules by both direct and indirect radiation on the target molecules · Indirect Action - energy transported by chemical species to cause damage or Pyrimidene. · Loss of Purine or Pyrimidine · Free radical transfer causing the loss of base and chain

  4. Single-DNA Molecule Nanomotor Regulated by Photons

    E-Print Network [OSTI]

    Tan, Weihong

    Single-DNA Molecule Nanomotor Regulated by Photons Huaizhi Kang, Haipeng Liu, Joseph A. Phillips the design of a single-molecule nanomotor driven by photons. The nanomotor is a DNA hairpin photonic wires,8 enzyme assemblies,9 and functional DNA probes.10,11 Similar to RNA or protein

  5. Supplementary Material Free energy recovery in single molecule experiments

    E-Print Network [OSTI]

    Ritort, Felix

    Supplementary Material Free energy recovery in single molecule experiments Single molecule force measurements (experimental setup shown in Fig. S1) can be used to determine free-energy differences between the unfolding process and using the thermodynamic relation revWG = , we can estimate the RNA folding free energy

  6. Small Molecule Solution-Processed Bulk Heterojunction Solar Cells

    E-Print Network [OSTI]

    Candea, George

    Small Molecule Solution-Processed Bulk Heterojunction Solar Cells Arthur Aebersold Supervisors: J in solution processed BHJ solar cells, which are made from a PCBM Squaraine DyeCyanine Dye Absorber Molecules solar cell performance show a trend for better devices with an intemediate active layer thickness

  7. X-ray characterization of solid small molecule organic materials

    SciTech Connect (OSTI)

    Billinge, Simon; Shankland, Kenneth; Shankland, Norman; Florence, Alastair

    2014-06-10

    The present invention provides, inter alia, methods of characterizing a small molecule organic material, e.g., a drug or a drug product. This method includes subjecting the solid small molecule organic material to x-ray total scattering analysis at a short wavelength, collecting data generated thereby, and mathematically transforming the data to provide a refined set of data.

  8. Removal of carbonyl sulfide using activated carbon adsorption

    SciTech Connect (OSTI)

    Sattler, M.L.; Rosenberk, R.S. [University of Texas, Arlington, TX (United States). Dept. for Civil & Environmental Engineering

    2006-02-15

    Wastewater treatment plant odors are caused by compounds such as hydrogen sulfide (H{sub 2}S), methyl mercaptans, and carbonyl sulfide (COS). One of the most efficient odor control processes is activated carbon adsorption; however, very few studies have been conducted on COS adsorption. COS is not only an odor causing compound but is also listed in the Clean Air Act as a hazardous air pollutant. Objectives of this study were to determine the following: (1) the adsorption capacity of 3 different carbons for COS removal; (2) the impact of relative humidity (RH) on COS adsorption; (3) the extent of competitive adsorption of COS in the presence of H{sub 2}S; and (4) whether ammonia injection would increase COS adsorption capacity. Vapor phase react (VPR; reactivated), BPL (bituminous coal-based), and Centaur (physically modified to enhance H{sub 2}S adsorption) carbons manufactured by Calgon Carbon Corp. were tested in three laboratory-scale columns. It was found that the adsorption capacity of Centaur carbon for COS was higher than the other two carbons, regardless of RH. As humidity increased, the percentage of decrease in adsorption capacity of Centaur carbon, however, was greater than the other two carbons. The carbon adsorption capacity for COS decreased in proportion to the percentage of H{sub 2}S in the gas stream. More adsorption sites appear to be available to H{sub 2}S, a smaller molecule. Ammonia, which has been found to increase H{sub 2}S adsorption capacity, did not increase the capacity for COS.

  9. Electronic properties of linear carbon chains: Resolving the controversy

    SciTech Connect (OSTI)

    Al-Backri, Amaal [Physics Department, Lancaster University, LA1 4YB Lancaster (United Kingdom) [Physics Department, Lancaster University, LA1 4YB Lancaster (United Kingdom); College of Science, Baghdad University, Al-Jaderyia Campus, Baghdad (Iraq); Zólyomi, Viktor; Lambert, Colin J. [Physics Department, Lancaster University, LA1 4YB Lancaster (United Kingdom)] [Physics Department, Lancaster University, LA1 4YB Lancaster (United Kingdom)

    2014-03-14

    Literature values for the energy gap of long one-dimensional carbon chains vary from as little as 0.2 eV to more than 4 eV. To resolve this discrepancy, we use the GW many-body approach to calculate the band gap E{sub g} of an infinite carbon chain. We also compute the energy dependence of the attenuation coefficient ? governing the decay with chain length of the electrical conductance of long chains and compare this with recent experimental measurements of the single-molecule conductance of end-capped carbon chains. For long chains, we find E{sub g} = 2.16 eV and an upper bound for ? of 0.21 Å{sup ?1}.

  10. Carbon Park Environmental Impact Assessment

    E-Print Network [OSTI]

    of offsetting the University's carbon footprint, promoting biodiversity and establishing easily maintained Carbon Park Environmental Impact Assessment A B.E.S.T. Project By, Adam Bond 2011 #12; Bishop's University Carbon Park

  11. First Proof of Ferromagnetic Carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Proof of Ferromagnetic Carbon First Proof of Ferromagnetic Carbon Print Wednesday, 25 July 2007 00:00 Although it has long been suspected that carbon belongs on the short list of...

  12. Carbon Dioxide & Global Warming

    E-Print Network [OSTI]

    Miami, University of

    Carbon Dioxide & Global Warming University of MiaMi rosenstiel sChool of Marine anD atMospheriC s , organic carbon, and other chemicals that contribute to global warming in a variety of studies. DownCienCe 4600 rickenbacker Causeway Miami, florida 33149 http://www.rsmas.miami.edu the Chemistry of Global

  13. Lead carbonate scintillator materials

    DOE Patents [OSTI]

    Derenzo, Stephen E. (Pinole, CA); Moses, William W. (Berkeley, CA)

    1991-01-01

    Improved radiation detectors containing lead carbonate or basic lead carbonate as the scintillator element are disclosed. Both of these scintillators have been found to provide a balance of good stopping power, high light yield and short decay constant that is superior to other known scintillator materials. The radiation detectors disclosed are favorably suited for use in general purpose detection and in medical uses.

  14. Fly ash carbon passivation

    DOE Patents [OSTI]

    La Count, Robert B; Baltrus, John P; Kern, Douglas G

    2013-05-14

    A thermal method to passivate the carbon and/or other components in fly ash significantly decreases adsorption. The passivated carbon remains in the fly ash. Heating the fly ash to about 500 and 800 degrees C. under inert gas conditions sharply decreases the amount of surfactant adsorbed by the fly ash recovered after thermal treatment despite the fact that the carbon content remains in the fly ash. Using oxygen and inert gas mixtures, the present invention shows that a thermal treatment to about 500 degrees C. also sharply decreases the surfactant adsorption of the recovered fly ash even though most of the carbon remains intact. Also, thermal treatment to about 800 degrees C. under these same oxidative conditions shows a sharp decrease in surfactant adsorption of the recovered fly ash due to the fact that the carbon has been removed. This experiment simulates the various "carbon burnout" methods and is not a claim in this method. The present invention provides a thermal method of deactivating high carbon fly ash toward adsorption of AEAs while retaining the fly ash carbon. The fly ash can be used, for example, as a partial Portland cement replacement in air-entrained concrete, in conductive and other concretes, and for other applications.

  15. Soft-Template-Synthesized Mesoporous Carbon for Oral Drug Delivery

    SciTech Connect (OSTI)

    Saha, Dipendu [ORNL] [ORNL; Warren, Kaitlyn E [ORNL] [ORNL; Naskar, Amit K [ORNL] [ORNL

    2014-01-01

    Template-synthesized mesoporous carbons were successfully used in in vitro investigations of controlled delivery of three model drugs, captopril, furosemide, and ranitidine hydrochloride. Captopril and furosemide exhibited desorption kinetics over 30 40 h, and ranitidine HCl had a complete release time of 5 10 h. As evident from the slow release kinetics, we contend that our mesoporous carbon is an improved drug-delivery medium compared to state-of-the-art porous silica-based substrates. The mesoporous carbons, synthesized from phloroglucinol and lignin, a synthetic and a sustainable precursor, respectively, exhibit BET surface area of 200 400 m2 g-1 and pore volume of 0.2 0.6 cm3 g-1. The phloroglucinol-based carbon has narrower pore widths and higher pore volume than the lignin-derived counterpart and maintains a longer release time. Numerical modeling of the release kinetics data reveals that the diffusivities of all the drugs from lignin-based carbon media are of equivalent magnitude (10-22 to 10-24 m2 s-1). However, a tailored reduction of pore width in the sorbent reduces the diffusivity of smaller drug molecules (captopril) by an order of magnitude. Thus, engineered pore morphology in our synthesized carbon sorbent, along with its potential to tailor the chemistry of its interaction with sorbet, can be exploited for optimal delivery system of a preferred drug within its therapeutic level and below the level of toxicity.

  16. Application of an all-solid-state diode-laser-based sensor for carbon monoxide detection by optical absorption in the 4.4 ? 4.8 µm spectral region 

    E-Print Network [OSTI]

    Rodolfo, Barron Jimenez

    2005-02-17

    An all-solid-state continuous-wave (cw) laser system for mid-infrared absorption measurements of the carbon monoxide (CO) molecule has been developed and demonstrated. The single-mode, tunable output of an external-cavity ...

  17. Reprocessing of Ices in Turbulent Protoplanetary Disks: Carbon and Nitrogen Chemistry

    E-Print Network [OSTI]

    Furuya, Kenji

    2014-01-01

    We study the influence of the turbulent transport on ice chemistry in protoplanetary disks, focusing on carbon and nitrogen bearing molecules. Chemical rate equations are solved with the diffusion term, mimicking the turbulent mixing in the vertical direction. Turbulence can bring ice-coated dust grains from the midplane to the warm irradiated disk surface, and the ice mantles are reprocessed by photoreactions, thermal desorption, and surface reactions. The upward transport decreases the abundance of methanol and ammonia ices at r reprocessing could explain the smaller abundances of carbon and nitrogen bearing molecules in cometary coma than those in low-mass protostellar envelopes. We also show the effect of mixing on the synthesis of complex organic molecules (COMs) are two ways: (1) transport of ices from the midplane to the disk surface and (2) transport of atomic hydrogen from the surface to the midplane. The fo...

  18. CARBON SEQUESTRATION STRATEGIES FOR CALIFORNIA

    E-Print Network [OSTI]

    GEOLOGIC CARBON SEQUESTRATION STRATEGIES FOR CALIFORNIA: REPORT TO THE LEGISLATURE Regional Carbon Sequestration Partnership (WESTCARB) studies that we used, including Cameron Downey

  19. Sum frequency generation vibrational spectroscopy studies of adsorbates on Pt(111): Studies of CO at high pressures and temperatures, coadsorbed with olefins and its role as a poison in ethylene hydrogenation

    E-Print Network [OSTI]

    Kung, Kyle Yi

    2000-01-01

    affect the reaction. CO poisons the hydrogenation ofbackground gasses its role as a poison is always present inOlefins and its Role as a Poison in Ethylene Hydrogenation

  20. Trading Water for Carbon with Biological Carbon Sequestration

    E-Print Network [OSTI]

    Jackson, Robert B.

    Trading Water for Carbon with Biological Carbon Sequestration Robert B. Jackson,1 * Esteban G. Farley,1 David C. le Maitre,5 Bruce A. McCarl,6 Brian C. Murray7 Carbon sequestration strategies plantations feature prominently among tools for carbon sequestration (1­8). Plantations typi- cally combine

  1. Tunneling effects in the kinetics of helium and hydrogen isotopes desorption from single-walled carbon nanotube bundles

    SciTech Connect (OSTI)

    Danilchenko, B. A. Yaskovets, I. I.; Uvarova, I. Y.; Dolbin, A. V.; Esel'son, V. B.; Basnukaeva, R. M.; Vinnikov, N. A.

    2014-04-28

    The kinetics of desorption both helium isotopes and molecules of hydrogen and deuterium from open-ended or ?-irradiated single-walled carbon nanotube bundles was investigated in temperature range of 10–300?K. The gases desorption rates obey the Arrhenius law at high temperatures, deviate from it with temperature reduction and become constant at low temperatures. These results indicate the quantum nature of gas outflow from carbon nanotube bundles. We had deduced the crossover temperature below which the quantum corrections to the effective activation energy of desorption become significant. This temperature follows linear dependence against the inverse mass of gas molecule and is consistent with theoretical prediction.

  2. In-Situ Observation of Solid Electrolyte Interphase Formation in Ordered Mesoporous Hard Carbon by Small-Angle Neutron Scattering

    SciTech Connect (OSTI)

    Bridges, Craig A [ORNL; Paranthaman, Mariappan Parans [ORNL; Sun, Xiao-Guang [ORNL; Zhao, Jinkui [ORNL; Dai, Sheng [ORNL

    2012-01-01

    The aim of this work was to better understand the electrochemical processes occurring during the cycling of a lithium-ion half-cell containing ordered mesoporous hard carbon using time-resolved in situ small-angle neutron scattering (SANS). Utilizing electrolytes containing mixtures of deuterated (2H) and non-deuterated (1H) carbonates, we have addressed the challenging task of monitoring the formation and evolution of the solid-electrolyte interphase (SEI) layer. An evolution occurs in the SEI layer during discharge from a composition dominated by a higher scattering length density (SLD) lithium salt, to a lower SLD lithium salt for the ethylene carbonate/dimethyl carbonate (EC/DMC) mixture employed. By comparing half-cells containing different solvent deuteration levels, we show that it is possible to observe both SEI formation and lithium intercalation occurring concurrently at the low voltage region in which lithium intercalates into the hard carbon. These results demonstrate that SANS can be employed to monitor complicated electrochemical processes occurring in rechargeable batteries, in a manner that simultaneously provides information on the composition and microstructure of the electrode.

  3. IMPACCT: Carbon Capture Technology

    SciTech Connect (OSTI)

    2012-01-01

    IMPACCT Project: IMPACCT’s 15 projects seek to develop technologies for existing coal-fired power plants that will lower the cost of carbon capture. Short for “Innovative Materials and Processes for Advanced Carbon Capture Technologies,” the IMPACCT Project is geared toward minimizing the cost of removing carbon dioxide (CO2) from coal-fired power plant exhaust by developing materials and processes that have never before been considered for this application. Retrofitting coal-fired power plants to capture the CO2 they produce would enable greenhouse gas reductions without forcing these plants to close, shifting away from the inexpensive and abundant U.S. coal supply.

  4. Improving carbon fixation pathways

    SciTech Connect (OSTI)

    Ducat, DC; Silver, PA

    2012-08-01

    A recent resurgence in basic and applied research on photosynthesis has been driven in part by recognition that fulfilling future food and energy requirements will necessitate improvements in crop carbon-fixation efficiencies. Photosynthesis in traditional terrestrial crops is being reexamined in light of molecular strategies employed by photosynthetic microbes to enhance the activity of the Calvin cycle. Synthetic biology is well-situated to provide original approaches for compartmentalizing and enhancing photosynthetic reactions in a species independent manner. Furthermore, the elucidation of alternative carbon-fixation routes distinct from the Calvin cycle raises possibilities that novel pathways and organisms can be utilized to fix atmospheric carbon dioxide into useful materials.

  5. Chemical bond and entanglement of electrons in the hydrogen molecule

    E-Print Network [OSTI]

    Nikos Iliopoulos; Andreas F. Terzis

    2014-08-01

    We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination of atomic orbitals and the con?guration interaction methods we describe the electronic wavefunction of the ground state of the H2 molecule. Moreover, we managed to ?find a rather simple analytic expression for the concurrence (the most used measure of quantum entanglement) of the two electrons when the molecule is in its lowest energy. We have found that concurrence does not really show any relation to the construction of the chemical bond.

  6. The statistics of single molecule detection: An overview

    SciTech Connect (OSTI)

    Enderlein, J.; Robbins, D.L.; Ambrose, W.P.

    1995-12-31

    An overview of our recent results in modeling single molecule detection in fluid flow is presented. Our mathematical approach is based on a path integral representation. The model accounts for all experimental details, such as light collection, laser excitation, hydrodynamics and diffusion, and molecular photophysics. Special attention is paid to multiple molecule crossings through the detection volume. Numerical realization of the theory is discussed. Measurements of burst size distributions in single B-phycoerythrin molecule detection experiments are presented and compared with theoretical predictions.

  7. Recent progress in electron scattering from atoms and molecules

    SciTech Connect (OSTI)

    Brunger, M. J.; Buckman, S. J.; Sullivan, J. P.; Palihawadana, P.; Jones, D. B.; Chiari, L.; Pettifer, Z.; Silva, G. B. da; Lopes, M. C. A.; Duque, H. V.; Masin, Z.; Gorfinkiel, J. D.; Garcia, G.; Hoshino, M.; Tanaka, H.; Limão-Vieira, P.

    2014-03-05

    We present and discuss recent results, both experimental and theoretical (where possible), for electron impact excitation of the 3s[3/2 ]{sub 1} and 3s?[1/2 ]{sub 1} electronic states in neon, elastic electron scattering from the structurally similar molecules benzene, pyrazine, and 1,4-dioxane and excitation of the electronic states of the important bio-molecule analogue ?-tetrahydrofurfuryl alcohol. While comparison between theoretical and experimental results suggests that benchmarked cross sections for electron scattering from atoms is feasible in the near-term, significant further theoretical development for electron-molecule collisions, particularly in respect to discrete excitation processes, is still required.

  8. Adsorption structure of water molecules on the Be(0001) surface

    SciTech Connect (OSTI)

    Yang, Yu; Li, Yanfang [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Wang, Shuangxi [College of Science, China University of Petroleum, Beijing 102249 (China); Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)

    2014-06-07

    By using density functional theory calculations, we systematically investigate the adsorption of water molecules at different coverages on the Be(0001) surface. The coverage dependence of the prototype water structures and energetics for water adlayer growth are systematically studied. The structures, energetics, and electronic properties are calculated and compared with other available studies. Through our systematic investigations, we find that water molecules form clusters or chains on the Be(0001) surface at low coverages. When increasing the water coverage, water molecules tend to form a 2?×?2 hexagonal network on the Be(0001) surface.

  9. The Role of H2 Molecules in Cosmological Structure Formation

    E-Print Network [OSTI]

    Tom Abel; Zoltan Haiman

    2000-02-08

    We review the relevance of H2 molecules for structure formation in cosmology. Molecules are important at high redshifts, when the first collapsed structures appear with typical temperatures of a few hundred Kelvin. In these chemically pristine clouds, radiative cooling is dominated H2 molecules. As a result, H2 ``astro-chemistry'' is likely to determine the epoch when the first astrophysical objects appear. We summarize results of recent three-dimensional simulations. A discussion of the effects of feedback, and implications for the reionization of the universe is also given.

  10. Improved mechanical and electrical properties in electrospun polyimide/multiwalled carbon nanotubes nanofibrous composites

    SciTech Connect (OSTI)

    Zha, Jun-Wei; Sun, Fang; Wang, Si-Jiao; Wang, Dongrui; Lin, Xiang; Dang, Zhi-Min, E-mail: dangzm@ustb.edu.cn [Laboratory of Dielectric Polymer Materials and Devices, Department of Polymer Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Chen, George [School of Electronics and Computer Science, University of Southampton, Southampton SO17 1BJ (United Kingdom)

    2014-10-07

    Highly aligned polyimide (PI) and PI/multi-walled carbon nanotubes (PI/MWCNTs) nanofibrous composites by incorporating poly(ethylene oxide) as the dispersing medium were fabricated using electrospinning technique. The morphology, mechanical, and electrical properties of the electrospun nanofibrous composites were investigated. Scanning electron microscope showed that the functionalized MWCNTs (f-MWCNTs) were well dispersed and oriented along the nanofiber axis. Analysis of electrical properties indicated a remarkable improvement on the alternating current conductivity by introduction of the aligned f-MWCNTs. Besides, with addition of 3 vol. % f-MWCNTs, the obvious enhancement of tensile modulus and strength was achieved. Thus, the electrospun PI/MWCNTs nanofibrous composites have great potential applications in multifunctional engineering materials.

  11. Energy, Charge, and Spin Transport in Molecules and Self-Assembled Nanostructures Inspired by Photosynthesis

    SciTech Connect (OSTI)

    Wasielewski, Michael R. (NWU)

    2008-10-03

    Electron transfer in biological molecules provides both insight and inspiration for developing chemical systems having similar functionality. Photosynthesis is an example of an integrated system in which light harvesting, photoinduced charge separation, and catalysis combine to carry out two thermodynamically demanding processes, the oxidation of water and the reduction of carbon dioxide. The development of artificial photosynthetic systems for solar energy conversion requires a fundamental understanding of electron-transfer reactions between organic molecules. Since these reactions most often involve single-electron transfers, the spin dynamics of photogenerated radical ion pairs provide important information on how the rates and efficiencies of these reactions depend on molecular structure. Given this knowledge, the design and synthesis of large integrated structures to carry out artificial photosynthesis is moving forward. An important approach to achieving this goal is the development of small, functional building blocks, having a minimum number of covalent bonds, which also have the appropriate molecular recognition sites to facilitate self-assembly into a complete, functional artificial photosynthetic system.

  12. Electrostatic energy barriers from dielectric membranes upon approach of translocating DNA molecules

    E-Print Network [OSTI]

    Sahin Buyukdagli; T. Ala-Nissila

    2015-11-17

    We probe the electrostatic cost associated with the approach phase of DNA translocation events. Within an analytical theory at the Debye-Huckel level, we calculate the electrostatic free energy of a rigid DNA molecule interacting with a dielectric membrane. For carbon or silicon based low permittivity neutral membranes, the DNA molecule experiences a repulsive energy barrier between 10 kBT and 100 kBT. In the case of engineered membranes with high dielectric permittivity, the membrane surface attracts the DNA with an energy of the same magnitude. Both the repulsive and attractive interactions result from image-charge effects and their magnitude survive even for the thinnest graphene-based membranes of size d~6 A. For weakly charged membranes, the electrostatic free energy is always attractive at large separation distances but switches to repulsive close to the membrane surface. We also characterise the polymer length dependence of the interaction energy. For specific values of the membrane charge density, low permittivity membranes repel short polymers but attract long polymers. Our results can be used to control the strong electrostatic free energy of DNA-membrane interactions prior to translocation events by chemical engineering of the relevant system parameters.

  13. EXPERIMENTAL STUDY OF CO{sub 2} FORMATION BY SURFACE REACTIONS OF NON-ENERGETIC OH RADICALS WITH CO MOLECULES

    SciTech Connect (OSTI)

    Oba, Yasuhiro; Watanabe, Naoki; Kouchi, Akira; Hama, Tetsuya; Pirronello, Valerio

    2010-04-01

    Surface reactions between carbon monoxide and non-energetic hydroxyl radicals were carried out at 10 K and 20 K in order to investigate possible reaction pathways to yield carbon dioxide in dense molecular clouds. Hydroxyl radicals, produced by dissociating water molecules in microwave-induced plasma, were cooled down to 100 K prior to the introduction of CO. The abundances of species were monitored in situ using a Fourier transform infrared spectrometer. Formation of CO{sub 2} was clearly observed, even at 10 K, suggesting that reactions of CO with OH proceed with little or no activation barrier. The present results indicate that CO{sub 2} formation, due to reactions between CO and OH, occurs in tandem with H{sub 2}O formation, and this may lead to the formation of CO{sub 2} ice in polar environments, as typically observed in molecular clouds.

  14. Development of Carbon Based optically Transparent Electrodes from Pyrolyzed Photoresist for the Investigation of Phenomena at Electrified Carbon-Solution Interfaces

    SciTech Connect (OSTI)

    Sebastian Donner

    2007-12-01

    The work presented herein describes a fundamental investigations of carbon as electrode material by using the pyrolysis of photoresist to create an optically transparent material. The development of these carbon-based optically transparent electrodes (C-OTEs) enables investigations of molecular interactions within the electrical double layer, processes that are central to a wide range of important phenomena, including the impact of changes in the surface charge density on adsorption. The electrochemical importance of carbon cannot be understated, having relevance to separations and detection by providing a wide potential window and low background current in addition to being low cost and light weight. The interactions that govern the processes at the carbon electrode surface has been studied extensively. A variety of publications from the laboratories of McCreery and Kinoshita provide in depth summaries about carbon and its many applications in electrochemistry. These studies reveal that defects, impurities, oxidation, and a variety of functional groups create adsorption sites on carbon surfaces with different characteristics. The interest in C-OTEs was sparked by the desire to study and understand the behavior of individual molecules at electrified interfaces. It draws on the earlier development of Electrochemically Modulated Liquid Chromatography (EMLC), which uses carbon as the stationary phase. EMLC takes advantage of changing the applied potential to the carbon electrode to influence the retention behavior of analytes. However, perspectives gained from, for example, chromatographic measurements reflect the integrated response of a large ensemble of potentially diverse interactions between the adsorbates and the carbon electrode. Considering the chemically and physically heterogeneous surface of electrode materials such as glassy carbon, the integrated response provides little insight into the interactions at a single molecule level. To investigate individual processes, they have developed C-OTEs in order to couple electrochemistry with single molecule spectroscopy (SMS). Like EMLC, the novel merger of SMS with electrochemistry is a prime example of how a hybrid method can open new and intriguing avenues that are of both fundamental and technological importance. They show that by taking the benefits of total internal reflection fluorescence microscopy (TIRFM) and incorporating carbon as electrode material observations central to the interactions between single DNA molecules and an electrified carbon surface can be delineated. Using TIRFM while applying a positive potential to the electrode, individual molecules can be observed as they reversibly and irreversibly adsorb to the carbon surface. The positive potential attracts the negatively charged DNA molecules to the electrode surface. Dye labels on the DNA within the evanescent wave are excited and their fluorescence is captured by an intensified charge coupled device (ICCD) camera. Results are therefore presented regarding the interactions of {lambda}-DNA, 48,502 base pairs (48.5 kbp), HPV-16, 7.9 kbp, and 1 kbp fraction of pBR322 DNA. In addition to the influence of molecular size on adsorption, the fabrication, characterization, and more conventional spectroelectrochemical applications of these novel C-OTEs are presented.

  15. GENTLE IONISATION AND VIOLENT BREAK-UP OF MOLECULES USING SOFT X-RAYS

    E-Print Network [OSTI]

    Bapat, Bhas

    RRCAT Indore, June 2012 BHAS BAPAT (PRL, AHMEDABAD) BREAK-UP OF MOLECULES USING SOFT X-RAYS RRCAT INDORE INVESTIGATED RECENT RESULTS BHAS BAPAT (PRL, AHMEDABAD) BREAK-UP OF MOLECULES USING SOFT X-RAYS RRCAT INDORE-UP OF MOLECULES USING SOFT X-RAYS RRCAT INDORE, JUNE 2012 3 / 27 #12;INTRODUCTION MOLECULES A molecule may

  16. Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene

    SciTech Connect (OSTI)

    Yagi, Kiyoshi, E-mail: kiyoshi.yagi@riken.jp; Otaki, Hiroki [Theoretical Molecular Science Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)] [Theoretical Molecular Science Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

    2014-02-28

    A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O–H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (?{sub pq} = ?{sub s}|p{sub s} ? q{sub s}|). It is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and coupled-cluster with singles, doubles, and perturbative triples level of electronic structure theory, is generated and employed in the oc-VQDPT2 calculation to obtain the fundamental tones as well as selected overtones/combination tones coupled to the fundamentals through the Fermi resonance. The calculated frequencies of ethylene and trans-1,3-butadiene are found to be in excellent agreement with the experimental values with a mean absolute error of 8 and 9 cm{sup ?1}, respectively.

  17. Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C(3P) + CH4 Reaction

    E-Print Network [OSTI]

    Nguyen, Minh Tho

    Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching originating from the collision energy (12.2 kcal/mol), the sole reaction products are C2H3 + H, where 90 potential energy surface for the C(3P) + CH4 reaction have been performed using the CCSD(T)/6-311+G(3df,2p

  18. Research Report Forests and carbon

    E-Print Network [OSTI]

    , baseline, carbon, climate change mitigation, forestry, quality assurance, sequestration. FCRP013/FCResearch Report Forests and carbon: a review of additionality #12;#12;Forests and carbon: a review. ISBN 978-0-85538-816-4 Valatin, G. (2011). Forests and carbon: a review of additionality. Forestry

  19. Biosensors Based on Carbon Nanotubes

    SciTech Connect (OSTI)

    Lin, Yuehe; Yantasee, Wassana; Lu, Fang; Wang, Joseph; Musameh, Mustafa; Tu, Yi; Ren, Zhifeng

    2009-03-24

    This chapter summarizes the recent development of carbon nanotube based electrochemical biosensors work at PNNL.

  20. Biosensors Based on Carbon Nanotubes

    SciTech Connect (OSTI)

    Lin, Yuehe; Yantasee, Wassana; Lu, Fang; Wang, Joseph; Musameh, Mustafa; Tu, Yi; Ren, Zhifeng; J. A. Schwarz, C. Contescu, K. Putyera

    2004-04-01

    This invited review article summarizes recent work on biosensor development based on carbon nanotubes

  1. Method for synthesizing carbon nanotubes

    DOE Patents [OSTI]

    Fan, Hongyou

    2012-09-04

    A method for preparing a precursor solution for synthesis of carbon nanomaterials, where a polar solvent is added to at least one block copolymer and at least one carbohydrate compound, and the precursor solution is processed using a self-assembly process and subsequent heating to form nanoporous carbon films, porous carbon nanotubes, and porous carbon nanoparticles.

  2. ATK - Supersonic Carbon Capture

    ScienceCinema (OSTI)

    Castrogiovanni, Anthony (ACEnT Laboratories, President and CEO); Calayag, Bon (ATK, Program Manager)

    2014-04-11

    ATK and ACEnt Laboratories, with the help of ARPA-E funding, have taken an aerospace problem, supersonic condensation, and turned it into a viable clean energy solution for carbon capture.

  3. ATK - Supersonic Carbon Capture

    SciTech Connect (OSTI)

    Castrogiovanni, Anthony; Calayag, Bon

    2014-03-05

    ATK and ACEnt Laboratories, with the help of ARPA-E funding, have taken an aerospace problem, supersonic condensation, and turned it into a viable clean energy solution for carbon capture.

  4. CARBON DIOXIDE EMISSION REDUCTION

    E-Print Network [OSTI]

    Delaware, University of

    ........................................................................................ 21 2.3.5 Pulp and paper industry Technologies and Measures in Pulp and Paper IndustryCARBON DIOXIDE EMISSION REDUCTION TECHNOLOGIES AND MEASURES IN US INDUSTRIAL SECTOR FINAL REPORT

  5. Activated carbon aerogels

    SciTech Connect (OSTI)

    Hanzawa, Y.; Kaneko, K. [Chiba Univ. (Japan)] [Chiba Univ. (Japan); Pekala, R.W. [Lawrence Livermore National Lab., CA (United States)] [Lawrence Livermore National Lab., CA (United States); Dresselhaus, M.S. [Massachusetts Inst. of Technology, Cambridge, MA (United States)] [Massachusetts Inst. of Technology, Cambridge, MA (United States)

    1996-12-25

    Activated carbon aerogels were obtained from the CO{sub 2} activation of the carbon aerogels. The adsorption isotherms of nitrogen on activated carbon aerogels at 77 K were measured and analyzed by the high-resolution {alpha}{sub s} plot to evaluate their porosities. The {alpha}{sub s} plot showed an upward deviation from linearity below {alpha}{sub s} = 0.5, suggesting that the presence of micropores becomes more predominant with the extent of the activation. Activation increased noticeably the pore volume and the surface area (the maximum value: 2600 m{sup 2}.g{sup -1}) without change of the basic network structure of primary particles. Activated carbon aerogels had a bimodal pore size distribution of uniform micropores and mesopores. 16 refs., 2 figs., 1 tab.

  6. Regional Carbon Sequestration Partnerships

    Broader source: Energy.gov [DOE]

    DOE has created a network of seven Regional Carbon Sequestration Partnerships (RCSPs) to help develop the technology, infrastructure, and regulations to implement large-scale CO2 storage (also...

  7. Low Carbon Fuel Standards

    E-Print Network [OSTI]

    Sperling, Dan; Yeh, Sonia

    2009-01-01

    S O N I A YE H Low Carbon Fuel Standards The most direct andalternative transportation fuels is to spur innovation withstandard for upstream fuel producers. hen it comes to energy

  8. Black Carbon’s Properties and Role in the Environment: A Comprehensive Review

    E-Print Network [OSTI]

    Shrestha, Gyami

    2010-01-01

    black carbon and carbon dioxide emissions. Energ. Policyreduces predicted carbon dioxide emissions estimation by upincrease rates of carbon dioxide emissions [135,136]. Due to

  9. Black Carbon’s Properties and Role in the Environment: A Comprehensive Review

    E-Print Network [OSTI]

    Shrestha, Gyami

    2010-01-01

    Keywords: soil carbon sequestration; carbon budget;of an energy efficient carbon sequestration mechanism, asin the later section on carbon sequestration. In atmospheric

  10. Method of monitoring photoactive organic molecules in-situ during gas-phase deposition of the photoactive organic molecules

    DOE Patents [OSTI]

    Forrest, Stephen R.; Vartanian, Garen; Rolin, Cedric

    2015-06-23

    A method for in-situ monitoring of gas-phase photoactive organic molecules in real time while depositing a film of the photoactive organic molecules on a substrate in a processing chamber for depositing the film includes irradiating the gas-phase photoactive organic molecules in the processing chamber with a radiation from a radiation source in-situ while depositing the film of the one or more organic materials and measuring the intensity of the resulting photoluminescence emission from the organic material. One or more processing parameters associated with the deposition process can be determined from the photoluminescence intensity data in real time providing useful feedback on the deposition process.

  11. Multimonth controlled small molecule release from biodegradable thin films

    E-Print Network [OSTI]

    Hammond, Paula T.

    Long-term, localized delivery of small molecules from a biodegradable thin film is challenging owing to their low molecular weight and poor charge density. Accomplishing highly extended controlled release can facilitate ...

  12. Estimation method for the thermochemical properties of polycyclic aromatic molecules

    E-Print Network [OSTI]

    Yu, Joanna

    2005-01-01

    Polycyclic aromatic molecules, including polycyclic aromatic hydrocarbons (PAHs) have attracted considerable attention in the past few decades. They are formed during the incomplete combustion of hydrocarbon fuels and are ...

  13. Computational modeling of biological molecule separation in nanofluidic devices

    E-Print Network [OSTI]

    Fayad, Ghassan Najib, 1982-

    2010-01-01

    Separation of biological molecules such as DNA and protein is of great importance for the chemical and pharmaceutical industries. In recent years, several researchers focused on fabricating patterned regular sieving ...

  14. Gas-phase electron diffraction studies of unstable molecules 

    E-Print Network [OSTI]

    Noble-Eddy, Robert

    2009-01-01

    Gas-phase electron diffraction (GED) is the only viable technique for the accurate structural study of gas-phase molecules that contain more than ~10 atoms. Recent advances in Edinburgh have made it possible to study ...

  15. Ab-initio path integral techniques for molecules

    E-Print Network [OSTI]

    Daejin Shin; Ming-Chak Ho; J. Shumway

    2006-11-09

    Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path integral Monte Carlo is quite costly, we can extract many properties without explicitly calculating the electronic energies. We demonstrate how physically relevant quantities, such as bond-length, vibrational spectra, and polarizabilities of molecules may be sampled directly from the path integral simulation using Matsubura (temperature) Green's functions (imaginary-time correlation functions). These calculations on the hydrogen molecule are a proof-of-concept, designed to motivate new work on fixed-node path-integral calculations for molecules.

  16. Free energy reconstruction from irreversible single- molecule pulling experiments

    E-Print Network [OSTI]

    Minh, David

    2007-01-01

    Free Energy Reconstruction from Irreversible Single-Molecule Pulling Experiments,” which was also a sourcefree energy reconstruction method [21, 22], as well as several extensions [39, 40]. The source ?

  17. Supporting Information The free energy landscape of small molecule

    E-Print Network [OSTI]

    Caflisch, Amedeo

    Supporting Information The free energy landscape of small molecule unbinding Danzhi Huang author keywords: FKBP; molecular dynamics; free energy surface; transition state; single exponential kinetics; complex network; Hammond behavior September 24, 2010 #12;Huang and Caflisch, The free energy

  18. Isolated menthone reductase and nucleic acid molecules encoding same

    DOE Patents [OSTI]

    Croteau, Rodney B; Davis, Edward M; Ringer, Kerry L

    2013-04-23

    The present invention provides isolated menthone reductase proteins, isolated nucleic acid molecules encoding menthone reductase proteins, methods for expressing and isolating menthone reductase proteins, and transgenic plants expressing elevated levels of menthone reductase protein.

  19. Attosecond electron interferometry in atoms and molecules | Stanford...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Soifer, SIMES Program Description The interaction between an intense ultrafast laser pulse with a gas of atoms and molecules can lead to the emission of attosecond-duration XUV...

  20. Quantitative Characterization of Filament Dynamics by Single-Molecule Lifetime

    E-Print Network [OSTI]

    Needleman, Daniel

    CHAPTER 29 Quantitative Characterization of Filament Dynamics by Single-Molecule Lifetime University, Cambridge, Massachusetts 02138 Abstract I. Introduction to Cytoskeletal Filament Dynamics II III. Theoretical Foundations A. Equivalence to the First-Passage Time Problem B. Models of Filament

  1. Exploring the mechanome with optical tweezers and single molecule fluorescence

    E-Print Network [OSTI]

    Brau, Ricardo R. (Ricardo Rafael), 1979-

    2008-01-01

    The combination of optical tweezers and single molecule fluorescence into an instrument capable of making combined, coincident measurements adds an observable dimension that allows for the examination of the localized ...

  2. Stable Metal-Organic Frameworks Containing Single-Molecule Traps...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme Encapsulation Previous Next List Dawei Feng, Tian-Fu Liu, Jie Su, Mathieu Bosch, Zhangwen Wei, Wei Wan,...

  3. What Determines the Sticking Probability of Water Molecules on Ice?

    SciTech Connect (OSTI)

    Batista, Enrique; Ayotte, Patrick; Bilic , Ante; Kay, Bruce D.; Jonsson, Hannes

    2005-11-22

    We present both experimental and theoretical studies of the sticking of water molecules on ice. The sticking probability is unity over a wide range in energy (0.5 eV–1.5 eV) when the molecules are incident along the surface normal, but drops as the angle increases at high incident energy. This is explained in terms of the strong orientational dependence of the interaction of the molecule with the surface and the time required for the reorientation of the molecule. The sticking probability is found to scale with the component of the incident velocity in the plane of the surface, unlike the commonly assumed normal or total energy scaling.

  4. ION-MOLECULE INTERACTIONS IN CROSSED-BEAMS

    E-Print Network [OSTI]

    Hansen, Steven George

    2010-01-01

    stripping velocity then, assuming the reaction is a simple Hof-mass velocity, as many ion-molecule reactions do, then Qof-mass velocity than will those of exoergic reactions. An

  5. An experimental investigation of ethylene/O{sub 2}/diluent mixtures: Laminar flame speeds with preheat and ignition delays at high pressures

    SciTech Connect (OSTI)

    Kumar, Kamal; Mittal, Gaurav; Sung, Chih-Jen [Department of Mechanical and Aerospace Engineering, Case Western Reserve University, Cleveland, OH 44106 (United States); Law, Chung K. [Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States)

    2008-05-15

    The atmospheric pressure laminar flame speeds of premixed ethylene/O{sub 2}/N{sub 2} mixtures were experimentally measured over equivalence ratios ranging from 0.5 to 1.4 and mixture preheat temperatures varying from 298 to 470 K in a counterflow configuration. Ignition delay measurements were also conducted for ethylene/O{sub 2}/N{sub 2}/Ar mixtures using a rapid compression machine at compressed pressures from 15 to 50 bar and in the compressed temperature range from 850 to 1050 K. The experimental laminar flame speeds and ignition delays were then compared to the computed values using two existing chemical kinetic mechanisms. Results show that while the laminar flame speeds are reasonably predicted at room temperature conditions, the discrepancy becomes larger with increasing preheat temperature. A comparison of experimental and computational ignition delay times was also conducted and discussed. Sensitivity analysis further shows that the ignition delay is highly sensitive to the reactions of the vinyl radical with molecular oxygen. The reaction of ethylene with the HO{sub 2} radical was also found to be important for autoignition under the current experimental conditions. (author)

  6. Dendrimer Templated Synthesis of One Nanometer Rh and Pt Particles Supported on Mesoporous Silica: Catalytic Activity for Ethylene and Pyrrole Hydrogenation.

    SciTech Connect (OSTI)

    Huang, Wenyu; Kuhn, John N.; Tsung, Chia-Kuang; Zhang, Yawen; Habas, Susan E.; Yang, Peidong; Somorjai, Gabor A.

    2008-05-09

    Monodisperse rhodium (Rh) and platinum (Pt) nanoparticles as small as {approx}1 nm were synthesized within a fourth generation polyaminoamide (PAMAM) dendrimer, a hyperbranched polymer, in aqueous solution and immobilized by depositing onto a high-surface-area SBA-15 mesoporous support. X-ray photoelectron spectroscopy indicated that the as-synthesized Rh and Pt nanoparticles were mostly oxidized. Catalytic activity of the SBA-15 supported Rh and Pt nanoparticles was studied with ethylene hydrogenation at 273 and 293 K in 10 torr of ethylene and 100 torr of H{sub 2} after reduction (76 torr of H{sub 2} mixed with 690 torr of He) at different temperatures. Catalysts were active without removing the dendrimer capping but reached their highest activity after hydrogen reduction at a moderate temperature (423 K). When treated at a higher temperature (473, 573, and 673 K) in hydrogen, catalytic activity decreased. By using the same treatment that led to maximum ethylene hydrogenation activity, catalytic activity was also evaluated for pyrrole hydrogenation.

  7. Carbon dioxide removal process

    DOE Patents [OSTI]

    Baker, Richard W.; Da Costa, Andre R.; Lokhandwala, Kaaeid A.

    2003-11-18

    A process and apparatus for separating carbon dioxide from gas, especially natural gas, that also contains C.sub.3+ hydrocarbons. The invention uses two or three membrane separation steps, optionally in conjunction with cooling/condensation under pressure, to yield a lighter, sweeter product natural gas stream, and/or a carbon dioxide stream of reinjection quality and/or a natural gas liquids (NGL) stream.

  8. Lead carbonate scintillator materials

    DOE Patents [OSTI]

    Derenzo, S.E.; Moses, W.W.

    1991-05-14

    Improved radiation detectors containing lead carbonate or basic lead carbonate as the scintillator element are disclosed. Both of these scintillators have been found to provide a balance of good stopping power, high light yield and short decay constant that is superior to other known scintillator materials. The radiation detectors disclosed are favorably suited for use in general purpose detection and in medical uses. 3 figures.

  9. Stable configuration of a molecule as spontaneous symmetry breaking

    E-Print Network [OSTI]

    Vladimir Damljanovic

    2012-06-04

    In a molecule subjected to no external fields, motion of nuclei is governed by a function V of nuclear coordinates. This function (potential energy) is a sum of two terms: Coulomb repulsion between nuclei and the electronic effective potential E which results from the Born-Oppenheimer approximation. In this paper we have presented a group of coordinate transformations which are the symmetries of functions E and V. We showed that the formula for dynamical representation, which has fundamental importance in the symmetry analysis of normal modes of a molecule, follows from these symmetries. In addition, we proved that every molecule has at least one normal mode belonging to the totally symmetric (and therefore Raman-active) irreducible representation of the point group of that molecule. Next, we used symmetries of V and E to analyze possible shapes of some molecule types. We applied both Abud-Sartori-Michel theorem and symmetry adapted expansion of the electronic effective potential around united atom. Finally, we derived an approximate relation which predicts order of magnitude of the vibration frequency from the bond length in a diatomic molecule.

  10. Nuclear magnetic resonance investigation of dynamics in poly(ethylene oxide)-based lithium polyether-ester-sulfonate ionomers

    SciTech Connect (OSTI)

    Roach, David J. [Pennsylvania State University, University Park, PA (United States); Dou, Shichen [Pennsylvania State University, University Park, PA (United States); Colby, Ralph H. [Pennsylvania State University, University Park, PA (United States); Mueller, Karl T. [Pacific Northwest Lab., Richland, WA (United States). Environmental Molecular Sciences Lab.

    2012-01-01

    Nuclear magnetic resonance (NMR) spectroscopy has been utilized to investigate the dynamics of poly(ethylene oxide)-based lithium sulfonate ionomer samples that have low glass transition temperatures. 1H and 7Li spin-lattice relaxation times (T1) of the bulk polymer and lithium ions, respectively, were measured and analyzed in samples with a range of ion contents. The temperature dependence of T1 values along with the presence of minima in T1 as a function of temperature enabled correlation times and activation energies to be obtained for both the segmental motion of the polymer backbone and the hopping motion of lithium cations. Similar activation energies for motion of both the polymer and lithium ions in the samples with lower ion content indicate that the polymer segmental motion and lithium ion hopping motion are correlated in these samples, even though their respective correlation times differ significantly. A divergent trend is observed for correlation times and activation energies of the highest ion content sample with 100% lithium sulfonation due to the presence of ionic aggregation. Details of the polymer and cation dynamics on the nanosecond timescale are discussed and complement the findings of X-ray scattering and Quasi Elastic Neutron Scattering experiments.

  11. Autoignited laminar lifted flames of methane, ethylene, ethane, and n-butane jets in coflow air with elevated temperature

    SciTech Connect (OSTI)

    Choi, B.C.; Chung, S.H.

    2010-12-15

    The autoignition characteristics of laminar lifted flames of methane, ethylene, ethane, and n-butane fuels have been investigated experimentally in coflow air with elevated temperature over 800 K. The lifted flames were categorized into three regimes depending on the initial temperature and fuel mole fraction: (1) non-autoignited lifted flame, (2) autoignited lifted flame with tribrachial (or triple) edge, and (3) autoignited lifted flame with mild combustion. For the non-autoignited lifted flames at relatively low temperature, the existence of lifted flame depended on the Schmidt number of fuel, such that only the fuels with Sc > 1 exhibited stationary lifted flames. The balance mechanism between the propagation speed of tribrachial flame and local flow velocity stabilized the lifted flames. At relatively high initial temperatures, either autoignited lifted flames having tribrachial edge or autoignited lifted flames with mild combustion existed regardless of the Schmidt number of fuel. The adiabatic ignition delay time played a crucial role for the stabilization of autoignited flames. Especially, heat loss during the ignition process should be accounted for, such that the characteristic convection time, defined by the autoignition height divided by jet velocity was correlated well with the square of the adiabatic ignition delay time for the critical autoignition conditions. The liftoff height was also correlated well with the square of the adiabatic ignition delay time. (author)

  12. Nuclear magnetic resonance investigation of dynamics in poly(ethylene oxide)-based lithium polyether-ester-sulfonate ionomers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Roach, David J. [Pennsylvania State University, University Park, PA (United States); Dou, Shichen [Pennsylvania State University, University Park, PA (United States); Colby, Ralph H. [Pennsylvania State University, University Park, PA (United States); Mueller, Karl T. [Pacific Northwest Lab., Richland, WA (United States). Environmental Molecular Sciences Lab.

    2012-01-01

    Nuclear magnetic resonance (NMR) spectroscopy has been utilized to investigate the dynamics of poly(ethylene oxide)-based lithium sulfonate ionomer samples that have low glass transition temperatures. 1H and 7Li spin-lattice relaxation times (T1) of the bulk polymer and lithium ions, respectively, were measured and analyzed in samples with a range of ion contents. The temperature dependence of T1 values along with the presence of minima in T1 as a function of temperature enabled correlation times and activation energies to be obtained for both the segmental motion of the polymer backbone and the hopping motion of lithium cations. Similar activation energies for motion of both the polymer and lithium ions in the samples with lower ion content indicate that the polymer segmental motion and lithium ion hopping motion are correlated in these samples, even though their respective correlation times differ significantly. A divergent trend is observed for correlation times and activation energies of the highest ion content sample with 100% lithium sulfonation due to the presence of ionic aggregation. Details of the polymer and cation dynamics on the nanosecond timescale are discussed and complement the findings of X-ray scattering and Quasi Elastic Neutron Scattering experiments.

  13. Jumpstarting commercial-scale CO2 capture and storage with ethylene production and enhanced oil recovery in the US Gulf

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Middleton, Richard S.; Levine, Jonathan S.; Bielicki, Jeffrey M.; Viswanathan, Hari S.; Carey, J. William; Stauffer, Philip H.

    2015-04-27

    CO2 capture, utilization, and storage (CCUS) technology has yet to be widely deployed at a commercial scale despite multiple high-profile demonstration projects. We suggest that developing a large-scale, visible, and financially viable CCUS network could potentially overcome many barriers to deployment and jumpstart commercial-scale CCUS. To date, substantial effort has focused on technology development to reduce the costs of CO2 capture from coal-fired power plants. Here, we propose that near-term investment could focus on implementing CO2 capture on facilities that produce high-value chemicals/products. These facilities can absorb the expected impact of the marginal increase in the cost of production onmore »the price of their product, due to the addition of CO2 capture, more than coal-fired power plants. A financially viable demonstration of a large-scale CCUS network requires offsetting the costs of CO2 capture by using the CO2 as an input to the production of market-viable products. As a result, we demonstrate this alternative development path with the example of an integrated CCUS system where CO2 is captured from ethylene producers and used for enhanced oil recovery in the U.S. Gulf Coast region.« less

  14. Synthesis of silica coated zinc oxide–poly(ethylene-co-acrylic acid) matrix and its UV shielding evaluation

    SciTech Connect (OSTI)

    Ramasamy, Mohankandhasamy; Kim, Yu Jun; Gao, Haiyan; Yi, Dong Kee; An, Jeong Ho

    2014-03-01

    Graphical abstract: - Highlights: • Well layer thickness controlled silica shell was made on ZnO nanoparticles. • PEAA, an interfacial agent is used to make nanocomposite–polymer matrix by twin-screw extruder. • Si-ZnO/PEAA matrix is highly stable and UV protective as compared to ZnO/PEAA matrix. • Nanoparticle embedded polymer matrix is suggested to make UV shielding fabrics with Nylon4. - Abstract: Silica coated zinc oxide nanoparticles (Si-ZnO NPs) (7 nm thick) were synthesized successfully and melt blended with poly(ethylene-co-acrylic acid) (PEAA resin) to improving ultraviolet (UV) shielding of zinc oxide nanoparticles (ZnO NPs). The photostability of both the ZnO NPs and Si-ZnO NPs were analyzed by the difference in photoluminescence (PL) and by methylene blue (MB) degradation. Photo-degradation studies confirmed that Si-ZnO NPs are highly photostable compared to ZnO NPs. The melt blended matrices were characterized by field emission scanning electron microscopy interfaced with energy dispersive X-ray spectroscopy (FE-SEM-EDX). The UV shielding property was analyzed from the transmittance spectra of UV–visible (UV–vis) spectroscopy. The results confirmed fine dispersion of thick Si-ZnO NPs in the entire resin matrix. Moreover, the Si-ZnO/PEAA showed about 97% UV shielding properties than the ZnO/PEAA.

  15. Nuclear magnetic resonance investigation of dynamics in poly(ethylene oxide)-based lithium polyether-ester-sulfonate ionomers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Roach, David J.; Dou, Shichen; Colby, Ralph H.; Mueller, Karl T.

    2012-01-06

    Nuclear magnetic resonance (NMR) spectroscopy has been utilized to investigate the dynamics of poly(ethylene oxide)-based lithium sulfonate ionomer samples that have low glass transition temperatures. 1H and 7Li spin-lattice relaxation times (T1) of the bulk polymer and lithium ions, respectively, were measured and analyzed in samples with a range of ion contents. The temperature dependence of T1 values along with the presence of minima in T1 as a function of temperature enabled correlation times and activation energies to be obtained for both the segmental motion of the polymer backbone and the hopping motion of lithium cations. Similar activation energies formore »motion of both the polymer and lithium ions in the samples with lower ion content indicate that the polymer segmental motion and lithium ion hopping motion are correlated in these samples, even though their respective correlation times differ significantly. A divergent trend is observed for correlation times and activation energies of the highest ion content sample with 100% lithium sulfonation due to the presence of ionic aggregation. Details of the polymer and cation dynamics on the nanosecond timescale are discussed and complement the findings of X-ray scattering and Quasi Elastic Neutron Scattering experiments.« less

  16. Mechanistical studies on the formation and destruction of carbon monoxide (CO), carbon dioxide (CO2), and carbon trioxide (CO3)

    E-Print Network [OSTI]

    Kaiser, Ralf I.

    Mechanistical studies on the formation and destruction of carbon monoxide (CO), carbon dioxide (CO2 monoxide (CO), carbon dioxide (CO2), and molecular oxygen (O2) with varying carbon-to-oxygen ratios from 1 and destruction pathways of carbon monoxide (CO), carbon dioxide (CO2), and carbon trioxide (CO3

  17. Measurement of carbon capture efficiency and stored carbon leakage

    SciTech Connect (OSTI)

    Keeling, Ralph F.; Dubey, Manvendra K.

    2013-01-29

    Data representative of a measured carbon dioxide (CO.sub.2) concentration and of a measured oxygen (O.sub.2) concentration at a measurement location can be used to determine whether the measured carbon dioxide concentration at the measurement location is elevated relative to a baseline carbon dioxide concentration due to escape of carbon dioxide from a source associated with a carbon capture and storage process. Optionally, the data can be used to quantify a carbon dioxide concentration increase at the first location that is attributable to escape of carbon dioxide from the source and to calculate a rate of escape of carbon dioxide from the source by executing a model of gas-phase transport using at least the first carbon dioxide concentration increase. Related systems, methods, and articles of manufacture are also described.

  18. WESTCARB Carbon Atlas

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    The West Coast Regional Carbon Sequestration Partnership (known as WESTCARB) was established in Fall 2003. It is one of seven research partnerships co-funded by DOE to characterize regional carbon sequestration opportunities and conduct pilot-scale validation tests. The California Energy Commission manages WESTCARB and is a major co-funder. WESTCARB is characterizing the extent and capacity of geologic formations capable of storing CO2, known as sinks. Results are entered into a geographic information system (GIS) database, along with the location of major CO2-emitting point sources in each of the six WESTCARB states, enabling researchers and the public to gauge the proximity of candidate CO2 storage sites to emission sources and the feasibility of linking them via pipelines. Specifically, the WESTCARB GIS database (also known as the carbon atlas) stores layers of geologic information about potential underground storage sites, such as porosity and nearby fault-lines and aquifers. Researchers use these data, along with interpreted geophysical data and available oil and gas well logs to estimate the region's potential geologic storage capacity. The database also depicts existing pipeline routes and rights-of-way and lands that could be off-limits, which can aid the development of a regional carbon management strategy. The WESTCARB Carbon Atlas, which is accessible to the public, provides a resource for public discourse on practical solutions for regional CO2 management. A key WESTCARB partner, the Utah Automated Geographic Reference Center, has developed data serving procedures to enable the WESTCARB Carbon Atlas to be integrated with those from other regional partnerships, thereby supporting the U.S. Department of Energy's national carbon atlas, NATCARB

  19. Chemically modified carbonic anhydrases useful in carbon capture systems

    DOE Patents [OSTI]

    Novick, Scott J; Alvizo, Oscar

    2013-10-29

    The present disclosure relates to chemically modified carbonic anhydrase polypeptides and soluble compositions, homogenous liquid formulations comprising them. The chemically modified carbonic anhydrase polypeptides have improved properties relative to the same carbonic anhydrase polypeptide that is not chemically modified including the improved properties of increased activity and/or stability in the presence of amine compounds, ammonia, or carbonate ion. The present disclosure also provides methods of preparing the chemically modified polypeptides and methods of using the chemically modified polypeptides for accelerating the absorption of carbon dioxide from a gas stream into a solution as well as for the release of the absorbed carbon dioxide for further treatment and/or sequestering.

  20. Chemically modified carbonic anhydrases useful in carbon capture systems

    DOE Patents [OSTI]

    Novick, Scott; Alvizo, Oscar

    2013-01-15

    The present disclosure relates to chemically modified carbonic anhydrase polypeptides and soluble compositions, homogenous liquid formulations comprising them. The chemically modified carbonic anhydrase polypeptides have improved properties relative to the same carbonic anhydrase polypeptide that is not chemically modified including the improved properties of increased activity and/or stability in the presence of amine compounds, ammonia, or carbonate ion. The present disclosure also provides methods of preparing the chemically modified polypeptides and methods of using the chemically modified polypeptides for accelerating the absorption of carbon dioxide from a gas stream into a solution as well as for the release of the absorbed carbon dioxide for further treatment and/or sequestering.

  1. Carbon fuel particles used in direct carbon conversion fuel cells

    DOE Patents [OSTI]

    Cooper, John F. (Oakland, CA); Cherepy, Nerine (Oakland, CA)

    2011-08-16

    A system for preparing particulate carbon fuel and using the particulate carbon fuel in a fuel cell. Carbon particles are finely divided. The finely dividing carbon particles are introduced into the fuel cell. A gas containing oxygen is introduced into the fuel cell. The finely divided carbon particles are exposed to carbonate salts, or to molten NaOH or KOH or LiOH or mixtures of NaOH or KOH or LiOH, or to mixed hydroxides, or to alkali and alkaline earth nitrates.

  2. Carbon fuel particles used in direct carbon conversion fuel cells

    DOE Patents [OSTI]

    Cooper, John F.; Cherepy, Nerine

    2012-10-09

    A system for preparing particulate carbon fuel and using the particulate carbon fuel in a fuel cell. Carbon particles are finely divided. The finely dividing carbon particles are introduced into the fuel cell. A gas containing oxygen is introduced into the fuel cell. The finely divided carbon particles are exposed to carbonate salts, or to molten NaOH or KOH or LiOH or mixtures of NaOH or KOH or LiOH, or to mixed hydroxides, or to alkali and alkaline earth nitrates.

  3. Carbon fuel particles used in direct carbon conversion fuel cells

    DOE Patents [OSTI]

    Cooper, John F. (Oakland, CA); Cherepy, Nerine (Oakland, CA)

    2012-01-24

    A system for preparing particulate carbon fuel and using the particulate carbon fuel in a fuel cell. Carbon particles are finely divided. The finely dividing carbon particles are introduced into the fuel cell. A gas containing oxygen is introduced into the fuel cell. The finely divided carbon particles are exposed to carbonate salts, or to molten NaOH or KOH or LiOH or mixtures of NaOH or KOH or LiOH, or to mixed hydroxides, or to alkali and alkaline earth nitrates.

  4. Carbon Fuel Particles Used in Direct Carbon Conversion Fuel Cells

    DOE Patents [OSTI]

    Cooper, John F. (Oakland, CA); Cherepy, Nerine (Oakland, CA)

    2008-10-21

    A system for preparing particulate carbon fuel and using the particulate carbon fuel in a fuel cell. Carbon particles are finely divided. The finely dividing carbon particles are introduced into the fuel cell. A gas containing oxygen is introduced into the fuel cell. The finely divided carbon particles are exposed to carbonate salts, or to molten NaOH or KOH or LiOH or mixtures of NaOH or KOH or LiOH, or to mixed hydroxides, or to alkali and alkaline earth nitrates.

  5. Junction adhesion molecule expression influences hematopoietic and endothelial commitment of murine embryonic stem cells

    E-Print Network [OSTI]

    Stankovich, Basha Lorraine

    2009-01-01

    OF CALIFORNIA, MERCED Junction Adhesion Molecule Expressionstem cells. Junction adhesion molecules influence cell fateBirchmeier W. Balancing cell adhesion and Wnt signaling, the

  6. Chemical evolution of the HC3N and N2H+ molecules in dense cores of the Vela C giant molecular cloud complex

    E-Print Network [OSTI]

    Ohashi, Satoshi; Fujii, Kosuke; Sanhueza, Patricio; Luong, Quang Nguyen; Choi, Minho; Hirota, Tomoya; Mizuno, Norikazu

    2015-01-01

    We have observed the HC3N (J=10-9) and N2H+ (J=1-0) lines toward the Vela C molecular clouds with the Mopra 22 m telescope to study chemical characteristics of dense cores. The intensity distributions of these molecules are similar to each other at an angular resolution of 53", corresponding to 0.19 pc suggesting that these molecules trace the same dense cores. We identified 25 local peaks in the velocity-integrated intensity maps of the HC3N and/or N2H+ emission. Assuming LTE conditions, we calculated the column densities of these molecules and found a tendency that N2H+/HC3N abundance ratio seems to be low in starless regions while it seems to be high in star-forming regions, similar to the tendencies in the NH3/CCS, NH3/HC3N, and N2H+/CCS abundance ratios found in previous studies of dark clouds and the Orion A GMC. We suggest that carbon chain molecules, including HC3N, may trace chemically young molecular gas and N-bearing molecules, such as N2H+, may trace later stages of chemical evolution in the Vela ...

  7. Sensitive magnetic force detection with a carbon nanotube resonator

    SciTech Connect (OSTI)

    Willick, Kyle; Haapamaki, Chris; Baugh, Jonathan

    2014-03-21

    We propose a technique for sensitive magnetic point force detection using a suspended carbon nanotube (CNT) mechanical resonator combined with a magnetic field gradient generated by a ferromagnetic gate electrode. Numerical calculations of the mechanical resonance frequency show that single Bohr magneton changes in the magnetic state of an individual magnetic molecule grafted to the CNT can translate to detectable frequency shifts, on the order of a few kHz. The dependences of the resonator response to device parameters such as length, tension, CNT diameter, and gate voltage are explored and optimal operating conditions are identified. A signal-to-noise analysis shows that, in principle, magnetic switching at the level of a single Bohr magneton can be read out in a single shot on timescales as short as 10??s. This force sensor should enable new studies of spin dynamics in isolated single molecule magnets, free from the crystalline or ensemble settings typically studied.

  8. Chemical Sputtering of Fusion Plasma-Facing Carbon Surfaces

    SciTech Connect (OSTI)

    Krstic, Predrag; Stuart, Steven J.; Reinhold, Carlos O.

    2006-12-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. We perform molecular dynamics simulations of the chemical sputtering of deuterated amorphous carbon surfaces irradiated by low energy deuterium atoms and molecules ( ? 30 eV/D). Particular attention was paid to the proper preparation of the surfaces, as well as to the internal (rovibrational) state of impinging molecules. Sputtered hydrocarbons are analyzed with respect to their mass, kinetic energy and angular distribution. The sputtering yields are in good agreement with recent experimental results.

  9. Activated Carbon Composites for Air Separation

    SciTech Connect (OSTI)

    Baker, Frederick S [ORNL; Contescu, Cristian I [ORNL; Tsouris, Costas [ORNL; Burchell, Timothy D [ORNL

    2011-09-01

    Coal-derived synthesis gas is a potential major source of hydrogen for fuel cells. Oxygen-blown coal gasification is an efficient approach to achieving the goal of producing hydrogen from coal, but a cost-effective means of enriching O2 concentration in air is required. A key objective of this project is to assess the utility of a system that exploits porous carbon materials and electrical swing adsorption to produce an O2-enriched air stream for coal gasification. As a complement to O2 and N2 adsorption measurements, CO2 was used as a more sensitive probe molecule for the characterization of molecular sieving effects. To further enhance the potential of activated carbon composite materials for air separation, work was implemented on incorporating a novel twist into the system; namely the addition of a magnetic field to influence O2 adsorption, which is accompanied by a transition between the paramagnetic and diamagnetic states. The preliminary findings in this respect are discussed.

  10. Mon. Not. R. Astron. Soc. 000, 000{000 (2001) Printed 14 May 2001 (MN L A T E X style le v1.4) Sulphur-bearing carbon chains in IRC+10216

    E-Print Network [OSTI]

    Millar, Tom

    2001-01-01

    .4) Sulphur-bearing carbon chains in IRC+10216 T. J. Millar, 1 J. R. Flores, 2 and A. J. Markwick 1 1 ABSTRACT We have updated the chemical model of IRC+10216 developed by Millar, Herbst and Bettens (2000 star IRC+10216 (CW Leo) have shown it to be a rich source of organic molecules, particularly carbon

  11. Line Broadening and Temperature Dependence in the 0 --> 3 Overtone Band of Carbon Monoxide Cyril Hnatovsky , Adriana Predoi-Cross , Kimberly Strong , James R. Drummond , and D. Chris Benner1 1 1 1 2

    E-Print Network [OSTI]

    Strong, Kimberly

    Line Broadening and Temperature Dependence in the 0 --> 3 Overtone Band of Carbon Monoxide Cyril. Introduction Carbon monoxide (CO) is a trace constituent present in the Earth's atmosphere. It is produced, and the incomplete combustion of fossil fuels and biomass. The lifetime of an atmospheric CO molecule is relatively

  12. A Molecular Dynamics Simulation of Hydrogen Storage in Single Walled Carbon Nanotubes Shigeo MARUYAMA, Eng. Res. Inst., The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656

    E-Print Network [OSTI]

    Maruyama, Shigeo

    A Molecular Dynamics Simulation of Hydrogen Storage in Single Walled Carbon Nanotubes Shigeo : Molecular Dynamics Method, Hydrogen Storage, Single Walled Carbon Nanotubes, Lennard-Jones (1-4) (5) Dillon,10) A = 2.361×10-21 J/Å SWNT 5376 or 9000 Hydrogen Molecules 30 nm 10 nm 3.388 nm 7 Full SWNT (560 C atoms

  13. On carbon footprints and growing energy use

    E-Print Network [OSTI]

    Oldenburg, C.M.

    2012-01-01

    On carbon footprints and growing energy use Curtis M.reductions in the carbon footprint of a growing organizationhis own organization's carbon footprint and answers this

  14. ASSESSMENT OF HOUSEHOLD CARBON FOOTPRINT REDUCTION POTENTIALS

    E-Print Network [OSTI]

    Masanet, Eric

    2010-01-01

    of  American household carbon footprint. ” Ecological and  limitations) of carbon footprint estimates toward of the art in carbon footprint analyses for California, 

  15. Carbon contamination topography analysis of EUV masks

    E-Print Network [OSTI]

    Fan, Y.-J.

    2010-01-01

    induced carbon contamination of extreme ultraviolet optics,"and A. Izumi. "Carbon contamination of EL'V mask: filmEffect of Carbon Contamination on the Printing Performance

  16. Conductive Carbon Coatings for Electrode Materials

    E-Print Network [OSTI]

    Doeff, Marca M.; Kostecki, Robert; Wilcox, James; Lau, Grace

    2007-01-01

    Raman spectrum of the carbon coating. Deconvoluted peaksConductive Carbon Coatings for Electrode Materials Marca M.for optimizing the carbon coatings on non-conductive battery

  17. Participatory Carbon Monitoring: Operational Guidance for National...

    Open Energy Info (EERE)

    Participatory Carbon Monitoring: Operational Guidance for National REDD+ Carbon Accounting Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Participatory Carbon...

  18. Carbon nanotubes : synthesis, characterization, and applications

    E-Print Network [OSTI]

    Deck, Christian Peter

    2009-01-01

    around Surface-Attached Carbon Nanotubes. Ind. Eng. Chem.the flexural rigidity of carbon nanotube ensembles. AppliedNanotechnology in Carbon Materials. Acta Metallurgica, 1997.

  19. Carbon-particle generator

    DOE Patents [OSTI]

    Hunt, A.J.

    1982-09-29

    A method and apparatus whereby small carbon particles are made by pyrolysis of a mixture of acetylene carried in argon. The mixture is injected through a nozzle into a heated tube. A small amount of air is added to the mixture. In order to prevent carbon build-up at the nozzle, the nozzle tip is externally cooled. The tube is also elongated sufficiently to assure efficient pyrolysis at the desired flow rates. A key feature of the method is that the acetylene and argon, for example, are premixed in a dilute ratio, and such mixture is injected while cool to minimize the agglomeration of the particles, which produces carbon particles with desired optical properties for use as a solar radiant heat absorber.

  20. Modeling sympathetic cooling of molecules by ultracold atoms

    E-Print Network [OSTI]

    Lim, Jongseok; Hutson, Jeremy M; Tarbutt, M R

    2015-01-01

    We model sympathetic cooling of ground-state CaF molecules by ultracold Li and Rb atoms. The molecules are moving in a microwave trap, while the atoms are trapped magnetically. We calculate the differential elastic cross sections for CaF-Li and CaF-Rb collisions, using model Lennard-Jones potentials adjusted to give typical values for the s-wave scattering length. Together with trajectory calculations, these differential cross sections are used to simulate the cooling of the molecules, the heating of the atoms, and the loss of atoms from the trap. We show that a hard-sphere collision model based on an energy-dependent momentum transport cross section accurately predicts the molecule cooling rate but underestimates the rates of atom heating and loss. Our simulations suggest that Rb is a more effective coolant than Li for ground-state molecules, and that the cooling dynamics are less sensitive to the exact value of the s-wave scattering length when Rb is used. Using realistic experimental parameters, we find th...

  1. What is carbon monoxide? Carbon monoxide (CO) is a poisonous,

    E-Print Network [OSTI]

    Johnson, Eric E.

    other material containing carbon such as gasoline, kerosene, oil, propane, coal, or wood. Forges, blast is the internal combustion engine. How does CO harm you? Carbon monoxide is harmful when breathed because

  2. Carbon Capture and Storage

    SciTech Connect (OSTI)

    Friedmann, S

    2007-10-03

    Carbon capture and sequestration (CCS) is the long-term isolation of carbon dioxide from the atmosphere through physical, chemical, biological, or engineered processes. This includes a range of approaches including soil carbon sequestration (e.g., through no-till farming), terrestrial biomass sequestration (e.g., through planting forests), direct ocean injection of CO{sub 2} either onto the deep seafloor or into the intermediate depths, injection into deep geological formations, or even direct conversion of CO{sub 2} to carbonate minerals. Some of these approaches are considered geoengineering (see the appropriate chapter herein). All are considered in the 2005 special report by the Intergovernmental Panel on Climate Change (IPCC 2005). Of the range of options available, geological carbon sequestration (GCS) appears to be the most actionable and economic option for major greenhouse gas reduction in the next 10-30 years. The basis for this interest includes several factors: (1) The potential capacities are large based on initial estimates. Formal estimates for global storage potential vary substantially, but are likely to be between 800 and 3300 Gt of C (3000 and 10,000 Gt of CO{sub 2}), with significant capacity located reasonably near large point sources of the CO{sub 2}. (2) GCS can begin operations with demonstrated technology. Carbon dioxide has been separated from large point sources for nearly 100 years, and has been injected underground for over 30 years (below). (3) Testing of GCS at intermediate scale is feasible. In the US, Canada, and many industrial countries, large CO{sub 2} sources like power plants and refineries lie near prospective storage sites. These plants could be retrofit today and injection begun (while bearing in mind scientific uncertainties and unknowns). Indeed, some have, and three projects described here provide a great deal of information on the operational needs and field implementation of CCS. Part of this interest comes from several key documents written in the last three years that provide information on the status, economics, technology, and impact of CCS. These are cited throughout this text and identified as key references at the end of this manuscript. When coupled with improvements in energy efficiency, renewable energy supplies, and nuclear power, CCS help dramatically reduce current and future emissions (US CCTP 2005, MIT 2007). If CCS is not available as a carbon management option, it will be much more difficult and much more expensive to stabilize atmospheric CO{sub 2} emissions. Recent estimates put the cost of carbon abatement without CCS to be 30-80% higher that if CCS were to be available (Edmonds et al. 2004).

  3. Carbon | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LISTStar Energy LLCLtd Jump to: navigation, search Name: Carbon Trade LtdCarbon Jump

  4. Effect of an organic molecular coating on control over the conductance of carbon nanotube channel

    SciTech Connect (OSTI)

    Bobrinetskiy, I. I.; Emelianov, A. V.; Nevolin, V. K. Romashkin, A. V.

    2014-12-15

    It is shown that the coating of carbon nanotubes with molecules with a constant dipole moment changes the conductance of the tubes due to a variation in the structure of energy levels that participate in charge transport. The I–V characteristics of the investigated structures exhibit significant dependence of the channel conductance on the gate potential. The observed memory effect of conductance level can be explained by the rearrangement of polar groups and molecules as a whole in an electric field. The higher the dipole moment per unit length and the weaker the intermolecular interaction, the faster the rearrangement process is.

  5. ISSUES IN EVALUATING CARBON SEQUESTRATION AND ATTRIBUTING CARBON CREDITS TO GRASSLAND RESTORATION EFFORTS

    E-Print Network [OSTI]

    Wisconsin at Madison, University of

    ISSUES IN EVALUATING CARBON SEQUESTRATION AND ATTRIBUTING CARBON CREDITS TO GRASSLAND RESTORATION examines biological carbon sequestration using a grassland restoration as a model system. Chapter 1 for biological carbon sequestration. In this analysis, we found that significantly greater soil carbon

  6. WHAT TO DO ABOUT CLIMATE CHANGE? Slowing the rate of carbon burning won't stop global warming

    E-Print Network [OSTI]

    Baez, John

    WHAT TO DO ABOUT CLIMATE CHANGE? #12;Slowing the rate of carbon burning won't stop global warming: most CO2 stays in the air over a century, though individual molecules come and go. Global warming. But we need to research it -- starting now. If global warming gets bad, public opinion may suddently flip

  7. WHAT TO DO ABOUT CLIMATE CHANGE? Slowing the rate of carbon burning won't stop global warming

    E-Print Network [OSTI]

    Baez, John

    : most CO2 stays in the air over a century, though individual molecules come and go. Global warming. In 2004, Pacala and Socolow said merely holding worldwide carbon emissions constant for 50 years would. Starting now, double existing nuclear power. Replace 1400 gigawatts of coal-burning power plants with gas

  8. Spectroscopy and reactions of vibrationally excited transient molecules

    SciTech Connect (OSTI)

    Dai, H.L. [Univ. of Pennsylvania, Philadelphia (United States)

    1993-12-01

    Spectroscopy, energy transfer and reactions of vibrationally excited transient molecules are studied through a combination of laser-based excitation techniques and efficient detection of emission from the energized molecules with frequency and time resolution. Specifically, a Time-resolved Fourier Transform Emission Spectroscopy technique has been developed for detecting dispersed laser-induced fluorescence in the IR, visible and UV regions. The structure and spectroscopy of the excited vibrational levels in the electronic ground state, as well as energy relaxation and reactions induced by specific vibronic excitations of a transient molecule can be characterized from time-resolved dispersed fluorescence in the visible and UV region. IR emissions from highly vibrational excited levels, on the other hand, reveal the pathways and rates of collision induced vibrational energy transfer.

  9. A genetic algorithm based method for docking flexible molecules

    SciTech Connect (OSTI)

    Judson, R.S. [Sandia National Labs., Livermore, CA (United States); Jaeger, E.P.; Treasurywala, A.M. [Sterling-Winthrop Inc., Collegeville, PA (United States)

    1993-11-01

    The authors describe a computational method for docking flexible molecules into protein binding sites. The method uses a genetic algorithm (GA) to search the combined conformation/orientation space of the molecule to find low energy conformation. Several techniques are described that increase the efficiency of the basic search method. These include the use of several interacting GA subpopulations or niches; the use of a growing algorithm that initially docks only a small part of the molecule; and the use of gradient minimization during the search. To illustrate the method, they dock Cbz-GlyP-Leu-Leu (ZGLL) into thermolysin. This system was chosen because a well refined crystal structure is available and because another docking method had previously been tested on this system. Their method is able to find conformations that lie physically close to and in some cases lower in energy than the crystal conformation in reasonable periods of time on readily available hardware.

  10. Few-photon coherent nonlinear optics with a single molecule

    E-Print Network [OSTI]

    Maser, Andreas; Utikal, Tobias; Götzinger, Stephan; Sandoghdar, Vahid

    2015-01-01

    The pioneering experiments of linear spectroscopy were performed using flames in the 1800s, but nonlinear optical measurements had to wait until lasers became available in the twentieth century. Because the nonlinear cross section of materials is very small, usually macroscopic bulk samples and pulsed lasers are used. Numerous efforts have explored coherent nonlinear signal generation from individual nanoparticles or small atomic ensembles with millions of atoms. Experiments on a single semiconductor quantum dot have also been reported, albeit with a very small yield. Here, we report on coherent nonlinear spectroscopy of a single molecule under continuous-wave single-pass illumination, where efficient photon-molecule coupling in a tight focus allows switching of a laser beam by less than a handful of pump photons nearly resonant with the sharp molecular transition. Aside from their fundamental importance, our results emphasize the potential of organic molecules for applications such as quantum information pro...

  11. Cumulative Carbon and Just Allocation of the Global Carbon Commons

    E-Print Network [OSTI]

    goal for a theory of justice: first to reduce the growth rate of global carbon dioxide emissions such activitiespersist.In thispaper the conceptis usedto addressthe question offair allocation of carbon emissions nations could continue emissions for much longer before exhausting theirfair share of the Carbon Commons

  12. Hydrogen Confinement in Carbon Nanopores: Extreme Densification at Ambient Temperature

    SciTech Connect (OSTI)

    Gallego, Nidia C [ORNL; He, Lilin [ORNL; Saha, Dipendu [ORNL; Contescu, Cristian I [ORNL; Melnichenko, Yuri B [ORNL

    2011-01-01

    In-situ small angle neutron scattering (SANS) studies of hydrogen confined in small pores of polyfurfuryl alcohol-derived activated carbon (PFAC) at room-temperature provided for the first time its phase behavior in equilibrium with external H2 at pressures up to 200 bar. The data was used to evaluate the density of the adsorbed fluid, which appears to be a function of both pore size and pressure, and approaches the liquid hydrogen density in narrow nanopores at 200 bar. The surface-molecule interactions responsible for densification of hydrogen within the pores create internal pressures which exceed by a factor of up to ~ 60 the external gas pressures, confirming the benefits of adsorptive over compressive storage. These results can be utilized to guide the development of new carbon adsorbents tailored for maximum hydrogen storage capacities at near ambient temperatures.

  13. Sensor applications of carbon nanotubes

    E-Print Network [OSTI]

    Rushfeldt, Scott I

    2005-01-01

    A search of published research on sensing mechanisms of carbon nanotubes was performed to identify applications in which carbon nanotubes might improve on current sensor technologies, in either offering improved performance, ...

  14. Large Magnetization at Carbon Surfaces

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Large Magnetization at Carbon Surfaces Print From organic matter to pencil lead, carbon is a versatile element. Now, another use has been found: magnets. One would not expect pure...

  15. Carbon nanotubes: synthesis and functionalization 

    E-Print Network [OSTI]

    Andrews, Robert

    2007-01-01

    conditions were then used as the basis of several comparative CVD experiments showing that the quality of nanotubes and the yield of carbon depended on the availability of carbon to react. The availability could be controlled by the varying concentration...

  16. Spectroscopic and dynamical studies of highly energized small polyatomic molecules

    SciTech Connect (OSTI)

    Field, R.W.; Silbey, R.J.

    1990-01-01

    The formyl radical and the acetylene molecule were chosen for these studies. The visible and fluorescence spectra of the formyl radical were recorded, and the spectral results are used as a basis to explain the electronic structure. Optical-optical double resonance studies of acetylene were recorded, and the spectral results are interpreted. The results of Zeeman and Stark anticrossing and quantum beat studies of acetylene are reported, and they provide an unusually detailed view of both Intersystem Crossing and Internal Conversion in small polyatomic molecules. 22 references are cited as resulting from Department of Energy sponsorship of this project.

  17. Spectroscopic Investigations of Selected Cyclic and Bicyclic Molecules 

    E-Print Network [OSTI]

    McCann, Kathleen Rae

    2010-10-12

    fluorescence spectroscopy of jet-cooled molecules along with ultraviolet absorption spectroscopy. In recent years the group has investigated a number of bicyclic molecules containing the benzene ring including tetralin7 (TET) and 1,4-benzodioxan8 (14BZD.... stretch 3081 [3047] A? 26 35 Benzene stretch 756 722 2 2 C-H stretch [3072] [3028] 27 37 Benzene ring bend 712 682 3 3 C-H stretch 3060 R [3020] 28 39 Benzene ring bend 588 525 4 4 C-H stretch 3031 R [3005] 29 41 Sat. ring bend...

  18. Control of charge migration in molecules by ultrashort laser pulses

    E-Print Network [OSTI]

    Nikolay V. Golubev; Alexander I. Kuleff

    2015-02-19

    Due to electronic many-body effects, the ionization of a molecule can trigger ultrafast electron dynamics appearing as a migration of the created hole charge throughout the system. Here we propose a scheme for control of the charge migration dynamics with a single ultrashort laser pulse. We demonstrate by fully ab initio calculations on a molecule containing a chromophore and an amine moieties that simple pulses can be used for stopping the charge-migration oscillations and localizing the charge on the desired site of the system. We argue that this control may be used to predetermine the follow-up nuclear rearrangement and thus the molecular reactivity.

  19. The Australian terrestrial carbon budget

    E-Print Network [OSTI]

    2013-01-01

    the Australian National Green- house Gas Inventory (DCCEE,fuel emissions Carbon and green house gas (GHG) accounts are

  20. Carbon cloth supported electrode

    DOE Patents [OSTI]

    Lu, Wen-Tong P. (Upper St. Clair, PA); Ammon, Robert L. (Baldwin both of, PA)

    1982-01-01

    A flow-by anode is disclosed made by preparing a liquid suspension of about to about 18% by weight solids, the solids comprising about 3.5 to about 8% of a powdered catalyst of platinum, palladium, palladium oxide, or mixtures thereof; about 60 to about 76% carbon powder (support) having a particle size less than about 20 m.mu.m and about 20 to about 33% of an inert binder having a particle size of less than about 500 m.mu.m. A sufficient amount of the suspension is poured over a carbon cloth to form a layer of solids about 0.01 to about 0.05 cm thick on the carbon cloth when the electrode is completed. A vacuum was applied to the opposite side of the carbon cloth to remove the liquid and the catalyst layer/cloth assembly is dried and compressed at about 10 to about 50 MPa's. The binder is then sintered in an inert atmosphere to complete the electrode. The electrode is used for the oxidation of sulfur dioxide in a sulfur based hybrid cycle for the decomposition of water.

  1. Carbon Footprint Calculator

    Broader source: Energy.gov [DOE]

    This calculator estimates the amount of carbon emissions you and members of your household are responsible for. It does not include emissions associated with your work or getting to work if you commute by public transportation. It was developed by IEEE Spectrum magazine.

  2. CARBON -14 PHYSICAL DATA

    E-Print Network [OSTI]

    Vallino, Joseph J.

    CARBON - 14 [14C] PHYSICAL DATA · Beta Energy: 156 keV (maximum) 49 keV (average) (100% abundance on wipes. #12;RADIATION MONITORING DOSIMETERS · Not needed (beta energy too low). · 14C Beta Dose Rate: 6) · Effective Half-Life: 40 days (unbound) · Specific Activity: 4460 mCi/gram · Maximum Beta Range in Air: 24

  3. Carbon smackdown: wind warriors

    ScienceCinema (OSTI)

    Glen Dahlbacka of the Accelerator & Fusion Research Division and Ryan Wiser of the Environmental Energy Technologies Division are the speakers.

    2010-09-01

    July 16. 2010 carbon smackdown summer lecture: learn how Berkeley Lab scientists are developing wind turbines to be used in an urban setting, as well as analyzing what it will take to increase the adoption of wind energy in the U.S.

  4. Extinction Monitor by Using a Dissociation of Hydrogen Molecule to Atoms with High Energy Proton Beam

    E-Print Network [OSTI]

    Itahashi, I; Arimoto, Y; Kuno, Y; Sato, A; Yoshida, M Y

    2008-01-01

    Extinction Monitor by Using a Dissociation of Hydrogen Molecule to Atoms with High Energy Proton Beam

  5. OF CARBON FIBERS TURBINE BLADE

    E-Print Network [OSTI]

    THE USE IN WIND DESIGN: OF CARBON FIBERS TURBINE BLADE A SERI-8BLADE EXAMPLE Cheng Printed March 2000 The Use of Carbon Fibers in Wind Turbine Blade Design: a SERI-8 Blade Example Cheng represent different volumes of carbon fibers in the blade, were also studied for two design options

  6. 4, 21112145, 2007 Enhanced carbon

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    are generally low in productivity and carbon (C) storage. We report, however, large increases in C sequestration . Carbon sequestration following afforestation was associated with increased N use efficiency as reflected of terrestrial ecosystems that leads to increased carbon (C) sequestration. One of those means is afforestation

  7. 4, 99123, 2007 Amazon carbon

    E-Print Network [OSTI]

    Boyer, Edmond

    , suggested much larger estimates for tropical forest carbon sequestration in the Ama- zon BasinBGD 4, 99­123, 2007 Amazon carbon balanc J. Lloyd et al. Title Page Abstract Introduction Discussions is the access reviewed discussion forum of Biogeosciences An airborne regional carbon balance

  8. 3, 409447, 2006 Modeling carbon

    E-Print Network [OSTI]

    Boyer, Edmond

    not only impaired the soil fertility but also increased the amount of carbon dioxide (CO2) emitted fromBGD 3, 409­447, 2006 Modeling carbon dynamics in farmland of China F. Zhang et al. Title Page impacts of management alternatives on soil carbon storage of farmland in Northwest China F. Zhang1,3 , C

  9. Carbon Nanomaterials: The Ideal Interconnect

    E-Print Network [OSTI]

    Carbon Nanomaterials: The Ideal Interconnect Technology for Next- Generation ICs Hong Li, Chuan Xu-generation ICs. In this research, carbon nanomaterials, with their many attractive properties, are emerging-a`-vis optical and RF interconnects, and we illustrate why carbon nanomaterials constitute the ideal intercon

  10. Dispersion toughened silicon carbon ceramics

    DOE Patents [OSTI]

    Wei, G.C.

    1984-01-01

    Fracture resistant silicon carbide ceramics are provided by incorporating therein a particulate dispersoid selected from the group consisting of (a) a mixture of boron, carbon and tungsten, (b) a mixture of boron, carbon and molybdenum, (c) a mixture of boron, carbon and titanium carbide, (d) a mixture of aluminum oxide and zirconium oxide, and (e) boron nitride. 4 figures.

  11. Apparatus for producing carbon-coated nanoparticles and carbon nanospheres

    DOE Patents [OSTI]

    Perry, W. Lee; Weigle, John C.; Phillips, Jonathan

    2015-10-20

    An apparatus for producing carbon-coated nano- or micron-scale particles comprising a container for entraining particles in an aerosol gas, providing an inlet for carbon-containing gas, providing an inlet for plasma gas, a proximate torch for mixing the aerosol gas, the carbon-containing gas, and the plasma gas, bombarding the mixed gases with microwaves, and providing a collection device for gathering the resulting carbon-coated nano- or micron-scale particles. Also disclosed is a method and apparatus for making hollow carbon nano- or micro-scale spheres.

  12. Distributed Energy Resources for Carbon Emissions Mitigation

    E-Print Network [OSTI]

    Firestone, Ryan; Marnay, Chris

    2008-01-01

    Distributed Energy Resource Technology Characterizations. ”ABORATORY Distributed Energy Resources for Carbon Emissions5128 Distributed Energy Resources for Carbon Emissions

  13. Electrobiocommodities from Carbon Dioxide: Enhancing Microbial...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Electrobiocommodities from Carbon Dioxide: Enhancing Microbial Electrosynthesis with Synthetic Electromicrobiology and System Design Electrobiocommodities from Carbon Dioxide:...

  14. Establishing MICHCARB, a geological carbon sequestration research...

    Office of Scientific and Technical Information (OSTI)

    Western Michigan University 58 GEOSCIENCES Geological carbon sequestration Enhanced oil recovery Characterization of oil, gas and saline reservoirs Geological carbon...

  15. Development and Commercialization of Alternative Carbon Fiber...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Alternative Carbon Fiber Precursors and Conversion Technologies - Advanced Conversion Development and Commercialization of Alternative Carbon Fiber Precursors and Conversion...

  16. Manufacturing Energy and Carbon Footprint References | Department...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    References Manufacturing Energy and Carbon Footprint References footprintreferences.pdf More Documents & Publications 2010 Manufacturing Energy and Carbon Footprints: References...

  17. Thermodynamic assessment of microencapsulated sodium carbonate slurry for carbon capture

    SciTech Connect (OSTI)

    Stolaroff, Joshuah K.; Bourcier, William L.

    2014-01-01

    Micro-encapsulated Carbon Sorbents (MECS) are a new class of carbon capture materials consisting of a CO?- absorbing liquid solvent contained within solid, CO?-permeable, polymer shells. MECS enhance the rate of CO? absorption for solvents with slow kinetics and prevent solid precipitates from scaling and fouling equipment, two factors that have previously limited the use of sodium carbonate solution for carbon capture. Here, we examine the thermodynamics of sodium carbonate slurries for carbon capture. We model the vapour-liquid-solid equilibria of sodium carbonate and find several features that can contribute to an energy-efficient capture process: very high CO? pressures in stripping conditions, relatively low water vapour pressures in stripping conditions, and good swing capacity. The potential energy savings compared with an MEA system are discussed.

  18. Thermodynamic assessment of microencapsulated sodium carbonate slurry for carbon capture

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Stolaroff, Joshuah K.; Bourcier, William L.

    2014-01-01

    Micro-encapsulated Carbon Sorbents (MECS) are a new class of carbon capture materials consisting of a CO?- absorbing liquid solvent contained within solid, CO?-permeable, polymer shells. MECS enhance the rate of CO? absorption for solvents with slow kinetics and prevent solid precipitates from scaling and fouling equipment, two factors that have previously limited the use of sodium carbonate solution for carbon capture. Here, we examine the thermodynamics of sodium carbonate slurries for carbon capture. We model the vapour-liquid-solid equilibria of sodium carbonate and find several features that can contribute to an energy-efficient capture process: very high CO? pressures in stripping conditions,more »relatively low water vapour pressures in stripping conditions, and good swing capacity. The potential energy savings compared with an MEA system are discussed.« less

  19. Reactions of carbon atoms in pulsed molecular beams

    SciTech Connect (OSTI)

    Reisler, H. [Univ. of Southern California, Los Angeles (United States)

    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.

  20. On the physical adsorption of vapors by microporous carbons

    SciTech Connect (OSTI)

    Bradley, R.H. (Univ. of Technology, Loughborough (United Kingdom). Inst. of Surface Science and Technology); Rand, B. (Univ. of Leeds (United Kingdom). Division of Ceramics)

    1995-01-01

    The physical adsorption of nonpolar and polar vapors by active carbons is discussed in relation to pore structure and pore wall chemistry. For nonpolar vapors the Dubinin-Radushkevich equation is used to derive micropore volumes (W[sub 0]), average adsorption energies (E[sub 0]), and micropore widths (L) for a number of systems. These parameters are used to interpret the adsorption behavior of nitrogen which, because it is a relatively small molecule, is frequently used at 77 K to probe porosity and surface area. Results are presented for three carbons from differing precursors, namely, coal, coconut shells, and polyvinylidene chloride (PVDC) to illustrate the applicability of the technique. For the latter carbon increases in micropore size, induced by activation in carbon dioxide, and reductions in accessible pore volume caused by heat treatment in argon are also characterized and related to structural changes. The approach is then extended to the adsorption of larger hydrogen vapors, where the resulting W[sub 0] values may require correction for molecular packing effects which occur in the lower relative pressure regions of the isotherms, i.e., during the filling of ultramicropores. These packing effects are shown to limit the use of the Polanyi characteristic curve for correlating isotherm data for several vapors, of differing molecular size, by one adsorbent. Data for the adsorption of water, which is a strongly polar liquid, have been interpreted using the Dubinin-Serpinsky equation.

  1. Characterization of illuminated semiconductor/solid-electrolyte junctions. photoelectrochemical investigation of a poly(ethylene oxide) cell. Interim technical report 1 Mar-30 Apr 83

    SciTech Connect (OSTI)

    Sammells, A.F.; Ang, P.G.P.

    1983-05-01

    Photoelectrochemical effects have been observed with solid-state cells using a poly(ethylene oxide) .NaSCN solid polymer electrolyte containing a Na2S/S redox couple. Photoeffects were observed at the interface of this electrolyte with p-InP, n-GaAs, and in a two-photoelectrode cell of configuration p-InP/PEO-NaSCN, Na2S,S/n-CdS. In this latter cell, photopotentials of 540 mV were generated using 100 mW/cm2 quartz iodine illumination.

  2. CALCULATING THE CARBON FOOTPRINT SUPPLY CHAIN FOR

    E-Print Network [OSTI]

    Su, Xiao

    CALCULATING THE CARBON FOOTPRINT SUPPLY CHAIN FOR THE SEMICONDUCTOR INDUSTRY By: Yasser Dessouky #12;Carbon Footprint Supply Chain Carbon Trust defines carbon footprint of a supply chain as follows: "The carbon footprint of a product is the carbon dioxide emitted across the supply chain for a single

  3. Direct effect of diagnostic ultrasound on genetically interesting molecules

    SciTech Connect (OSTI)

    Ciatti, S.; Domokos, G.; Koevesi-Domokos, S.; Milano, F.

    1981-01-01

    Ultrasound is a non-ionizing radiation and at typical intensities used in diagnostic sonography, macroscopic damage to tissues is negligible. Some recent experiments, however, provided evidence for possible genetic damage caused by relatively low-intensity ultrasound irradiation. Although the implications of such experiments concerning possible genetic damage caused by low intensity ultrasound irradiation are not yet completely understood, the very existence of such results raises an important theoretical question. Is it possible that a non-ionizing radiation can cause significant changes in the structure of a typical DNA molecule. Several mechanisms exist which are responsible for such changes including: (1) structural changes in the molecule due to sound absorption from a high harmonic of the repetition frequency of a pulsed ultrasound radiation; (2) structural changes due to multi-phonon absorption from low harmonics of the repetition frequency; and (3) break-up of the molecule as a consequence of the excitation of collective vibrations. The calculations presented suggest that, should damage to DNA in vitro caused by low-intensity ultrasound be confirmed beyond reasonable doubt, such catastrophic changes in the structure of DNA molecules are more likely to arise as a result of their collective modes rather than from a localizable breakup of some hydrogen bonds. (ERB)

  4. Timedependent variational approach to molecules in strong laser fields

    E-Print Network [OSTI]

    Gross, E.K.U.

    solution find correlated approach improves significantly a mean­field treatment, especially laser fields molecular binding forces. For instance, electric field atomic nucleus first bohr orbit hydrogen atom field progress been made, situation less advanced molecules additional nuclear degrees freedom tremendously

  5. TECHNICAL ADVANCE Minitags for small molecules: detecting targets of reactive

    E-Print Network [OSTI]

    Bogyo, Matthew

    and salicylic acid), secondary metabolites and exogenous small molecules like herbicides or growth regulators in living plant tissues using `click chemistry' Farnusch Kaschani1 , Steven H. L. Verhelst2, , Paul F. van , Matthew Bogyo2 and Renier A. L. van der Hoorn1,4, * 1 Plant Chemetics Lab, Chemical Genomics Centre

  6. A Mountain Pass for Reacting Molecules Mathieu LEWIN

    E-Print Network [OSTI]

    A Mountain Pass for Reacting Molecules Mathieu LEWIN CEREMADE, CNRS UMR 7534, Universit'e Paris IX nuclei, and look for a mountain pass point between the two minima in the non­relativistic Schr by the mountain pass method are not compact. This enables us to identify precisely the possible values

  7. Catalyzed Molecule Replication in an Artificial Chemistry Thomas E. Portegys

    E-Print Network [OSTI]

    Portegys, Thomas E.

    Catalyzed Molecule Replication in an Artificial Chemistry Thomas E. Portegys Illinois State University Campus Box 5150 Normal, Illinois, USA 61790-5150 portegys@ilstu.edu Abstract This paper and Ikegami's autocatalytic membrane formation (1999), and lattice molecular systems (McMullin and Varela 1997

  8. Positron-molecule interactions: Resonant attachment, annihilation, and bound states

    E-Print Network [OSTI]

    Gribakin, Gleb

    , Northern Ireland, United Kingdom J. A. Young Jet Propulsion Laboratory, California Institute of Technology with the number of vibrational degrees of freedom, approximately as the fourth power of the number of atoms. Positron-molecule wave function 2563 D. Direct annihilation: Virtual and weakly bound positron states 2564

  9. Single Molecule Study of Cellulase Hydrolysis of Crystalline Cellulose

    SciTech Connect (OSTI)

    Liu, Y.-S.; Luo, Y.; Baker, J. O.; Zeng, Y.; Himmel, M. E.; Smith, S.; Ding, S.-Y.

    2009-12-01

    This report seeks to elucidate the role of cellobiohydrolase-I (CBH I) in the hydrolysis of crystalline cellulose. A single-molecule approach uses various imaging techniques to investigate the surface structure of crystalline cellulose and changes made in the structure by CBH I.

  10. Evolvable Self-Replicating Molecules in an Artificial Chemistry

    E-Print Network [OSTI]

    Turk, Greg

    -reproducing organizational form constructing itself in a simple environment and capable of evolution'. One motivation environment based on a sim- ple physics and chemistry that supports self-replicating molecules somewhat with [9] that artificial chemistries are a good medium in which to study early evolution. Keywords

  11. Cysteine engineering of polyproteins for single-molecule force spectroscopy

    E-Print Network [OSTI]

    Dietz, Hendrik

    polyprotein construction. The basic concept of cysteine engineering of polyproteins is out- lined in Figure 1Cysteine engineering of polyproteins for single- molecule force spectroscopy Hendrik Dietz, Morten. We describe in detail the method to construct polyproteins with precisely controlled linkage

  12. Molecules, muscles, and machines: Universal performance characteristics of motors

    E-Print Network [OSTI]

    Marden, James

    Molecules, muscles, and machines: Universal performance characteristics of motors James H. Marden, piston engines, electric motors, and all types of jets. Dependence of force production and stress of materials and mechanisms. Organisms and machines move by exerting forces on their external environment

  13. Atoms, Molecules, Moles and Their Masses M. Kostic

    E-Print Network [OSTI]

    Kostic, Milivoje M.

    1 mol) of any substance is a fixed number, i.e. Avogadro's number ( 23 10022.6 AN ) of elementary.e. Avogadro's number, or 6.022E23 elementary particles. Since different elementary particles have different substance represent the mass in grams of Avogadro's number of atoms or molecules (whatever the substance

  14. REGULAR ARTICLE Transport properties of chrysazine-type molecules

    E-Print Network [OSTI]

    Gross, E.K.U.

    ­voltage characteristics of these isomers are calculated for two different connections of the molecule to gold leads and its connection to the leads can be identified by its transport characteristics. The calculated in miniaturization as well as clock speed. On the theoretical side, the generic task is to calculate the current

  15. Analyte sensing mediated by adapter/carrier molecules

    DOE Patents [OSTI]

    Bayley, Hagan (College Station, TX); Braha, Orit (College Station, TX); Gu, LiQun (Bryan, TX)

    2002-07-30

    This invention relates to an improved method and system for sensing of one or more analytes. A host molecule, which serves as an adapter/carrier, is used to facilitate interaction between the analyte and the sensor element. A detectable signal is produced reflecting the identity and concentration of analyte present.

  16. Free energy reconstruction from nonequilibrium single-molecule pulling experiments

    E-Print Network [OSTI]

    Weeks, Eric R.

    Free energy reconstruction from nonequilibrium single-molecule pulling experiments Gerhard Hummer also drives the system away from equilibrium. Nevertheless, we show how equilibrium free energy of an extension of Jarzynski's remarkable identity between free energies and the irreversible work. Recent

  17. Filming the Birth of Molecules and Accompanying Solvent Rearrangement

    E-Print Network [OSTI]

    Ihee, Hyotcherl

    the products. As a result, the properties of the solvent significantly affect the energy landscape, rates of Chemistry, Technical University of Denmark, Kemitorvet 207, 2800 Kgs. Lyngby, Denmark # Synchrotron Soleil Supporting Information ABSTRACT: Molecules are often born with high energy and large-amplitude vibrations

  18. Molecule-Mimetic Chemistry and Mesoscale Self-Assembly

    E-Print Network [OSTI]

    Prentiss, Mara

    Molecule-Mimetic Chemistry and Mesoscale Self-Assembly NED B. BOWDEN, MARCUS WECK, INSUNG S. CHOI, and possible uses for these processes and assemblies.6-22 Mesoscale Self-Assembly (MESA) Mesoscale Self technically, and especially in physics, a mesoscale object is one whose dimensions are comparable to the scale

  19. Carbon Capture and Storage, 2008

    SciTech Connect (OSTI)

    2009-03-19

    The U.S. Department of Energy is researching the safe implementation of a technology called carbon sequestration, also known as carbon capture and storage, or CCS. Based on an oilfield practice, this approach stores carbon dioxide, or CO2 generated from human activities for millennia as a means to mitigate global climate change. In 2003, the Department of Energys National Energy Technology Laboratory formed seven Regional Carbon Sequestration Partnerships to assess geologic formations suitable for storage and to determine the best approaches to implement carbon sequestration in each region. This video describes the work of these partnerships.

  20. Carbon Capture and Storage, 2008

    ScienceCinema (OSTI)

    None

    2010-01-08

    The U.S. Department of Energy is researching the safe implementation of a technology called carbon sequestration, also known as carbon capture and storage, or CCS. Based on an oilfield practice, this approach stores carbon dioxide, or CO2 generated from human activities for millennia as a means to mitigate global climate change. In 2003, the Department of Energys National Energy Technology Laboratory formed seven Regional Carbon Sequestration Partnerships to assess geologic formations suitable for storage and to determine the best approaches to implement carbon sequestration in each region. This video describes the work of these partnerships.